Papers for methodologies in CALYPSO package:
Crystal structure prediction:
- Yanchao Wang, Jian Lv, Li Zhu, and Yanming Ma
Crystal Structure Prediction via Particle Swarm Optimization
Phys. Rev. B 82, 094116 (2010) - Yanchao Wang, Jian Lv, Li Zhu, and Yanming Ma
CALYPSO: A method for crystal structure prediction
Comput. Phys. Commun. 183, 2063 (2012) - Xuecheng Shao, Jian Lv, Peng Liu, Sen Shao, Pengyue Gao, Hanyu Liu, Yanchao Wang, and Yanming Ma
A symmetry-orientated divide-and-conquer method for crystal structure prediction
J. Chem. Phys. 156, 014105 (2022)
Cluster structure prediction:
- Jian Lv, Yanchao Wang, Li Zhu, and Yanming Ma
Particle-swarm structure prediction on clusters
J. Chem. Phys. 137, 084104 (2012)
Two-Dimensional layer structure prediction:
- Yanchao Wang, Maosheng Miao, Jian Lv, Li Zhu, Ketao Yin, Hanyu Liu, and Yanming Ma
An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm
J. Chem. Phys. 137, 224108 (2012) - Xinyu Luo, Jihui Yang, Hanyu Liu, Xiaojun Wu, Yanchao Wang, Yanming Ma, Su-Huai Wei, Xingao Gong, and Hongjun Xiang
Predicting Two-Dimensional Boron-Carbon Compounds by the Global Optimization Method
J. Am. Chem. Soc. 133, 16285 (2011)
Superhard Materials Design:
- Xinxin Zhang, Yanchao Wang, Jian Lv, Chunye Zhu, Qian Li, Miao Zhang, Quan Li, and Yanming Ma
First-principles structural design of superhard materials
J. Chem. Phys. 138, 114101 (2013)
Surface reconstruction searching method:
- Shaohua Lu, Yanchao Wang, Hanyu Liu, Mao-sheng Miao, and Yanming Ma
Self-assembled ultrathin nanotubes on diamond (100) surface
Nature Commun. 5, 3666 (2014)
Structure Prediction of Atoms Adsorbed on Two-Dimensional Layer Materials:
- Bo Gao, Xuecheng Shao, Jian Lv, Yanchao Wang, and Yanming Ma
Structure Prediction of Atoms Adsorbed on Two-Dimensional Layer Materials: Method and Applications
J. Phys. Chem. C 119, 20111 (2015)
X-ray diffraction data-assisted structure searches:
- Pengyue Gao, Qunchao Tong, Jian Lv, Yanchao Wang, and Yanming Ma
X-ray diffraction data-assisted structure searches
Comput. Phys. Commun. 213, 40 (2016)
Construction of crystal structure prototype database:
- Chuanxun Su, Jian Lv, Quan Li, Hui Wang, Lijun Zhang, Yanchao Wang, and Yanming Ma
Construction of crystal structure prototype database: methods and applications
J. Phys-Condens. Matter 29, 165901 (2017)
Inverse design of inorganic electrides:
- Yunwei Zhang, Hui Wang, Yanchao Wang, Lijun Zhang, and Yanming Ma
Computer-Assisted Inverse Design of Inorganic Electrides
Phys. Rev. X 7, 011017 (2017)
Protein structure prediction method:
- Pengyue Gao, Sheng Wang, Jian Lv, Yanchao Wang, and Yanming Ma
A database assisted protein structure prediction method via a swarm intelligence algorithm
RSC Adv. 7, 39869 (2017)
Accelerating CALYPSO Structure Prediction by Machine Learning Potentials:
- Qunchao Tong, Lantian Xue, Jian Lv, Yanchao Wang, and Yanming Ma
Accelerating CALYPSO Structure Prediction by Data-driven Learning of Potential Energy Surface
Faraday Discuss. 211, 31 (2018) - Zhenyu Wang, Xiaoyang Wang, Xiaoshan Luo, Pengyue Gao, Ying Sun, Jian Lv, Han Wang, Yanchao Wang and Yanming Ma
Concurrent learning scheme for crystal structure prediction
Phys. Rev. B 109, 094117 (2024)
Interface structure prediction method:
- Bo Gao, Pengyue Gao, Shaohua Lu, Jian Lv, Yanchao Wang and Yanming Ma
Interface structure prediction via CALYPSO method
Sci. Bull. 64, 301(2019)
A method for identifying transition states in solids:
- Ketao Yin, Pengyue Gao, Xuecheng Shao, Bo Gao, Hanyu Liu, Jian Lv, John S. Tse, Yanchao Wang and Yanming Ma
An automated predictor for identifying transition states in solids
npj Comput. Mater. 6, 16 (2020)
Deep learning generative model for generating crystal:
- Xiaoshan Luo, Zhenyu Wang, Pengyue Gao, Jian Lv, Yanchao Wang, Changfeng Chen and Yanming Ma
Deep learning generative model for crystal structure prediction
npj Comput. Mater. 10, 254 (2024)
Representing crystal potential energy surfaces:
- Lu Li, Bing Yu, Pengyue Gao, Jian Lv, Lei Zhang, Yanchao Wang and Yanming Ma
Representing crystal potential energy surfaces via a stationary-point network
Acta Mater. 281, 120403 (2024)
CALYPSO Method Review:
- Yanchao Wang, Jian Lv, Pengyue Gao and Yanming Ma
Crystal Structure Prediction via Efficient Sampling of the Potential Energy Surface
Acc. Chem. Res. 55, 2068 (2022) - Yanchao Wang and Yanming Ma
Perspective: Crystal structure prediction at high pressures
J. Chem. Phys. 140, 040901 (2014) - Yanchao Wang, Jian Lv, Li Zhu, Shaohua Lu, Ketao Yin, Quan Li, Hui Wang, Lijun Zhang and Yanming Ma
Materials discovery via CALYPSO methodology
J. Phys.: Condens. Matter 27, 203203 (2015) - Hui Wang, Yanchao Wang, Jian Lv, Quan Li, Lijun Zhang and Yanming Ma
CALYPSO structure prediction method and its wide application
Comp. Mater. Sci. 112, 406 (2016) - Yanchao Wang, Jian Lv, Quan Li, Hui Wang and Yanming Ma
CALYPSO Method for Structure Prediction and Its Applications to Materials Discovery:
Handbook of Materials Modeling. Volume 2 Applications: Current and Emerging Materials (2018) - Qunchao Tong, Jian Lv, Pengyue Gao and Yanchao Wang
The CALYPSO methodology for structure prediction
Chin. Phys. B 28, 106105 (2019) - Pengyue Gao, Bo Gao, Shaohua Lu, Hanyu Liu, Jian Lv, Yanchao Wang and Yanming Ma
Structure search of two-dimensional systems using CALYPSO methodology
Front. Phys. 17, 23203 (2022)
Publications from the use of CALYPSO :
2024
- Hongya Wang, Yichen Song, Guangyi Huang, Feng Ding, Liyang Ma, Ning Tian, Lu Qiu, Xian Li, Ruimin Zhu, Shenyang Huang, Hugen Yan, Xian Hui Chen, Liping Ding, Changlin Zheng, Wei Ruan and Yuanbo Zhang
Seeded growth of single-crystal black phosphorus nanoribbons
Nat. Mater. 23, 470 (2024) - Lei Yin, Ruiqing Cheng, Xuhao Wan, Jiahui Ding, Jun Jia, Yao Wen, Xiaoze Liu, Yuzheng Guo, and Jun He
High-κ monocrystalline dielectrics for low-power two-dimensional electronics
Nat. Mater. (2024) - Sen Shao, Jian Lv, Xin Li, Lu Li, Peng Liu, Zhaodong Liu, Changfeng Chen, Yanchao Wang, and Yanming Ma
New MgSiO4H2 Phases as Potential Primary Water Carriers into the Deep Earth
Phys. Rev. Lett. 133, 214101 (2024) - Xin-Ling He ,Wenbo Zhao,Yu Xie, Andreas Hermann, Russell J Hemley, Hanyu Liu and Yanming Ma
Predicted hot superconductivity in LaSc2H24 under pressure
Proc. Natl. Acad. Sci. 121, e2401840121 (2024) - Yue Liu, Tian Cui and Da Li
Why Does a Transition Metal Dichalcogenide Nanoribbon Narrow into a Nanowire under Electron Irradiation?
J. Am. Chem. Soc. (2024) - Meng-hui Wang, Zhengxuan Wang, Guangtao Wang, Haolin Song, Yuhao Fu, Lu Li and Zhong-hua Cui
High Transition Temperature Driven by Type-II Dirac Fermions in Topological Superconductor B7Be2B7 Nanosheet
Nano Lett. 24, 11831 (2024) - Zhen Gao, Fengxian Ma, Ziming Zhu, Qin Zhang, Ying Liu, Yalong Jiao and Aijun Du
Ultrahigh Néel Temperature Antiferromagnetism and Ultrafast Laser-Controlled Demagnetization in a Dirac Nodal Line MoB3 Monolayer
Nano Lett. 24, 10964 (2024) - Kai Zhang, Guanxing Li, Chen Zou, Shiyuan Chen, Songda Li, Zhong-Kang Han, Ying Jiang, Wentao Yuan, Hangsheng Yang, Maria Veronica Ganduglia-Pirovano, and Yong Wang
A CeO2 (100) surface reconstruction unveiled by in situ STEM and particle swarm optimization techniques
Sci. Adv. 10, eadn7904 (2024) - Jun Ma, Teng-Teng Chen, Honglin Li, Dennis Bumüller, Florian Weigend, Tian Jian, Manfred M. Kappes, Detlef Schooss, Wan-Lu Li, Xiao-Peng Xing, and Lai-Sheng Wang
On the remarkable resistance to oxidation by the Bi18− cluster
Sci. Adv. 10, eads4724 (2024) - Feng Peng, Yanming Ma, Chris J. Pickard, Hanyu Liu, Maosheng Miao
Universal insertion of molecules in ionic compounds under pressure
Natl. Sci. Rev. 11, nwae016 (2024) - Ying Sun , Xin Zhong , Hanyu Liu and Yanming Ma
Clathrate metal superhydrides under high-pressure conditions: enroute to room-temperature superconductivity
Natl. Sci. Rev. 11, nwad270 (2024) - Shenghai Pei, Zejuan Zhang, Chenyin Jiao, Zhenyu Wang, Jian Lv, Yujun Zhang, Mingyuan Huang, Yanchao Wang, Zenghui Wang and Juan Xia
Quantitative regulation of electron-phonon coupling
Rep. Prog. Phys. 87 078001 (2024) - Xing Li, Aitor Bergara, Xiaohua Zhang, Shicong Ding, Yong Liu, and Guochun Yang
Superconducting skutterudite-like CeP3
Phys. Rev. B. 109, 054522 (2024) - Caiwen Lu, Kang Yang, Wenwen Cui, Jian Hao, Jingming Shi, and Yinwei Li
Stability of XeK4 compound under extreme conditions
Phys. Rev. B. 110, 024111 (2024) - Chun-Mei Hao, Xing Li, Artem R. Oganov, Jingyu Hou, Shicong Ding, Yanfeng Ge, Lin Wang, Xiao Dong, Hui-Tian Wang, Guochun Yang, Xiang-Feng Zhou, and Yongjun Tian
Superconductivity in compounds of sodium-intercalated graphite
Phys. Rev. B. 108, 214507 (2024) - Zefang Wang, Hong jian Zhao, Xin Zhong, Hanyu Liu, and Yanming Ma
Unlocking the origin of stability and superconductivity in LaBeH8 at submegabar pressure
Phys. Rev. B. 109, 214506 (2024) - Chuan Wang , Meng Lv, Ronghao Hu , Junqing Wang and Yang Zhao
Prediction of stability of tenfold-coordinated silica up to 200 TPa pressure based on ab initio calculations with all-electron pseudopotentials
Phys. Rev. B. 109, 134112 (2024) - Yan Gao, Tian Cui and Da Li
Predicted pressure-induced s-d electron transition of hydrogen in electride (Na2He)4H
Phys. Rev. B. 109, 184102 (2024) - Si-Yuan Liu, Pei-Ying Huo, Wei-Zhou Jiang, Rong-Yao Yang, and Yan-Hui Liu
Hydrogen bond conversion and near room temperature superconductivity in oxygen hydrides
Phys. Rev. B. 109, 184102 (2024) - Kejun Yu, Yichen Liu, Botao Fu, Run-Wu Zhang, Da-shuai Ma, Xiao-ping Li, Zhi-Ming Yu, Cheng-Cheng Liu, and Yugui Yao
Design monolayer iodinenes based on halogen bond and tiling theory
Phys. Rev. B. 109, 125423 (2024) - Shoutao Zhang, Hong Yu, Jiahui Wei, Ting Zhong, Jiance Sun, Qianyi Wang, Lulu Liu, Haiyang Xu, Jiangang Ma, and Hanyu Liu
High-Te superconductivity in squeezed cubic CSeH6 and C2TeH8 ternary polyhydrides
Phys. Rev. B. 109, 174507 (2024) - Qingzhuo Duan, Lihui Zhan, Junyu Shen, Xin Zhong, and Cheng Lu
Predicting superconductivity near 70 K in 1166-type boron-carbon clathrates at ambient pressure
Phys. Rev. B. 109, 054505 (2024) - Gui Wang, Pu Huang, Zhengfang Qian, Peng Zhang, and Su-Huai Wei
High-temperature superconductivity in a two-dimensional electride
Phys. Rev. B. 109, 014504 (2024) - Zhenyu Wang, Xiaoyang Wang, Xiaoshan Luo, Pengyue Gao, Ying Sun, Jian Lv, Han Wang, Yanchao Wang, and Yanming Ma
Concurrent learning scheme for crystal structure prediction
Phys. Rev. B. 109, 094117 (2024) - Kun Gao, Wenwen Cui, Jingming Shi, Artur P. Durajski, Jian Hao, Silvana Botti, Miguel A. L. Marques, and Yinwei Li
Prediction of high-Tc superconductivity in ternary actinium beryllium hydrides at low pressure
Phys. Rev. B. 109, 014501 (2024) - Kang Yang, Ke Yang, Tong Yang, Jingyu He, Ming Yang, and Tong Zhou
Potential existence of Xe3CO2 compounds with distinct Xe-C covalent bonds under pressures of Earth's core
Phys. Rev. B. 110, 054108 (2024) - Simin Li, Weiguo Sun, Hanyu Liu, Cheng Lu, and Feng Peng
Superconducting properties of rare-earth boron hydrides at high pressure studied by first-principles calculations
Phys. Rev. B. 110, L060514 (2024) - Kang Yang, Jingming Shi, Wenwen Cui, Jian Hao, and Yinwei Li
Stability and superionicity of NH4S and NH4S2 at extreme conditions
Phys. Rev. B. 110, 054111 (2024) - Qinfang Wang, Wenwen Cui, Weishuo Xu, Kun Gao, Jian Hao, Jingming Shi, Hanyu Liu, and Yinwei Li
Pressure-stabilized electride Li10Si with superconducting and superionic behavior
Phys. Rev. B. 110, 134114 (2024) - Qianyi Wang, Jiahui Wei, Ting Zhong, Jiance Sun, Bo Gao, Li Zhu, Hanyu Liu, and Shoutao Zhang
Superconducting dense lithium-based germanides with electride states
Phys. Rev. B. 110, 144523 (2024) - Min Zou, Wenwen Cui, Jian Hao, Jingming Shi, and Yinwei Li
Exploring NHx-Xe compounds with high hydrogen storage capacity and stability at high pressure
Phys. Rev. B. 110, 184105 (2024) - Yiwei Liang, Xinyan Lin, Biao Wan, Zhaopeng Guo, Xuyan Cao, Dexi Shao, Jian Sun, and Huiyang Gou
Topological electride of t-YCl
Phys. Rev.Research 6, 023249 (2024) - Bi Zhang, Meiling Xu, Yu Xin, Shuyi Lin, Jian Hao, Yanchao Wang, and Yinwei Li
Sodium chloride induced nitrogen salt with cyclo-N5 anions at high pressure
Phys. Rev.Research 6, 033213 (2024) - Lu Li, Pengyue Gao, Wei Zhang, Guoji Liu, Jian Lv, and Yanchao Wang
Phase transitions of ice VIII-VII-X: A potential energy landscape perspective
Phys. Rev.Research 6, 043085 (2024) - Taylan Gorkan, Dogukan Hazar Ozbey, Mehmet Emin Kilic, and Engin Durgun
Two-dimensional 2r-In2Se3 in bilayer-like coloring triangle lattice: Mechanical, electronic, transport, and photocatalytic properties
Phys. Rev.Research 8,114001 (2024) - Dan Han, Bonan Zhu, Zenghua Cai, Kieran B. Spooner,Stefan S. Rudel,Wolfgang Schnick, Thomas Bein, David O. Scanlon, and Huberrt Ebert
Discovery of multi-anion antiperovskites X6NFSn2 (X= Ca, Sr) as promising thermoelectric materials by computational screening
Matter 7, 158 (2024) - Haojie Huang, Ting Zhang, Zebin Ren, Yandong Ma, Yunlong Guo, Jichen Dong, and Yunqi Liu
Stability of 2D Crystals from Tessellation
"Adv. Funct. Mater. 2400380 (2024)" - Jun Jia, Zhaofu Zhang, Anyang Wang, Yonghui Liu, Zheng Liu, Jun Wang, Yuzheng Guo, Li Peng, Jun Li, and John Robertson
Design of Bimetallic Boronene Structures Leveraging Neighboring Effects for Efficient Electrocatalytic CO2 Reduction Reaction
"Adv. Funct. Mater. 24 12056 (2024)" - Yao Wang, Ziang Ren, Jinsen Zhang, Shaohua Lu, Chenqiang Hua, Huadong Yuan, Jianmin Luo, Yujing Liu, Jianwei Nai, Xinyong Tao
Prediction of Novel Trigonal Chloride Superionic Conductors as Promising Solid Electrolytes for All-Solid-State Lithium Batteries
Adv. Sci. 2404213 (2024) - Lai Wei, Qinyang Li, Yuqi Song, Stanislav Stefanov, Rongzhi Dong, Nihang Fu,Edirisuriya M. D. Siriwardane, Fanglin Chen, and Jianjun Hu
Crystal Composition Transformer: Self-Learning Neural Language Model for Generative and Tinkering Design of Materials
Adv. Sci. 2304305 (2024) - Zhiyu Fang, Jiaxin Jiang, Hongyan Guo, Xiangsong Lin, Xiaojun Wu, Zhiwen Zhuo, Ning Lu
Ultrahigh Potassium Storage Capacity of Ca2Si Monolayer with Orderly Multilayered Growth Mechanism
Small 2401736 (2024) - Yuxiang Gao, Ying Zhang, Shuang Liu, Bo Jin, Linlin Guo, Xu Guo, Zhen Yao, Peng Wang, and Bingbing Liu a
N18 ring: A building block for constructing 1D and 2D polymeric nitrogen frameworks
Sci. Bull. (2024) - Xin Yu, Wenyuan Jin, Jiafei Pang, Jingning Zuo, Xiaoyu Kuang and Cheng Lu
A multifunctional Mg2Si monolayer with negative Poisson's ratio and ultrahigh thermoelectric performance at room temperature
J. Mater. Chem. A, 12, 1488 (2024) - Jiayu Gao, Wenyuan Zhang, Aitor Bergara and Guochun Yang
C6N2S monolayer: an auxetic material with ultralow diffusion barrier and high storage capacity for potassium-ion batteries
J. Mater. Chem. A Advance Article (2024) - Javed Rehman, Jiayu Gao, Tong Yu, Adel El-marghany and Guochun Yang
A novel 2D VC4 as a promising Na-host material for Na-ion batteries: computational insights
J. Mater. Chem. A, 12, 6703 (2024) - Guanghui Zhang, Wencai Yi, Yiqing Cao, Shengli Zhang and Xiaobing Liu
Achieving ultrahigh energy density and excellent stability in carbon pentazole
J. Mater. Chem. A, Advance Article - Dexing Wang, Fusheng Zhang, Jianglong Wang, Xingqiang Shi, Penglai Gong, Huanjuan Liu, Mengqi Wu, Yingjin Wei and Ruqian Lian
High-throughput screening of stable layered anode materials A2TMO3Cl for chloride-ion batteries
J. Mater. Chem. A, 12, 8302 (2024) - Feilong Wang, Meiling Xu, Xiaodong Zhou, Chengxi Huang, Jian Hao and Yinwei Li
Stoner Ferromagnetism in Intrinsic BeC5 Monolayer
ACS Materials Lett. 6, 36 (2024) - Xue Li, Hefei Li and Hanyu Liu
Pressure-induced superconductivity in tantalum superhydrides
Mater. Today. Phys. 40 , 101297 (2024) - Xu Han, Shoujun Huang, Xusheng Li , Dan Li, Yu Liu, Yiwen Fu and Haiyan Wang
Theoretical research on the geometric structure and electronic properties of medium-sized LaHnq (n=2-20, q=0, 1) clusters
Int. J. Hydrogen. Energ. 50, 717 (2024) - Yue-Wen Fang , Đorđe Dangić and Ion Errea
Assessing the feasibility of near-ambient conditions superconductivity in the Lu-N-H system
Commun Mater 5, 61 (2024) - Shuai Han , Yunxian Liu, , Xinrui Zhang , Xin Chen , Yongsheng Zhang , Runze Yu , Xiaobing Liu
Metallic superhard CaB12 with novel waffle-like boron backbone
Acta. Mater. 272, 119950 (2024) - C. He , D. Chen , W.X. Zhang
Machine learning-driven shortening the screening process towards high-performance nitrogen reduction
J. Colloid Interf Sci 676 (2024) - Qiong Peng, Javed Rehman , Mehwish K. Butt , Donghong Wang , Lin Tao , Ammar M. Tighezza, Jiayu Dai
Theoretical evaluation of newly predicted VC4 monolayer for Li-ion batteries
J. Energy Storage 95, 112591 (2024) - Aixinye Zhang, Mingxiang Zhang, Tongying Han, Hang Su, Wenyue Guo, Hao Ren, Feng Ding, and Wen Zhao
Evolutionary Pathways of T‐Phase Transition Metal Dichalcogenides: A Comprehensive Study of PtxSey Clusters
ACS Appl. Mater. Interfaces 16, 49651 (2024) - Kai Zhang, Haifeng Lv, Xiaojun Wu and Jinlong Yang
Two-dimensional alkali auride bimetallene semiconductors
Sci China Mater 67, 1209 (2024) - Siyuan Zhou, Hao Tian, Xiaoyu Kuang, Siyu Jin, Miao Yu, Jichao Chen and Aijie Mao
Piezochromic effects and low-pressure superconductivity discovered in inorganic halide perovskite RbPbI3
J. Mater. Chem. C, 12, 245 (2024) - Siyu Jin, Xiaoyu Kuang, Xilong Dou, Andreas Hermann and Cheng Lu
Sodalite-like carbon based superconductors with Tc about 77 K at ambient pressure
J. Mater. Chem. C, 12, 1516 (2024) - Xing Li , Aitor Bergara , Xiaohua Zhang , Fei Li , Yong Liu and Guochun Yang
Superconducting Ce2P3 and CeP2 with an interesting planar P layer
J. Mater. Chem. C, 12, 2526 (2024) - Yiming Zhang, Meiling Xu, Jian Hao and Yinwei Li
Unveiling the influence of the boron clathrate lattice on superconductivity in a ternary Mg-La-B system
J. Mater. Chem. C, Advance Article (2024) - Xiaojun Wang, Xiao Tang, Limin Shi, Xin Chen and Xiaobing Liu
Orientated hydrogen chains favor superconductivity in germanium sulfur hydrides
J. Mater. Chem. C, Advance Article (2024) - Fanjunjie Han and Guochun Yang
Ferromagnetism above room temperature in Janus Fe2X (X = S, Se) monolayers
J. Mater. Chem. C, 12, 6663 (2024) - Qiuping Yang, Ying Zhao, Xue Jiang, Baotian Wang and Jijun Zhao
Unconventional stoichiometric two-dimensional potassium nitrides with anion-driven metallicity and superconductivity
J. Mater. Chem. C (2024) - Truong-Tho Pham, Viet-Ha Chu and Duc-Long Nguyen
First principles prediction unveils high-Tc superconductivity in YSc2H24 cage structures under pressure
J. Mater. Chem. C (2024) - Man Yao, Jiao Chen*, Xinyong Cai, Yongliang Tang, Yuxiang Ni, Chunsheng Guo, Hongyan Wang, Bai Sun, and Yuanzheng Chen
Two-Dimensional Janus Nanostructures M2AB (M = Si, Ge, Sn, A/B = N, P, As) for Piezoelectric Power Generation
ACS Appl. Nano Mater. 7, 7773 (2024) - Chunhong Long and Peihao Huang
Theoretical Design of Tellurium-Based Two-Dimensional Perovskite Photovoltaic Materials
Molecules 29, 3155 (2024) - Tianya Li, Guangtao Yu, E. Yang, and Wei Chen
Hypercoordinated Si/Ge driving excellent HER catalytic performance in new TM2X (X = Si and Ge) monolayers: a high-throughput investigation by screening transition metal elements
Inorg. Chem. Front. (2024) - Song Yu, Huajian Pan, Xinzhuo Zhou, Xuepeng Xu, Dongxiao Yang, and Gang Bi
Novel two-dimensional molybdenene as a promising electrocatalyst for the nitrogen reduction reaction: a first-principles prediction
Nanoscale (2024) - Wenlin Xu, Dengjie Yan, Liguo Zhu, Yifei Wang, Lingxin Kong, Bin Yang and Baoqiang Xu
Prediction of stable structure and unique charge transfer in Li-Pt intermetallic compounds under pressure
J. Mater. Res. Technol.33,3818 (2024) - Lei Duan, Xiaodong Yao, Yi Peng, Yating Jia, Yanteng Wei, Xiaoming Chen, Yagang Feng, Shichang Cai, Shun Wang, Ying Liu, Zhiwei Zhao, Changqing Jin, Xiaowei Liang and Jinlong Zhu
Pressure-induced anomaly of transport properties and structural transition in layered ferromagnetic metal TlCo2S2
J. Alloy Compd. 1009, 176986 (2024) - Zheng Shu, Huifang Xu, Hejin Yan and Yongqing Cai
Strong anisotropy of thermal transport in the monolayer of a new puckered phase of PdSe
Front. Phys. 19, 33202 (2024) - Xiaoyu Yang, Kun Zhou, Xin He and Lijun Zhang
Methods and applications of machine learning in computational design of optoelectronic semiconductors
Sci China Mater 67, 1042 (2024) - Yaqi Wang, Huasheng Sun, Shihai Wu, Ang Li, Yi Wan, Erjun Kan, and Chengxi Huang
Prediction of high-temperature ferromagnetic semiconductors in tetrahedral superlattices
Sci China Mater 67, 1225 (2024) - Xiaowei Liang, Xudong Wei, Eva Zurek, Aitor Bergara, Peifang Li, Guoying Gao, and Yongjun Tian
Design of high-temperature superconductors at moderate pressures by alloying AlH3 or GaH3
Matter Radiat. Extremes 9, 018401 (2024) - Jurong Zhang , Hanyu Liu, Changfeng Chen and Yanming Ma
Sequestration of helium and xenon via iron-halide compounds in early Earth
Matter Radiat. Extremes 9, 037403 (2024) - Yanlei Geng, Jianfu Li, Zhaobin Zhang, Yang Lv, Mengxin Lu, Mengyuan Zhu, Yong Liu, Jianan Yuan, Qingyang Hu, Xiaoli Wang
Downshift of d-states and the decomposition of silver halides
Matter Radiat. Extremes 9, 067804 (2024) - Xinru Peng, Jiayao Li, Jingshuang Dang, Shiwei Yin, Hengyan Zheng, Changwei Wang, and Yirong Mo
Conformational Preference of Lithium Polysulfide Clusters Li2Sx(x=4-8) in Lithium-Sulfur Batteries
Inorg. Chem. 63, 4716 (2024) - Bo Jin, Shuang Liu, Kuo Hu, Zhen Yao and Bingbing Liu
Ambient-Condition Recoverable Polymeric N10 Discovered from the Predicted Zr-N Compounds
Inorg. Chem. 63, 12615 (2024) - Xing Li, Zixuan Guo, Xiaohua Zhang, and Guochun Yang
Layered Hydride LiH4 with a Pressure-Insensitive Superconductivity
Inorg. Chem. 63, 8257 (2024) - Jing-kai Xu, Hui-yu Zhang, and Zhong-hua Cui
Fluxional Behavior and Stability of the Cu2B8- Cluster: A Copper Borozene with a Freely Rotating Cu2 Dimer
Inorg. Chem. 63, 18502 (2024) - Shicong Ding, Li Zhu, Xiaohua Zhang, Yong Liu, Xiang-Feng Zhou, and Guochun Yang
Superconductivity in Diamond-Like BC15
Inorg. Chem. 63, 18781 (2024) - Da Chen, YiXu Wang, David Schnieders, and Richard Dronskowski
Structure, Synthetic Pathway, and Properties of Metastable Phosphorus Carbide, P4C3
Inorg. Chem. 63, 22170 (2024) - Hongyun Lang , Xuepeng Shao, Xuying Wang , Weihua Wang, Xin Bao, Shiyu Xing, Yong Sun, and Peifang Li
Crystal structure and electronic properties of BrF under high-pressure
Chin. J. Phys 89, 250 (2024) - Pan Zhang, Yuelong Ding, Wenwen Cui, Jian Hao, Jingming Shi, and Yinwei Li
Unveiling unconventional CH4-Xe compounds and their thermodynamic properties at extreme conditions
J. Chem. Phys. 161, 014501 (2024) - Jing-kai Xu, Hui-yu Zhang, Li-juan Cui, and Zhong-hua Cui
Dual structural fluxionality in the copper borozene complex Cu3B8−: A two-layered molecular rotor
J. Chem. Phys. 161, 174306 (2024) - Zhaolong Sun, Pingping Liang , Qimeng Liu, Bo Cui and Nan Gao
Hydrogen and oxygen mixed-termination for nitrogen-vacancy quantum sensors in hexagonal diamond
Vacuum 219, 112719 (2024) - Zhang Tian ,Meng Zhou ,Jia-He Lin,Xiao Jia
Structural characteristics, mechanical properties, electronic behavior, and lattice thermal conductivities for novel LaX phases (X = P, As, Sb)
Vacuum 226, 113331 (2024) - Jinyan Zhao, Zihao Yao, Rhys J. Bunting, Yaqiu Wang, Jianguo Wang
Identifying Pd9Ox as the optimum catalyst for the direct synthesis of H2O2 through microkinetic modeling with coverage effects
Chem. Eng. Sci 295, 120199 (2024) - Haiyan Yan, Lei Chen, Long Feng, Yuxuan Chen, Meiguang Zhang, Qun Wei
Two dense semiconducting phases of LiInTe2 under high pressure
Vacuum 225, 113256 (2024) - Hui Du, Shuailing Ma, Hui Wang, Shifeng Niu and Shijie Liu
Novel cage-like all-nitrogen molecular crystal stable under ambient conditions
Vacuum 221, 112909 (2024) - Bohan Cao, Mengxin Yang, Jiajin Chen , Min Liang , Tian Cui ,and Fubo Tian
Impact of varying Nb content on conventional superconductivities in Nb-Si systems
Mater. Today. Commun. 38, 107666 (2024) - P.Arjun,V.Nagarajan, and R.Chandiramouli
First-principles calculations on mechanical and electronic properties of C72 nanocage under high pressure
Mater. Today. Commun. 38, 108010 (2024) - Xinlei Gao, Shuli Wei, Xu Liu, Yanhui Guo, Qiang Chang, Da Li and Yuping Sun
First-principles calculations on structural stability and electronic properties of two pressure-stabilized N-rich Sr(N5)2 compounds
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New oxide structures clearing up the origin of two-dimensional electron gas in AlGaN/GaN heterostructures
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Structural, electronic, and spectral properties of AlnCuk (n = 1–16; k= 0, ±1) alloy clusters
J. Phys. Chem. Solids 180, 111453 (2023) - Busheng Wang, Katerina P. Hilleke, Samad Hajinazar, Gilles Frapper, and Eva Zurek
Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases
J. Chem. Theory Comput. 19, 7960 (2023) - Shunwei Yao, Wenjing Hu, Ben Wang, Lin Peng, Tingting Shi, Xiaolin Liu, Jing Chen, Jia Lin, Dao-Xin Yao, Xianfeng Chen
Superconductivity determined by the S-H framework in CH4- inserted S-H framework hydrides under high pressures
J. Chem. Phys. 159, 044714 (2023) - Tsuji, Yuta; Yoshioka, Yuta; Okazawa, Kazuki and Yoshizawa, Kazunari
Exploring Metal Nanocluster Catalysts for Ammonia Synthesis Using Informatics Methods: A Concerted Effort of Bayesian Optimization, Swarm Intelligence, and First-Principles Computation
ACS Omega 8,30335 (2023) - Hiren S. Patel, Vishnu A. Dabhi, and Aditya M. Vora
Investigating Electronic, Optical, Thermodynamic, and Thermoelectric Properties of SrO and SrO2 Phases: A Density Functional Theory Approach
ACS Omega 8, 43008 (2023) - Xiao-Feng Gao, Guang-Hui Liu, Xian-Kai Hu, Lan-Li Chen, Ben-Chao Zhu, Ding-Shan Zheng, and Yan-Hua Liao
DFT-Based Study of the Structure, Stability, and Spectral and Optical Properties of Gas-Phase NbMgn(n=2-12) Clusters
ACS Omega 8, 41391 (2023) - Yingying Chen , Enci Zuo , Gang Jiang, Li Chen, Aijie Mao and Xilong Dou
Insights into the structures and elastic properties of Mg-Sn compounds with superconductivity
Vacuum 215, 112265 (2023) - Jiahui Yu, Chaozheng He, Jinrong Huo, Chenxu Zhao and Lingmin Yu
CO2 capture, separation, and storage on MgSiP2 monolayer: A first-principles study
Vacuum 207, 111693 (2023) - Yuanqi Jiang, Jian Lv, Weixian He and Ping Peng
Shed light on new growth pattern in rapid solidified Ta metal: MD simulation, DFT calculation and CALYPSO search
Vacuum 216, 112423(2023) - Jie Zhuang, Zhihui Li, Tian Cui and Da Li
C358x: A 2D Hexagon-Free Carbon-Based Anode Material for Li-Ion Batteries
Adv. Theory Simul. 6, 2300253 (2023) - Lei Chen, Quanmin Xie, Yongsheng Jia and Yingkang Yao
Theoretical study on structural and mechanical properties of Si-containing ternary transition metal nitrides M0.5Si0.5N (M = Ti, Zr, Hf)
RSC Adv. 13, 9109 (2023) - Qiang Yin, Hanqing Wang, Jinping Zhao, Chengjun Li and Yu Mao
A DFT study towards dynamic structures of iron and iron carbide and their effects on the activity of the Fischer-Tropsch process
RSC Adv. 13, 34262 (2023) - Chunlai Huang, Junping and Chuying Ouyang
Theoretical prediction on net boroxene as a promising Li/Na-ion batteries anode
RSC Adv. 13, 16758 (2023) - Huasheng Sun, Ziyang Qu, Ang Li, Yi Wan, Fang Wu, Chengxi Huang and Erjun Kan
Prediction of tunable room-temperature ferromagnetism, ferroelectricity, and ferroelasticity in a CrNCl monolayer
Appl. Phys. Lett. 123, 042901 (2023) - Zhaoyong Guan, Linhui Lv, Ziyuan An, Ya Su, Yanyan Jiang, Xuming Wu and Shuang Ni
Van der Waals Stacked 2D-Layered Co2Ge2Te6 with High Curie Temperature and Large Magnetic Crystal Anisotropy
J. Phys. Chem. C 127, 5991 (2023) - Javed Rehman, Tong Yu, Adel El-marghany, Mohamed F. Shibl, and Guochun Yang
Highly Conductive and Stable Two-Dimensional WC44 Acting as an Efficient Anode Material for Alkali-Metal Ion Batteries: Insight from DFT
J. Phys. Chem. C 127, 23592 (2023) - Jichao Chen, Xiaoyu Kuang, Xilong Dou, Siyu Jin, Miao Yu, Siyuan Zhou, Jiancheng Ma, Yangbo Li and Aijie Mao
Prediction of Stability and Superconductivity in Ternary Hydride Li2BeH6: Two Metastable Superconductors
J. Phys. Chem. C 127, 22287 (2023) - Siyuan Zhou, Xiaoyu Kuang, Fangguang Kuang, Jiasi Qiu, Miao Yu, Jichao Chen, Jiancheng Ma, Yangbo Li, Fengzhang Tang and Aijie Mao
Insight into the Structural, Optical and Mechanical Properties of RbSnX3 (X = Cl, Br, I) under High Pressure
J. Phys. Chem. C 127, 13346 (2023) - Rui Niu, Ying-Ming Liu, Han-Bin Ding, Yu-Jie Feng, Chun-Lei Yang, Guo-Hua Zhong
Structures and Low-Pressure High-Temperature Superconductivity of a SB-Based Hydride SBH7
J. Phys. Chem. C 127, 20169 (2023) - Tong Yang, Ke Yang, Tao Zhu, Ting Ting Song, Tian Bao, Jun Zhou, Shi Jie Wang, Yunjiang Jin, Martin Callsen and Ming Yang
Structural Reconstruction Modulated Physical Properties of Titanium Oxide at the Monolayer Limit
J. Phys. Chem. C 127, 5631 (2023) - Shifeng Niu, Shuang Liu, Zhen Yao, Shijie Liu, Zhenxing Yang and Peng Wang
New Transformation Pathway of cg-N from HeN4 under Moderate Pressure
J. Phys. Chem. C 127, 6655 (2023) - Rishi Rao and Li Zhu
Unleashing the Potential of Strain-Engineered Ferroelectric Oxynitrides for Optimal Photovoltaic Performance
J. Phys. Chem. C 127, 15107 (2023) - Zheng Wang, Haifei Qin, Jiao Chen, Xinyong Cai, Panlong Kong, Zhen Liu, Bai Sun, Hongyan Wang, Yuxiang Ni and Yuanzheng Chen
A semiconductor Sc2S3 monolayer with ultrahigh carrier mobility and UV blocking filter application
Phys. Chem. Chem. Phys. 25, 5550 (2023) - Yin L. Xu, Yang M. Chen, Xiao Z. Yan, Yi B. Huang, Xing Z. Zhou, Quan X. Wu, Xiao W. Sheng and Fang G. Kuang
First-principles study of the structures and superconductivity of H-S-La systems under high pressure
Phys. Chem. Chem. Phys. 25, 29283 (2023) - Zhicui Wang, Huan Lou, Xu Yan, Yong Liu and Guochun Yang
2D antiferromagnetic semiconducting FeCN with interesting properties
Phys. Chem. Chem. Phys. 25, 32416 (2023) - Fanjunjie Han , Xu Yan , Aitor Bergara , Wenjing Li , Hong Yu and Guochun Yang
A Janus CrSSe monolayer with interesting ferromagnetism
Phys. Chem. Chem. Phys. 25, 29672 (2023) - Fang Liu,b Xianfei Chen, Yi Huang, Chaozhu Shu, Na Li, Beibei Xiao and Lianli Wang
Prediction of a planar BxP monolayer with inherent metallicity and its potential as an anode material for Na and K-ion batteries: a first-principles study
Phys. Chem. Chem. Phys. 25, 27994 (2023) - Yu-qian Liu, Gai-ru Yan, Li-juan Cui, Bing Yan, Sudip Pan and Zhong-hua Cui
Mimicking the C2 molecule: M2B2 and M3B2+ clusters (M = Li, Na) and the reactivity of the N-heterocyclic carbene bound Li2B2 complex
Phys. Chem. Chem. Phys. 25, 24853 (2023) - Danhong Wang, Zhifang Yang, Wenliang Li and Jingping Zhang
B3S2 monolayer as an anode material for Na/K-ion batteries: a first-principles study
Phys. Chem. Chem. Phys. 25, 24468 (2023) - Wenjing Li , Xing Li , Xiaohua Zhang , Hong Yu , Fanjunjie Han , Aitor Bergara , Jianyan Lin, Jinhui Wu and Guochun Yang
Emergent superconductivity in TaO3 at high pressures
Phys. Chem. Chem. Phys. 25, 23502 (2023) - Yuan Su, Haiyan Wang, Simin Li, Weiguo Sun, Dan Li and Feng Peng
Stable multifunctional aluminum phosphides at high pressures
Phys. Chem. Chem. Phys. 25, 6392 (2023) - Shiyin Ma, Liang Zhao, Shichang Li, Tao Gao and Feng Peng
Potential rules for stable transition metal hexafluorides with high oxidation states under high pressures
Phys. Chem. Chem. Phys. 25, 6726 (2023) - Yaxuan Wu , Qingquan Liu , Puyuan Shi , Jingjuan Su , Yungeng Zhang and Bing Wang
High Temperature Ferromagnetic metal: Janus CrSSe monolayer
Phys. Chem. Chem. Phys. 25, 9958 (2023) - Pinaki Saha , Fernando Buendia Zamudio , Long Van Duong and Minh T. Nguyen
A topological path to the formation of the quasi-planar B70 boron cluster and its dianion
Phys. Chem. Chem. Phys. (2023) - Hong-Yao Zhu, Xiao-Juan Ye, Lan Meng, Xiao-Hong Zheng, Ran Jia and Chun-Sheng Liu
Two-dimensional TiCl2: a high-performance anode material for Na-ion batteries with high capacity and fast diffusion
Phys. Chem. Chem. Phys. 25, 11513 (2023) - Meixu Liu, Wenwen Cui, Jingming Shi, Jian Hao and Yinwei Li
Superconducting H7 chain in gallium hydrides at high pressure
Phys. Chem. Chem. Phys. 25, 7223 (2023) - Zheng Wang, Haifei Qin, Jiao Chen, Xinyong Cai, Panlong Kong, Zhen Liu, Bai Sun, Hongyan Wang, Yuxiang Ni and Yuanzheng Chen
A semiconductor Sc2S3 monolayer with ultrahigh carrier mobility for UV blocking filter application
Phys. Chem. Chem. Phys. 25, 5550 (2023) - Junyi Du, Weiguo Sun, Xiaofeng Li and Feng Peng
Pressure-induced stability and superconductivity in LuH12 polyhydrides
Phys. Chem. Chem. Phys. 25, 13320 (2023) - Gui Wang, Yongle Zhong, Yiguo Xu, Zhengfang Qian, Jingwen Jiang and Zhuang Ma
Transition from semiconductor to conductor of Mg2N electride induced by strain
Phys. Chem. Chem. Phys. 25, 17300 (2023) - Kang Yang, Jingming Shi, Wenwen Cui, Jian Hao and Yinwei Li
Prediction of a reservoir of N-rich high-energy density material at the Earth's mantle
Phys. Chem. Chem. Phys. 25, 20281 (2023) - Zhicui Wang, Huan Lou, Fanjunjie Han, Xu Yan, Yong Liu and Guochun Yang
An antiferromagnetic semiconducting FeCN2 monolayer with a large magnetic anisotropy and strong magnetic coupling
Phys. Chem. Chem. Phys. 25, 21521 (2023) - Diego Inostroza, Alejandro Vasquez-Espinal, Luis Leyva-Parra, Williams Garcıa-Argote, Marıa Luisa Ceron, Osvaldo Yanez and William Tiznado
Revisiting the potential-energy surface of CnBe3n+2H2n+22+ (n = 2–4) clusters: are planar pentacoordinate carbon structures the global minima?
Phys. Chem. Chem. Phys. 25, 20235 (2023) - Wen-Hua Li, Wen-Hua Yang and Wen-Cai Lu
Pressure-induced superconductivity of Ac–B–H hydrides
Phys. Chem. Chem. Phys. 25, 22032 (2023) - Shifeng Niu, Yuanyuan Liu, Zhenxing Yang, Shijie Liu and Zhen Yao
Prediction of metastable phase of the Sc–N system in the N-rich region under high pressure
Phys. Chem. Chem. Phys. 25, 20009 (2023) - Xiaofeng Zhang, Luo Yan,Qiaoqiao Li,Yongqi Zhang and Liujiang Zhou
A novel phase of superionic conductor β′-Na3PS4 with a large band gap and a low migration barrier
Phys. Chem. Chem. Phys. 25, 22920 (2023) - Zhicui Wang, Huan Lou, Fanjunjie Han, Xu Yan, Yong Liu and Guochun Yang
An antiferromagnetic semiconducting FeCN2 monolayer with a large magnetic anisotropy and strong magnetic coupling
Phys. Chem. Chem. Phys. 25, 21521 (2023) - Yanlei Geng,Jianfu Li,Zhaobin Zhang,Yang Lv,Zhenzhen Xu,Yong Liu,Jianan Yuan,Qinglin Wang and Xiaoli Wang
Pressure induced weakness of electrostatic interaction and solid decomposition in Cs-I compounds
Phys. Chem. Chem. Phys. 25, 23448 (2023) - Shengshi Li, Xinyang Li, Weixiao Ji, Ping Li, Shishen Yana and Changwen Zhang
Quantum anomalous Hall effect with a high and tunable Chern number in monolayer NdN2
Phys. Chem. Chem. Phys. 25, 18275 (2023) - Xiangyue Cui, Miao Zhang and Lili Gao
Exploration of AB3Si3 (A = Na/K/Rb/Cs) compounds under moderate pressure
Phys. Chem. Chem. Phys. 25, 23847 (2023) - Meng Ju, Hongkuan Yuan, Wenhao Ji, Lei Zhao, Yang Xiao and Yauyuen Yeung
Photoluminescence and energy transfer mechanisms of Tm3+ doped Y2O3 laser crystals: experimental and theoretical insights
Phys. Chem. Chem. Phys. 25, 25273 (2023) - Meixu Liu, Wenwen Cui,Jingming Shi,Jian Hao and Yinwei Li
Superconducting H-7 chain in gallium hydrides at high pressure
Phys. Chem. Chem. Phys. 25, 7223 (2023) - Shaorong Duan, Mingyi Liu, Chuanzhao Cao, Haitao Liu, Meng Ye and Wenhui Duan
A computational study on bifunctional 1T-MnS2 with an adsorption-catalysis effect for lithium-sulfur batteries
Phys. Chem. Chem. Phys. 25, 20546 (2023) - Jia Hui Gao, Yan Fei Hu, Qing Yang Li, Qian Wang, Ying Ying Wang, Ting Liu and Teng Xing Huang
Structural evolution, charge transfer and bonding properties of medium-sized atomic rubidium-doped boron clusters
New. J. Chem. 47, 16564 (2023) - Cheng-Gang Li, Ying-Qi Cui, Hao Tian, Zi-Gang Shen, Qin-Qin Shao,Yan-Li Dinga and Bao-Zeng Ren
Theoretical investigations on the structures and electronic and optical properties of neutral and anionicM2-doped B24 clusters (M = Li, Na, and K)
New. J. Chem. 47, 6612 (2023) - Ting Liu, Yu Quan Yuan, Hang Yang, Hong Ming Jiang, Teng Xin Huang, Jia Hui Gao and Yan Fei Hu
Investigating the structural and electronic properties of anionic calcium-doped magnesium clusters
J. Mol. Struct. 1282, 135195 (2023) - Mingwei Chen, Pan Ying and Chao Liu
Research progress of high hardness B-C-O compounds
Int. J. Refract. Met. H. 111, 106086 (2023) - Hongchao Wang, Zhiping Li, Huiyang Gou and Faming Gao
Superhard orthorhombic BCN allotropes: oIm12-BCN and oPm12-BCN
Diam. Relat. Mater. 13, 109689 (2023) - Zhaolong Sun, Bo Cui, Wencui Xiu, Pingping Liang, Qimeng Liu, Nan Gao and Hongdong Li
Fluorine and oxygen terminated hexagonal diamond (100) surfaces for nitrogen-vacancy based quantum sensors
Diamond & Related Materials 137, 110064 (2023) - Hongbo Wu, Da-Shuai Ma and Botao Fu
Hybrid nodal-chain semimetal with emergent flat band in MgCaN2
New J. Phys. 25, 033005 (2023) - Chaolun Sun, Shoujun Huang, Dan Li and Haiyan Wang
Theoretical study on geometric structures and hydrogen storage in anionic CeH−𝑛 (𝑛=2–20)nanoclusters
Mater. Today Commun. 36, 106415 (2023) - Tai-min Cheng, Guo-liang Yu, and Xin-xin Zhang
The mechanical, lattice dynamics, thermal and intrinsic magnetic properties of novel orthorhombic L10-like type FePt alloy
Mater. Today Commun. 37, 107320 (2023) - Quanmin Xie, Yingkang Yao, Xuwen Liu, Jinshan Sun, Zheng Zhang and Lei Chen
Theoretical study on mechanical and electronic properties of ternary diborides Sc0.5V0.5B2, Sc0.5Nb0.5B2 and Sc0.5Ta0.5B2
Mater. Today Commun. 35, 105760 (2023) - Chun Gao, Guina Guo, Shuxian Hu, Haitao Liu, Wenli Zou, Ping Zhang and Jun Yan
Structures and stabilities of UPb𝑛(n & LE; 18) clusters: A first-principles global optimization calculation
Mater. Today Commun. 36, 106585 (2023) - Yu-Sheng X, Dong Die and Ben-Xia Zheng
Growth pattern and electronic and magnetic properties of Cr-doped silver clusters
J Comput Chem. 44, 2284 (2023) - Prutthipong Tsuppayakorn-aek, Wei Luo, Rajeev Ahuja, and Thiti Bovornratanaraks
Phonon-mediated superconductivity in Mg1-xMoxB2 compounds: a crystal prediction via cluster expansion and particle-swarm optimization
Sci. Rep. 13, 20295 (2023) - KeXu, Haifei Qin, Jiao Chen, Xinyong Cai, Panlong Kong, Li Liu, Bai Sun and Yuanzheng Chen
Metal halide HgI2 monolayer with auxetic property and photocatalysis application
Comp. Mater. Sci. 219, 112007 (2023) - Yang Xiao, Meng Ju and Na Zhao
Deciphering the structural evolutions and electronic features of Nd3+: K2YF5 nanocrystals
Comp. Mater. Sci. 231 , 112574 (2023) - Zhaobin Zhang, Jianfu Li, Yang Lv, Yanlei Geng, Zhenzhen Xu, Yong Liu, Jianan Yuan, and Xiaoli Wang
Weakness of ionic bonds and solid decomposition in calcium phosphides under high pressure
Comp. Mater. Sci. 231 , 112594 (2023) - Yangwu Tong, Huimin Tang and Yong Yang
Structural and electronic properties of Ta2O5 with one formula unit application
Comp. Mater. Sci. 230, 112482 (2023) - Gangtai Zhang, Yunmei Song, Tingting Bai, Meng Zhang and Ting Liu
Crystal structure and physical properties of Ti2B5 predicted by first principles calculations Author links open overlay panel
Comp. Mater. Sci. 228, 112379 (2023) - Hong Xing Li, Kai Ge Cheng, Jin Chan Wang, Zhi Ping Liu, Hang He and Ya Ru Zhao
Probing the structural evolution, electronic and vibrational properties of anionic sodium-doped magnesium clusters
Comp. Mater. Sci. 226, 112212 (2023) - Jiani Lin and Pengfei Guan
Polymeric nitrogen in alkaline earth metal N-rich nitrides (MN2, M = Be, Mg, Ca, Sr, and Ba): A first-principles study
Comp. Mater. Sci 229, 112427 (2023) - Xiao L. Pan, Hao Wang, Lei L. Zhang, Yu F. Wang, Xiang R. Chen, Hua Y. Geng and Ying Chen
Prediction of novel final phases in aged uranium-niobium alloys
J. Nucl. Mater. 579, 154394 (2023) - Liang Ma, Lingrui Wang, Yifang Yuan, Haizhong Guo and Hongbo Wang
High-Temperature Superconductivity in Doped Boron Clathrates
Chinese Phys. Lett. 40, 086201 (2023) - Zhenzhen Xu , Jianfu Li , Yanlei Geng , Zhaobin Zhang , Yang Lv , Chao Zhang , Qinglin Wang and Xiaoli Wang
Regulation of Ionic Bond in Group IIB Transition Metal Iodides
Chinese Phys. Lett. 40, 076201 (2023) - Teng Xin Huang, Yu Quan Yuan, Jun Jie Ding, Yuan Yuan Li, Qing Yang Li, Guo Li Chen and Wei Lin
Probing the Structural Evolution, Stabilities and Properties of LiBn(n = 2–12) Clusters
J. Clust. Sci. (2023) - Artur P. Durajski and Radoslaw Szczesniak
First-Principles Estimation of Low-Pressure Superconductivity in KC2H8 Ternary Hydride
Phys. Status Solidi RRL 2300043 (2023) - Kewei Ding, Peng Wang, Wenli Zhou, Hongguang Xu, Zhongxue Ge, Weijun Zheng and Cheng Lu
Polynitrogen clusters interaction with water: experimental and theoretical perspectives
J. Phys. D: Appl. Phys. 56, 455301 (2023) - Hang Yang, Yan-Fei Hu, Yu-Quan Yuan and Jun-Jie Ding
Probing the structural evolution and stabilities of CsBn0/- (n=2-12) clusters
Physica B: Condensed Matter 652, 414628 (2023) - Hongyu Liu, Shiyin Ma, Huan Li, Runyu Zhou and, Tao Gao
Structural and electronic phase transitions of thorium monoxide from first-principles calculations
Physica B 671, 415451 (2023) - H. Wu, Yi X. Wang, Zheng X. Yan, W. Liu, Zhao Q. Wang and Jian B. Gu
Phase stability, mechanical properties and thermal conductivity of technetium diborides in different crystal structures
Appl. Phys. A 129, 175 (2023) - Bole Chen, Kaihua He, Wei Dai, Gennady Gutsev and Cheng Lu
Geometric and electronic diversity of metal doped boron clusters
J. Phys.: Condens. Mat. 35, 183002 (2023) - Yuanyuan Wang, Zhihui Li, Shifeng Niu, Wencai Yi, Shuang Liu, Zhen Yao and Bingbing Liu
Cerium-promoted conversion of dinitrogen into high-energy-density material CeN6 under moderate pressure
Matter Radiat. Extremes 8, 038401 (2023) - Zixuan Guo ; Xing Li ; Aitor Bergara ; Shicong Ding ; Xiaohua Zhang and Guochun Yang
Pressure-induced evolution of stoichiometries and electronic structures of host-guest Na-B compounds
Matter Radiat. Extremes 8, 068401 (2023) - Bo Jin, Yuanyuan Liu, Zhen Yao, Shuang Liu and Peng Wang
Novel nitrogen-rich lanthanum nitrides induced by the ligand effect under pressure
Dalton Trans. 52, 14142 (2023) - Peixin Fu, Siyu Jin, Lili Zhang, Yuanyuan Jin, Bole Chen and Ruizhi Qiu
Structural evolution and stability of plutonium oxide clusters
Molecular Physics e2257814 (2023) - Guokun Xie, Yinxing Li, Zheng Zhao and Ningning Wang
Structural evolution, stability, electronic and bonding properties of sodium-doped magnesium cluster cations
Molecular Physics e2267687 (2023) - Jia Hui Gao, Yu Quan Yuan, Yuan Yuan Li, Xin Cheng Zhang, Ying Ying Wang, Ting Liu and Jing Yang
Geometry and electronic properties of alkali metal (rubidium) doped boron clusters
Int J Quantum Chem. e27250 (2023) - Jing-Ru Liu, Dong Die and Xiao-Yu Kuang
Insights into the growth law, electronic properties and spectra of Feλn (n=3-18;λ=0, ±1) clusters
Int J Quantum Chem. 123, e27206 (2023) - Nanyun Bao, Qunchao Tong, Fangyu Guo, Shen Zhang, Dongdong Kang, Akinwumi Akinpelu, Jian Lv, Yansun Yao and Jiayu Dai
Structures and properties of uranium–niobium intermetallic compounds under high pressure: A first principles study
J. Appl. Phys. 133, 095901 (2023) - Nanyun Bao, Qunchao Tong, Fangyu Guo, Shen Zhang, Dongdong Kang, Akinwumi Akinpelu, Jian Lv, Yansun Yao and Jiayu Dai
Structures and properties of uranium–niobium intermetallic compounds under high pressure: A first principles study
J. Appl. Phys. 133, 095901 (2023) - Weihua Ji, Xin Chen, Qiang Li, Kun Lin, Jinxia Deng and Xianran Xing
Insights into CO Oxidation in Cu/CeO2 Catalysts: O2 Activation at the Dual-Interfacial Sites
Eur. J. Inorg. Chem. 26, e202200656 (2023) - Wen-Xia Yu, Bin Liu, Wei-Qing Huang, Hong Zhou and Sheng-Yi Xie
Phase evolution for oxidizing bismuth selenide
J. Phys.:Condens. Matter 35, 075401 (2023) - Xinlei Gao, Shuli Wei, Yanhui Guo, Guowei Yin, Yue Meng, Xiaoshi Ju, Qiang Chang and Yuping Sun
A newly predicted stable calcium argon compound by ab initio calculations under high pressure
J. Phys.:Condens. Matter 36, 095402 (2023) - Jingning Zuo, Lili Zhang, Bole Chen, Kaihua He, W. Dai, Kewei Ding, Cheng Lu
Geometric and electronic structures of medium-sized boron clusters doped with plutonium
J. Phys.:Condens. Matter 36 015302 (2023) - Qun Wei, Yaqiong Yan, Xiaofei Jia, Haiyan Yan, Meiguang Zhang, Zhenhua Wu and Yingjiao Zhou
Stability and electronic structures of Cmmm-Pt3M alloys
Phys. Lett. A 457, 128540 (2023) - Xiao Z. Yan, Zhao L. Zhang, Yang M. Chen and Fang G. Kuang
Prediction of Superconductivity in Clathrate Er Hydrides under High Pressure
Crystal 13, 792 (2023) - Jing Zhao, Zhongtang Huo , Shuailei Xu , Mei Xiong , Dezheng Liu , YiKun Wang and Xin Jia
Novel Functional Materials of Hydrogen Storage B20N24: A First-Principles Calculation
Crystals 13, 1029 (2023) - Ran Liu, Dongxue Wang, Dan Xu, Bo Jin, Miao Liu, Ran Liu, Yuanyuan Wang, Yi Li, Shuang Liu, Zhen Yao, Shifeng Niu and Peng Wang
High nitrogen polymer in silver polynitrides
J. Phys.: Condens. Matter 35, 355701 (2023) - Jing-Ru Liu, Dong Die and Xiao-Yu Kuang
Insights into the growth law, electronic properties and spectra of Fenlambda (n=3-18;lambda=0, +/- 1) clusters
Int J Quantum Chem. 123, e27206. (2023) - Chen Li, Yangtong Luo, Zhangyan Wang, Chengyong Zhong and Shuo Li
An Ideal Two-Dimensional Porous B4O2 as Anode Material for Enhancing Ion Storage Performance
Electron. Mater. Lett (2023) - Yanqiu Zheng, Yu Liang, Zhe Wang, Yun Wang, Xiang Li, Jiale Yu, Cheng Zhan and Fang Wu
A theoretical investigation on the two-dimensional Fe/Mn tricarbides (XC3) as promising electrode materials for lithium-ion batteries
J Phys. Chem. Solids 182, 111572 (2023) - Qian Zhang, Zhibo Pang, Yi Li, Yifan Cheng, Mingsheng Liu, Mei Xiong, Shaopei Jia, Qisong Li, Yufei Gao, Yunchao Mu and Quan Huang
A new tetragonal superhard carbon allotrope with unusual stress-strain behavior
Solid State Commun. 366, 115153 (2023) - Guoliang Yu , Taimin Cheng, and Xinxin Zhang
Exploration of novel structures and related physical properties of Fe2Pt ordered alloys
Solid State Sciences 146, 107380 (2023) - Shouxin Cui, Wenxia Feng, Zhenbao Feng, Guozhao Zhang, Feng Guo, Guiqing Zhang, Jun Li and Cailong Liu
First-principles predictions of stable structure of AuAl2 under high pressure
Solid State Commun. 359, 115009(2023) - Binhua Chu, Yu Huang, Xin Bing, Dehua Wang and Yuan Zhao
Structural, mechanical, and electronic properties of Ta2B by First-principle calculations
Solid State Commun. 371, 115271 (2023) - Rojalina Priyadarshini, Hillol Joardar, Sukant Kishoro Bisoy and Tanmaya Badapanda
Crystal structural prediction of perovskite materials using machine learning: A comparative study
Solid State Commun. 361, 115062 (2023) - Ying Ying Wang, Yu Quan Yuan, Yuan Yuan Li, Hang Yang, Jia Hui Gao, Guo Li Chen, Yan Fei Hu and Jing Yang
Theoretical study of geometry and electronic properties of medium-sized doped clusters Li2Bn0/- (n=1-12)
Eur. Phys. J. D 77, 114 (2023) - Lingjuan Hao, Zhongtang Huo, Qi Gao, Yungao Gu, Yanjie Zhao, Feifei Ling, Zhikang Yuan, Yang Zhang and Dongli Yu
Prediction of a novel orthorhombic LiBH phase and hydrogen adsorption at ambient pressure
Physica B 666, 415126 (2023) - Quanmin Xie, Xuwen Liu, Zheng Zhang, Xinzhe Nian, and Lei Chen
Investigation of mechanical and electronic properties of a novel quaternary transition-metal nitride Ti0.25W0.25V0.25Ta0.25N
Mater. Chem. Phys. 310, 128467 (2023) - Yuan Yuan Li, Yan Fei Hu, Qi Lai, Yu Quan Yuan, Teng Xin Huang, Qing Yang Li and Hong Bin Huang
Inquiring into geometric structures and electronic properties of sodium doped boron clusters: DFT study of NaBn (n = 1–12) clusters
Mol. Phys. 121 (2023) - Yu-Huan Li
Crystal Structure, Electronic Structure, the Density of States, Optical Properties, and Superconducting Transition Temperature of ZrBeSi Crystal under Pressure
Phys. Status Solidi B 260, 2300196 (2023) - Qiaohe Wu, Zhongtang Huo, Chong Chen, Xiuqing Li, Zhou Wang, Changji Wang, Lianjie Zhang, Yufei Gao, Mei Xiong and Kunming Pan
Prediction of four Si3N4 compounds by first-principles calculations
AIP Advances 13, 045310 (2023) - Xiaoyun Wang, Tao Jing and Dongmei Liang
Two-Dimensional CrP2 with high specific capacity and fast charge rate for lithium-ion battery
Chin. Phys. B 32, 067102 (2023) - Yan-Qi Wang, Chuan-Zhao Zhang, Jin-Quan Zhang, Song Li,Meng Ju,Wei-Guo Sun, Xi-Long Dou and Yuan-Yuan Jin
A ten-fold coordinated high-pressure structure in hafnium dihydrogen with increasing superconducting transition temperature induced by enhancive pressure
Chin. Phys. B 32, 097402 (2023) - Yuanqi Jiang and Ping Peng
Predicting novel atomic structure of the lowest-energy FenP13−n (n = 0–13) clusters: A new parameter for characterizing chemical stability
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Exploring the Emerging of Electronic and Magnetic Properties with Adatom Adsorption on Novel Semiconductor Monolayer: N2P6
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New superconducting superhydride LaC2H8 at relatively low stabilization pressure
Phys. Chem. Chem. Phys. (2021) - Fangbao Jiao, Xin Huang, Chaoyang Zhang and Weiyu Xie
High-pressure phases of Mn-N system
Phys. Chem. Chem. Phys. (2021) - Yi X. Wang, Ying Y. Liu, Zheng X. Yan, Wei Liu, Gao L. Zhou and Ke Z. Xiong
Crystal structures and mechanical properties of osmium diboride at high pressure
Sci. Rep. 11, 5754 (2021) - Yifeng Xiao, Shi He, Mo Li, Weiguo Sun, Zhichao Wu, Wei Dai and Cheng Lu
Structural evolution and phase transition mechanism of MoSe2 under high pressure
Sci. Rep. 11, 22090 (2021) - Jing Huang, Shihao Hu, Meng Ju and Shichang Li
Exploration of the novel structures and electronic properties for Nd3+ doped CaTiO3
Mater. Chem. Phys. 266, 124525 (2021) - Mohanad M. E. Ali, Panlong Kong, Yuxiang Ni, Hongyan Wang and Yuanzheng Chen
High pressure induced decomposition of antimony trisulfide
Mater. Today Commun. (2021) - Ben-Chao Zhu, Ping-Ji Deng, Lu Zeng and Jia Guo
Computational exploration of gallium-doped neutral and anionic magnesium nanocluster materials: Ga2Mgnq (n = 1–11; q=0, − 1) nanocluster’s properties based on DFT
Mater. Today Commun. 29, 103004 (2021) - Zhen Gao, Fengxian Ma, Xiaolei Zhang, Zhixue Tian, Ying Liu, Yalong Jiao and Aijun Du
Predicting MnB6 monolayer with room temperature ferromagnetism and high magnetic anisotropy
Physica E 134, 114930 (2021) - Haibo Xiao, Shiheng Liang, Lingfang Xu, Ruilong Wang and Changping Yang
2D high temperature ferromagnetic Co2Ti2Sn2 monolayer with tunable magnetic anisotropy and superior mechanical flexibility: A first-principles and Monte Carlo study
Physica E 135, 114939 (2022) - Julia Barabas, Piero Ferrari, Vladimir Kaydashev, Jan Vanbuel, Ewald Janssens and Tibor Holtzl
The effect of size, charge state and composition on the binding of propene to yttrium-doped gold clusters
RSC Adv., 2021, 11, 29186 (2021) - Mengmeng Gong, Qiliang Wang, Nan Gao and Hongdong Li
Structural and electronic properties of nitrogen-terminated diamond (100) surfaces
Diam. Relat. Mater. (2021) - Meng-Jing Jiang, Hui-Li Tian, Yu-Long Hai, Ning Lu, Pei-Fei Tong, Shuang-Yuan Wu, Wen-Jie Li, Chun-Lei Yang and Guo-Hua Zhong
Phonon-Mediated Low-Pressure Superconductivity in Ternary Hydride Ba−CH4
ACS Appl. Electron. Mater. (2021) - Yan Gao, Da Li and Tian Cui
Hd‐Graphene: A Hexagon-Deficient Carbon-Based Anode for Metal- Ion Batteries with High Charge/Discharge Rates
ACS Appl. Electron. Mater. (2021) - Ben-Chao Zhu, Ping-Ji Deng, Shuang-Yan Xiong, Wei Dai, Lu Zeng and Jia Guo
Au5Br: A new member of highly stable 2D-type doped gold nanomaterial
Comput. Mater. Sci. 194, 110446 (2021) - Feng Li, Weibo Han, Zhi Cao, Shilei Ji, Haiyun Wang, Lixia Wang, Hong Wu, Yuping Zhu and Yong Pu
Two novel semiconducting B2CO monolayers with high carrier mobilities
J. Comput. Chem. 1 (2021) - Sheng-Jie Lu
Anion photoelectron spectroscopy and quantum chemistry calculations of TaSi16−/0 clusters: global minimum fullerene-like cage structure, bonding and superatom properties
New J. Chem. (2021) - Yu-qian Liu, Meng-hui Wang, Runfeng Huang, Lili Zhao and Zhong-hua Cui
The EΞE Triple Bonds (E = Group 13) Promoted by Charge Transfer From Alkali Metals
New J. Chem. (2021) - Hang Yang, YanFei Hu, YuQuan Yuan, QingYang Li, SongGuo Xi, YuanYuan Li, Jing Yang and Wei Lin
Structural and electronic configuration of medium-sized strontium doped magnesium SrmMgn clusters and their anions
New J. Chem. (2021) - Xin Liu
Hydrogenation of CO2 Promoted by Silicon-Activated H2S: Origin and Implications
Molecules 26, 50 (2021) - Yuta Tsuji and Kazunari Yoshizawa
From Infection Clusters to Metal Clusters: Significance of the Lowest Occupied Molecular Orbital (LOMO)
ACS Omega (2021) - Xiao-hui Wang, Fa-wei Zheng, Zhuo-wei Gu, Fu-li Tan, Jian-heng Zhao, Cang-li Liu, Cheng-wei Sun, Jian Liu and Ping Zhang
Hydrogen Clathrate Structures in Uranium Hydrides at High Pressures
ACS Omega (2021) - Yu Zhou, Lan-Ting Shi, A-Kun Liang, Zhao-Yi Zeng, Xiang-Rong Chen and Hua-Yun Geng
Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study
RSC Adv. 11, 3058 (2021) - Zhipeng Liu, Shuli Wei, Yanhui Guo, Haiyang Sun, Hao Sun, Qiang Chang and Yuping Sun
Pressure-induced stability and polymeric nitrogen in alkaline earth metal N-rich nitrides (XN6, X=Ca, Sr and Ba): a first-principles study
RSC Adv. 11, 17222 (2021) - Julia Barabas, Piero Ferrari, Vladimir Kaydashev, Jan Vanbuel, Ewald Janssens and Tibor Holtzl
The effect of size, charge state and composition on the binding of propene to yttrium-doped gold clusters
RSC Adv. 11, 29186 (2021) - Xin Du, Yansun Yao, Jing Wang, Qiuping Yang, and Guochun Yang
IrN4 and IrN7 as potential high-energy-density materials
J. Chem. Phys. 154, 054706 (2021) - Xuyan Cao, Biao Wan, Hanyu Liu, Lailei Wu, Yansun Yao and Huiyang Gou
Potassium-activated anionic copper and covalent Cu–Cu bonding in compressed K– Cu compounds
J. Chem. Phys. 154, 134708 (2021) - L. J. Conway, K. Brown, J. S. Loveday, and A. Hermann
Ammonium fluoride’s analogy to ice: Possibilities and limitations
J. Chem. Phys. 154, 204501 (2021) - Chunxiang Zhao, Xiaolin Cai, Liangliang Liu, Chengyan Liu, Zaiping Zeng, Chunyao Niu, Congxin Xia and Yu Jia
Structural, Topological, and Superconducting Properties of Two‐Dimensional Tellurium Allotropes from Ab Initio Predictions
Adv. Theor. Simul. (2021) - Xueting Wang, Xingang Zhao, Xinjiang Wang, Hongdong Li, Xin He and Lijun Zhang
Discovery of New Phases of Bismuth Oxyselenide Semiconductor Bi2OSe2 by Global Structure Search Approach
Adv. Theor. Simul. 4, 2000316 (2021) - Qian Qiu, Zhiguang Liao, Yongliang Guo, Qingfeng Zhan and Xuezhi Ke
Crystal stabilities and electronic properties of thorium silicide under ambient conditions and high pressures from a first-principles study
Comp. Mater. Sci.197, 110561 (2021) - Sunila Bakhsh, Xiaohui Liu, Yanyong Wang, Lixin He and Xinguo Ren
Beryllium and Magnesium Metal Clusters: New Globally Stable Structures and G0W0 Calculations
J. Phys. Chem. A (2021) - Siyu Jin, Weiguo Sun, Bole Chen, Xiaoyu Kuang, Haiyan Lu and Cheng Lu
Insights into the Structures and Bonding of Medium-Sized Cerium- Doped Boron Clusters
J. Phys. Chem. A (2021) - Meng-hui Wang, Mesías Orozco-I, Luis Leyva-Parra, William Tiznado, Jorge Barroso, Yi-hong Ding, Zhong-hua Cui and Gabriel Merino
Planar Tetracoordinate Carbons in Allene-Type Structures
J. Phys. Chem. A 125, 3009 (2021) - Chao-Jiang Zhang, Hong-Guang Xu, Xi-Ling Xu, and Wei-Jun Zheng
Anion Photoelectron Spectroscopy and Theoretical Studies of Al4C6−/0: Global Minimum Triangle-Shaped Structures and Hexacoordinated Aluminum
J. Phys. Chem. A 125, 302 (2021) - Lu Zeng, Mei-Kun Liang, Xiao-Fan Wei, Jia Guo, Wei Dai and Ben-Chao Zhu
New potential stable structures of XMgn (X = Ge, C, Sn; n = 2–12) clusters: XMg8 with high stability
J. Phys.: Condens. Matter 33, 065302 (2021) - Fanjunjie Han, Tong Yu, Xin Qu, Aitor Bergara and Guochun Yang
Semiconducting MnB5 monolayer as a potential photovoltaic material
J. Phys.: Condens. Matter (2021) - Shuli Wei, Zhipeng Liu, Yanhui Guo, Haiyang Sun, Qiang Chang and Yuping Sun
Higher Stability Predicted from First-Principles Calculations
J. Phys.: Condens. Matter (2021) - Hanxing Zhang, Jing Zhao, Caoping Niu, Liangjian Zou, Zhi Zeng and Xianlong Wang
Structural, electronic and magnetic properties of TlFeSe2 under high pressure
J. Phys.: Condens. Matter 33, 415702 (2021) - Shuli Wei, Zhipeng Liu, Yanhui Guo, Haiyang Sun, Qiang Chang and Yuping Sun
A Novel High-Pressure Phase of ScN5 with Higher Stability Predicted from First-Principles Calculations
J. Phys.: Condens. Matter (2021) - Bushra Anam Khalil and Nicola Gaston
Two-dimensional aluminium, gallium, and indium metallic crystals by first-principles design
J. Phys.: Condens. Matter 33, 125901 (2021) - Chunying Pu, Pei Jiang, Rongmei Yu, Ying Xu, Changbo Chen and Dawei Zhou
Novel structural phase and superconductivity of W-Te compounds under high pressures
Comp. Mater. Sci. 188, 110222 (2021) - YangChun, ZouShiKai Xiang and ChengDa Dai
Spontaneous formation of filled-shell CsI-Xenon solid solutions under high temperature and high pressure
Comp. Mater. Sci. 192, 110355 (2021) - Xiangyue Cui, Xinyue Zhang,Yang Liu, Yafan Xi, Yonghui Du, Dandan Zhang, Xingyu Wang,Miao Zhang and Lili Gao
Prediction of the Rb-Si compounds under high pressure
Comp. Mater. Sci. (2021) - Jiao Chen, Bai Sun, Xinyong Cai, Hongyan Wang and Yuanzheng Chen
Design and modulation of two-dimensional Dirac materials in beryllium/ boron-based binary monolayers
Comp. Mater. Sci. (2021) - Shihao Hu, Meng Ju, Peng Wang, Mingmin Zhong, Chuanzhao Zhang and Yuanyuan Jin
Investigation of the microstructure and electronic features for Ce3+-doped YAG crystal: A first-principle study
Comp. Mater. Sci. 200, 110762 (2021) - Chenggang Li, Yingqi Cui, Hao Tian, Qinqin Shao, Jie Zhang, Baozeng Ren and Yuquan Yuan
Systematic investigation of geometric structures and electronic properties of lithium doped magnesium clusters
Comp. Mater. Sci. 200, 110800 (2021) - Tao Hua, Mengting Wang, Xiaohui Wang, Yanchun Zhou and Changming Li
Unraveling surface functionalization of Cr2B2T2 (T = OH, O, Cl, H) MBene by first-principles calculations
Comp. Mater. Sci. 199, 110810 (2021) - Qing Yang Li, Song Guo Xi, Yan Fei Hu, Yu Quan Yuan, Ya Ru Zhao, Meng Chun Li, Jun Jie Yuan and Yu Jie Yang
Probing the structural and electronic properties of neutral and anionic strontium-doped magnesium clusters
Comp. Mater. Sci. 197, 110605 (2021) - LiHua Yang, Xin Qu, Xin Zhong, Dandan Wang, YanLi Chen, JiHui Lang, Chang Liu, BaiYang Sun and JingHai Yang
The unconventionally stoichiometric compounds in the Na–K system at high pressures
Comp. Mater. Sci. 200, 110818 (2021) - Ou Chen, Jingjing Wang, Wenyuan Jin, Xi-long Dou and Weiguo Sun
Theoretical insights into the crystal and fundamental properties of MgAl9Zn compound: First-Principles calculations
Comp. Mater. Sci. 202, 110951 (2022) - Qing Guo, Kah Chun Lau and Ravindra Pandey
XANES Study on Lithium Polysulfide Solids: A First-Principles Study
Mater. Adv. (2021) - Ping Lou and Jin Yong Lee
New Crystal Family of GaNGeC Quaternary Compound Including Direct Band Gap Semiconductors and metals
Mater. Adv. 2, 3420 (2021) - Hongfei Li, Shu-Lan Liu, Zun Xie and Chunyuan Bai
Copper-carbon clusters CunCm (n, m = 1–6): Segregation, bonding and Raman spectra
Mater. Today Commun. (2021) - Zhen-Long Lv, Qing Lu, Duo-Hui Huang and Fu-Ti Liu
R10-graphene: A predicted two-dimensional metallic carbon
Diam. Relat. Mater. 114, 108315 (2021) - Lianli Wang, Bin Zheng, Li Zhang, Jinlei Wang, Huiling Du and Xianfei Chen
Designing highly incompressible transition metal nitrides: A new class of W0.5Al0.5N phases
J. Appl. Phys. 130, 065105 (2021) - Yaping Zhao, Xiaohua Zhang, Yong Liu and Guochun Yang
Theoretical considerations of superconducting HfBH2 and HfB2H under high pressure
J. Appl. Phys. 130, 153904 (2021) - Huai-Yong Zhang, Yun-Dong Guo, Shuo Min, Chang-You Ma and Jian Li
Crystal structures and mechanical properties of tungsten monocarbide predicted by first-principles investigations
J. Appl. Phys. 130, 195902 (2021) - Songbo Zhang, Miao Zhang and Hanyu Liu
Superconductive hydrogen‐rich compounds under high pressure
Appl. Phys. A 127, 684 (2021) - Songbo Zhang, Lulu Chen, Miao Zhang, Lili Gao, Xiangyue Cui, Dandan Zhang, Wenjing Li, Yuanye Tian, Yonghui Du and Jia Li
Predicted open-framework crystal structures of sodium-silicon at high pressures
Phys. Lett. A (2021) - Mengke Gao, Zhikang Yuan, Baozhong Li, Qian Zhang, Xiaodong Wang, Mao Feng, Quan Huang and Mei Xiong
Four superhard sp3 hybrid cubic boron nitride polymorphs: A first principles calculations
Phys. Lett. A (2021) - Yan Qian and Haiping Wu
D-C4N3: A superhard ferromagnetic half-metal predicted by first-principles study
Phys. Lett. A 423, 127814 (2021) - Yan Qian, Erjun Kan, Kaiming Deng and Haiping Wu
PC-silicene: A two-dimensional silicene allotrope with strong anisotropic conductance
EPL 134, 57004 (2021) - Yuefeng Wang, Aitor Bergara, Cancan Shao, Lin Wang, Xiaowei Liang, Linyan Wang, Rongxin Sun, Xudong Wei, Tiansheng Wang, Guoying Gao and Yongjun Tian
Phase transitions of alkaline-earth metal sulfides under pressure
Mater. Res. Express (2021) - Jian-Bing Wu, Jia Guo, Lu Zeng, Shuai Zhang and Ben-Chao Zhu
Computational probe for the geometrical structure and spectroscopic properties of Ga2Mgn+ (n = 1–11) clusters
Comput. Theor. Chem. 1206, 113500 (2021) - Guo-Jin Cao
Electronic structures and bonding properties of MSi12− anions (M = V, Nb, and Ta)
Comput. Theor. Chem. 1206, 113480 (2021) - Sheng-Jie Lu
Structural and electronic properties of PtnSi12 (n = 1–4) clusters: Quantum chemical calculations
Comput. Theor. Chem. 1195, 113091 (2021) - Chenggang Li, Yingqi Cui, Jiaxiu Li, Jiangshui Guo, Lin Cheng, Baozeng Ren and Yuquan Yuan
Probing the structural, electronic and spectral properties of a NbB20− cluster
Mol. Phys. (2021) - sheng-Jie Lu
Evolution of the structural and electronic properties, and dynamical fluxionality of B2Gen−/0 (n = 3–12) clusters: emergence of B2 unit endohedral pentagonal structure and aromaticity at n = 10
Mol. Phys. (2021) - Maidina Aireti, Yi Jiang, Haibin Cao, Haiming Duan, Xiuhua Cui, Qun Jing and Xun Xue
The cage-like structure enhanced magnetic moment in ScKn(n=2–12) clusters: A first-principles jointed particle swarmoptimization investigation
Int. J. Quantum Chem. e26654 (2021) - Lijuan Yan, Jun Liu, Wenqing Shia and Jianmei Shao
Magnetic superatoms in cage doped 13-atom trimetallic MgnLi12-nSc (n=1-8) clusters and their assembled discrete supermolecules: a theoretical prediction
J. Phys. B: At. Mol. Opt. Phys. (2021) - Yan-Hua Liao, Jia Guo, Ping-Ji Deng, Wei Dai, Lu Zeng and Ben-Chao Zhu
Decrypting the Structural, Electronic and Spectroscopic Properties of GeMgn+(n = 2–12) Clusters: A DFT Study
J. Clust. Sci. (2021) - Shihui Guo, Yu Zhang, Ping Wang, Huang Tang, Wei Dai, Genquan Li, Jie Bi and Benchao Zhu
Insights into the structural evolution and electronic properties of deficient-electron sodium chloride clusters
Mater. Express(2021) - Shi-Jie Lv, Geng-Xin Yin, Hong-Ling Cui and Hai-Yan Wang
A predicted non-layered phase of In2Se3 by first principles
Solid State Commun. 325, 114159 (2021) - Yu Liu, Ying Sun and Pengyue Gao
The superconductivity of N–Si–H compounds at high pressure
Solid State Commun. (2021) - Chunlei Kou, XinxinZhang, Yuanye Tian, Songbo Zhang, Yonghui Du, Xiangyue Cui, Dandan Zhang, Miao Zhang and Lili Gao
Adsorption of alkali metal atoms on predicted C3N2 sheet
Solid State Commun. (2021) - Shiquan Feng, Feng Guo, Yingyu Zhang, Feng Miao, Zheng Wang, Chaosheng Yuan and Kun Yang
Structural evolution, lattice dynamics, electronic and thermal properties of VH2 under high pressure
Solid State Commun. (2021) - Yixuan Li, Fubo Tian, Qingyan Zhou, Mengxin Yang, Youchun Wang, Changmin Shi and Xiaoli Wang
The new valence state [Ga]−5 in Li-Ga-Te system under high pressure
Solid State Commun. 336, 114402 (2021) - Binhua Chu and Yuan Zhao
Structural, mechanical and electronic properties of binary Ni–B compounds under pressure Author links open overlay panel
Solid State Commun. (2021) - Xin Bao, Hongyun Lang, Xinjun Ma, Tianji Ou, Meiguang Zhang, Xinxin Zhang and Peifang Li
New high-pressure monoclinic phase of Sn
Solid State Commun. (2022) - Shishan Xin, Dianchen Du, Fangxu Wang, Qi Rui, Qinglin Wang, Xiaoliang Zhao, Jianfu Li, Dongjiang Yang, Hongyang Zhu and Xiaoli Wang
An energetic phase of ZnN6 at ambient conditions
Physica B 617, 413139 (2021) - Bo Zhang, Hongli Liu, Wei Zhao, Zhengang Guo and Hanyu Liu
Prediction of stable Cu structure and phase transition mechanism at ultra-high pressure: A comprehensive properties characterization by DFT calculation
Physica B 625, 413538 (2022) - Ying-Qin Zhao, Yan Cheng, Cui-E Hu, Bai-Ru Yu and Guang-Fu Ji
Structural exploration and properties of (BN)6 cluster via ab initio in combination with particle swarm optimization method
Theor. Chem. Acc. 140, 51 (2021) - Shifeng Niu, Ran Liu, Xuhan Shi, Zhen Yao, Bingbing Liu and Shuangchen Lu
High-pressure new phase of AgN3
Mod. Phys. Lett. B (2021) - Binhua Chu and Yuan Zhao
Prediction of scandium tetraboride from first-principles calculations: crystal structures, phase stability, mechanical properties, and hardness
Chin. Phys. B (2021) - Shijie Liu and Hui Du
A Novel Two-dimensional SiO Sheet with High-stability, Strain Tunable Electronic Structure and Excellent Mechanical Properties
Chin. Phys. B (2021) - Chao Liu and Pan Ying
Theoretical study of novel B-C-O compounds with non-diamond isoelectronic
Chin. Phys. B (2021) - Chun-Ying Pu(濮春英), Rong-Mei Yu(于荣梅), Ting Wang(王婷), Zhen-Yan Xue(薛振彦), Yong-Sheng Zhu(朱永胜) and Da-Wei Zhou(周大伟)
Structure prediction, electronic, and mechanical properties of alkali metal MB12 (𝑀 = Be, Mg, Ca, Sr) from first principles
Chin. Phys. B 30, 017102 (2021) - Hong-Jie Bai, Long-Qing Chen, Hao Deng, Xian-Bo Liu, Xiao-Rong Qin, Ding-Guo Zhang, Tong Liu and Xu-Dong Cui
First principles calculations on the novel high pressure phase of HfC
Int. J. Mod. Phys. B (2021) - Yiming Zhang, Shuyi Lin, Min Zou, Meixu Liu, Meiling Xu, Pengfei Shen, Jian Hao, and Yinwei Li
Prediction of Superhard BN2 with High Energy Density
Chin. Phys. Lett. 38, 018101 (2021) - Yun-Xian Liu, Chao Wang, Shuai Han, Xin Chen, Hai-Rui Sun and Xiao-Bing Liu
Novel Superconducting Electrides in Ca–S System under High Pressures
Chin. Phys. Lett. 38, 036201 (2021) - Jun-Yi Miao, Zhan-Sheng Lu, Feng Peng and Cheng Lu
New Members of High-Energy-Density Compounds: YN5 and YN8
Chin. Phys. Lett. 38, 066201 (2021) - Ruoyun Lv(吕若云), Xigui Yang(杨西贵), Dongwen Yang(杨东问), Chunyao Niu(牛春要), Chunxiang Zhao(赵春祥), Jinxu Qin(秦金旭), Jinhao Zang(臧金浩), Fuying Dong(董孚颖), Lin Dong(董林) and Chongxin Shan(单崇新)
Computational Prediction of a Novel Superhard sp3 Trigonal Carbon Allotrope with Bandgap Larger than Diamond
Chin. Phys. Lett. 38, 076101 (2021) - Anxu Wang, Meng Ju and Mingmin Zhong
A theoretical investigation of the crystal structure and electronic characters of trivalent Er3+ doped yttrium aluminum garnet
Chin. Phys. Lett. 77, 138537 (2021) - Bin Yang , Kewei Ding , Taoqi Li , Chenxi Qu , Luyao Zhu and Zhongxue Ge
Experimental Observation and Energy Performance Calculations of Potential Oxidants O4−/0 and O6−/0 Clusters
FirePhysChem (2021) - Habanyama A., Samukonga G. and Mumba N. K.
High pressure phase stability, elastic anisotropy and electronic properties of BC2N
Int. J. Phys. Sci. (2021) - Chao-jiang Zhang, Shuai-ting Yan, Hong-guang Xu, Xi-ling Xu, and Wei-jun Zheng
Structural and bonding properties of AlnC4−/0 (n = 2–4) clusters: Anion photoelectron spectroscopy and theoretical calculations
Chinese J. Chem. Phys. 34, 769 (2021) - A. Habanyama and G. Samukonga
Electronic Properties, High Pressure Phase Stability and Elastic Anisotropy of BC5
Sci. Afr. (2021)
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Carbon-boron clathrates as a new class of sp3-bonded framework materials
Sci. Adv. 6, 8631 (2020) - Yanchao Wang, Meiling Xu, Liuxiang Yang, Bingmin Yan, Qin Qin, Xuecheng Shao, Yunwei Zhang, Dajian Huang, Xiaohuan Lin, Jian Lv, Dongzhou Zhang, Huiyang Gou, Ho-kwang Mao, Changfeng Chen and Yanming Ma
Pressure-stabilized divalent ozonide CaO3 and its impact on Earth’s oxygen cycles
Nature Commun. 11, 4702 (2020) - Feng Peng, Xianqi Song, Chang Liu, Quan Li, Maosheng Miao, Changfeng Chen and Yanming Ma
Xenon iron oxides predicted as potential Xe hosts in Earth’s lower mantle
Nature Commun. 11,5227 (2020) - Jingming Shi, Wenwen Cui, Jian Hao, Meiling Xu, Xianlong Wang and Yinwei Li
Formation of ammonia–helium compounds at high pressure
Nature Commun. 11, 3164 (2020) - Meiling Xu, Chengxi Huang, Yinwei Li, Siyu Liu, Xin Zhong, Puru Jena, Erjun Kan and Yanchao Wang
Electrical Control of Magnetic Phase Transition in a Type-I Multiferroic Double-Metal Trihalide Monolayer
Phys. Rev. Lett. 124, 067602 (2020) - Hui Xie, Yansun Yao, Xiaolei Feng, Defang Duan, Hao Song, Zihan Zhang, Shuqing Jiang, Simon A. T. Redfern, Vladimir Z. Kresin, Chris J. Pickard and Tian Cui
Hydrogen Pentagraphenelike Structure Stabilized by Hafnium:A High-Temperature Conventional Superconductor
Phys. Rev. Lett. 125, 217001 (2020) - Jun Deng, Jiangang Guo and Xiaolong Chen
Molecule Oxygen Induced Ferromagnetism and Half-metallicity in α-BaNaO4: A First Principles Study
J. Am. Chem. Soc. 142, 5234 (2020) - Peihao Huang, Hanyu Liu, Jian Lv, Quan Li, Chunhong Long, Yanchao Wang, Changfeng Chen, Russell J. Hemley and Yanming Ma
Stability of H3O at extreme conditions and implications for the magnetic fields of Uranus and Neptune
Proc. Natl. Acad. Sci. USA 117, 5638 (2020) - Jianyan Lin, Xin Du, Martin Rahm, Hong Yu, Haiyang Xu and Guochun Yang
Exploring the Limits of Transition Metal Fluorination at High Pressures
Angew. Chem. Int. Edit. 59, 9155 (2020) - Timothy Strobel, Li Zhu, Piotr Gunka, Michael Guerette and Gustav Borstad
A lanthanum‐filled carbon–boron clathrate
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Efficient potential-tuning strategy through p-type doping for designing cathodes with ultrahigh energy density
Natl. Sci. Rev. 7, 1768 (2020) - Da Li
Two-dimensional C5678: a promising carbon-based high-performance lithium-ion battery anode
Materials Advances (2020) - Lijun Geng, Mouyi Weng, Cong-Qiao Xu, Hanyu Zhang, Chaonan Cui, Haiming Wu, Xin Chen, Mingyu Hu, Hai Lin, Zhen-Dong Sun, Xi Wang, Han-Shi Hu, Jun Li, Jiaxin Zheng, Zhixun Luo, Feng Pan and Jiannian Yao
Co13O8—Metalloxocubes: A new class of perovskite-like neutral clusters with cubic aromaticity
Natl. Sci. Rev. (2020) - Lei Zhang, Guosheng Shi, Bingquan Peng, Pengfei Gao, Liang Chen, Ni Zhong, Liuhua Mu, Lijuan Zhang, Peng Zhang, Lu Gou, Yimin Zhao, Shanshan Liang, Jie Jiang, Zejun Zhang, Hongtao Ren, Xiaoling Lei, Ruobing Yi, Yinwei Qiu, Yufeng Zhang, Xing Liu, Minghong Wu, Long Yan, Chungang Duan, Shengli Zhang and Haiping Fang
Novel 2D CaCl crystals with metallicity, room-temperature ferromagnetism, heterojunction, piezoelectricity-like property, and monovalent calcium ions
Natl. Sci. Rev. (2020) - Xing Hong Cai, Qiang Yang, Shaohui Zheng and Min Wang
Net‐C18: a predicted two‐dimensional planar carbon allotrope and potential for an anode in Lithium ion battery
Energy Environ. Sci. 0, 1 (2020) - Venkatesh Krishnamurthy and Venkatasubramanian Viswanathan*
Beyond Transition Metal Oxide Cathodes for Electric Aviation: The Case of Rechargeable CFx
ACS Energy Lett. 5,3330-3335 (2020) - Shijie Liu, Lei Zhao, Mingguang Yao, Maosheng Miao and Bingbing Liu
Novel All‐Nitrogen Molecular Crystals of Aromatic N10
Adv. Sci. 7,1902320 (2020) - Zisheng Zhang, Zhi-Hao Cui, Elisa Jimenez-Izal, Philippe Sautet and Anastassia N. Alexandrova
Hydrogen Evolution on Restructured B-Rich WB: Metastable Surface States and Isolated Active Sites
ACS Catal. 10,13867 (2020) - Cai Liu, Miaoxin Zhang, Xin Zhang, Biao Wan, Xiaona Li, Huiyang Gou, Yexin Wang, Fuxing Yin and Gongkai Wang
2D Sandwiched Nano Heterostructures Endow MoSe2/TiO2−x/Graphene with High Rate and Durability for Sodium Ion Capacitor and Its Solid Electrolyte Interphase Dependent Sodiation/Desodiation Mechanism
Small 16, 2004457 (2020) - Sen Shao, Wenji Zhu, Jian Lv, Yanchao Wang, Yue Chen and Yanming Ma
The exotically stoichiometric compounds in Al–S system under high pressure
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Metallic and Anti-metallic Properties in Strongly Covalently Bonded Energetic AlN5 Nitride
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Unveiling the electronic structures and ligation effect of the superatom-polymeric zirconium oxide clusters: a computational study
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Novel two-dimensional tetragonal vanadium carbides and nitrides as promising materials for Li-ion batteries
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Effects and Distribution of Zr Introduced in Ni-based Cathode Material for Li-ion Batteries
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Theoretical investigation of the valence states in Au via the Au-F compounds under high pressure
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Atomically thin NiB6 monolayer: a robust Dirac material
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Theoretical investigation of the cation antisite defect in layer-structured cathode materials for Li-ion batteries
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Theoretical investigation on vanadium dinitrides from first-principles calculations
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Geometric Structures and Magnetic Interactions in Small Chromium Oxide Clusters
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High Hydrides of Scandium under Pressure: Potential Superconductors
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Hexagonal BC2N with Remarkably High Hardness
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New Insights into the Crystal Structures of Plutonium Hydrides from First-Principles Calculations
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Nonmetallic FeH6 under High Pressure
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Barium in High Oxidation States in Pressure-Stabilized Barium Fluorides
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Probing the Structural Evolution and Stabilities of Medium-Sized MoBn0/- Clusters
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New Calcium Hydrides with Mixed Atomic and Molecular Hydrogen
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Screening Surface Structure of MXenes by High-Throughput Computation and Vibrational Spectroscopic Confirmation
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Novel Phase of AlN4 as a Possible Superhard Material
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Crystal Structures and Properties of Iron Hydrides at High Pressure
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Two-Dimensional Tetragonal Titanium Carbide: a High-Capacity and High-Rate Battery Material
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Crystal Structures and Electronic Properties of Oxygen-rich Titanium Oxides at High Pressure
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Insights into the Microstructure and Transition Mechanism for Nd3+-Doped Bi4Si3O12: A Promising Near-Infrared Laser Material
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Computer-Assisted Design of a Superior Be2BO3F Deep-Ultraviolet Nonlinear-Optical Material
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Insights into Antibonding Induced Energy Density Enhancement and Exotic Electronic Properties for Germanium Nitrides at Modest Pressures
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Stability, Elastic Properties, and Deformation of LiBN2: A Potential High-Energy Material
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Deciphering the Microstructure and Energy-Level Splitting of Tm3+-Doped Yttrium Aluminum Garnet
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Probing the Structural and Electronic Properties of Dirhenium Halide Clusters: A Density Functional Theory Study
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First-principles investigation of BiVO3 for thermochemical water splitting
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Ab initio study of medium sized boron-doped silicon clusters SinBm, n = 11–13, m = 1–3†
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Probing the structural, electronic and magnetic properties of AgnSc (n = 1–16) clusters
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Probing the structural and electronic properties of zirconium doped boron clusters: Zr distorted B12 ligand framework
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Pressure-induced phase transition, metallization and superconductivity in ZrS2
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Tuning Electronic and Magnetic Properties of Mn-mullite Oxide Sub-nanoclusters via MnOn Polyhedron Units
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Novel carbon polymorphs with cumulative double bonds in three-dimensional sp–sp2 hybrid framework
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Two-dimensional carbon dioxide with high stability, a negative Poisson's ratio and a huge band gap
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Revealing reaction mechanisms of nanoconfined Li2S: implications for lithium–sulfur batteries
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Hexagonal Ti2B2 monolayer: a promising anode material offering high rate capability for Li-ion and Na-ion batteries
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Two dimensional monolayer rhombic silicene on the diamond (111) surface
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Novel triadius-like N4 specie of iron nitride compounds under high pressure
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Phase transition and superconductivity in ReS2, ReSe2 and ReTe2
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Unraveling the structure and bonding evolution of the newly discovered iron oxide FeO2
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Photoelectron Spectroscopy and Theoretical Study of CrnSi15-n- (n = 1-3):Effects of Doping Cr Atoms on the Structural and Magnetic Properties
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Unexpected Ground-State Structure and Mechanical Properties of Ir2Zr Intermetallic Compound
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Geometrical Structures and Electronic Properties of Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters
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Exploration of high-pressure structural transition and electronic properties of BaFe2S3
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Completely flat two-dimensional Zn3O2 monolayer with triangle and pentangle coordinated networks
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A novel hybrid sp-sp2 metallic carbon allotrope
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Predicting pressure-stabilized alkali metal iridides: A−Ir (A = Rb, Cs)
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Novel high-pressure structure and superconductivity of titanium trisulfide
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New high pressure phase of yttrium metal under ultrahigh pressure
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Theoretical exploring the mechanical and electrical properties of tI12-B6C4O2
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Predicting two-dimensional carbon phosphide compouds: C2P4 by the global optimization method
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Structural evolution and properties of small-size thiol-protected gold nanoclusters
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An insight into the structures, stabilities and magnetic properties of Fe2Bn (n= 1–10) clusters
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First-principles study on structural, mechanical and electronic properties of thorium dichalcogenides under high pressure
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Structural and Superconducting Properties of Tungsten Hydrides Under High Pressure
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Probing the structural evolution and bonding properties of PtnC2−/0 (n = 1–7) clusters by density functional calculations
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Probing the geometric structures and electronic properties of anionic and neutral Pt3C2 clusters by density functional calculations
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Probing the geometric structures and bonding properties in Nb2Si20−/0 clusters by density functional theory calculations
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Probing the structures and properties of Ti2Si20−/0 clusters by density functional theory calculations
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Novel structure of AgInS2 compound under high pressure: First principles calculations
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Structural Search for High Pressure CS2 and Xe–Cl Compounds
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Ab initio investigation of structure, stability, thermal behavior and infrared spectra of (BN)4 cluster
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Probing the geometric structures and bonding mechanisms of Cu-I hybrid clusters: Cu4I4−/0
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First principles study of LiAlO2: new dense monoclinic phase under high pressure
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Studying the properties of a predicted tetragonal silicon by first principles
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A Potential Superhard Material m-BCN
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Understanding the role of lithium sulfide clusters in lithium–sulfur batteries
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A New Dirac Cone Material: A Graphene-like Be3C2 Monolayer
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Anatase (101)-like Structural Model Revealed for Metastable Rutile TiO2(011) Surface
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Prediction of Novel High-Pressure Structures of Magnesium Niobium Dihydride
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Prediction of high-pressure phases of Weyl semimetal NbAs and NbP
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High potential thermoelectric figure of merit in ternary La3Cu3X4 (X = P, As, Sb and Bi) compounds
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Insights into the structures and electronic properties of Cun+1μ and CunSμ (n= 1–12; μ= 0, ±1) clusters
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Heteroborospherene clusters Nin ∈ B40 (n = 1–4) and heteroborophene monolayers Ni2 ∈ B14 with planar heptacoordinate transition-metal centers in η7-B7 heptagons
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Two-dimensional Penta-BP5 Sheets: High-stability, Strain-tunable Electronic Structure and Excellent Mechanical Properties
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First-principle study of structural, electronic and magnetic properties of (FeC)n (n = 1–8) and (FeC)8TM (TM = V, Cr, Mn and Co) clusters
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Novel bonding patterns and optoelectronic properties of the two-dimensional SixCy monolayers
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Superhard three-dimensional B3N4 with two-dimensional metallicity
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Theoretical investigation of the electronic structure and luminescence properties for NdxY1-xAl3(BO3)4 nonlinear laser crystal
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Partially Planar BP3 with High Electron Mobility as a Phosphorene Analog
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Two-dimensional Hexagonal M3C2 (M = Zn, Cd, Hg) Monolayer: Novel Quantum Spin Hall Insulators and Dirac Cone Materials
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Benzene-like N6 Rings in Be2N6 Monolayer: a Stable 2D Semiconductor with High Carrier Mobility
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Ground-State Crystal Structure of Strontium Peroxide Predicted from First Principles
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Crystal Structures of CaB3N3 at High Pressures
Inorg. Chem. 56, 7449 (2017) - Zhao Liu, Da Li, Shuli Wei, Wenjie Wang, Fubo Tian, Kuo Bao, Defang Duan, Hongyu Yu, Bingbing Liu, and Tian Cui
Bonding Properties of Aluminum Nitride at High Pressure
Inorg. Chem. 56, 7494 (2017) - Xiaofeng Li, and Feng Peng
Superconductivity of Pressure-Stabilized Vanadium Hydrides
Inorg. Chem. 56, 13759 (2017) - Li-Ping Ding, Peng Shao, Cheng Lu, Fang-Hui Zhang, Yun Liu, and Qiang Mu
Prediction of the Iron-Based Polynuclear Magnetic Superhalogens with Pseudohalogen CN as Ligands
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Evolution of the Structural and Electronic Properties of Medium-Sized Sodium Clusters: A Honeycomb-Like Na20 Cluster
Inorg. Chem. 56, 1241 (2017) - Yangmei Chen, Hua Y. Geng, Xiaozhen Yan, Yi Sun, Qiang Wu, and Xiangrong Chen
Prediction of Stable Ground-State Lithium Polyhydrides under High Pressures
Inorg. Chem. 56, 3867 (2017) - Shoutao Zhang, Fei Li, Haiyang Xu, and Guochun Yang
Pressure-Induced Stable Beryllium Peroxide
Inorg. Chem. 56, 5233 (2017) - Bole Chen, Weiguo Sun, Xiaoyu Kuang, Cheng Lu, Xinxin Xia, Hongxiao Shi, and George Maroulis
Structural Stability and Evolution of Medium-Sized Tantalum-Doped Boron Clusters: A Half-Sandwich-Structured TaB12– Cluster
Inorg. Chem. 57, 343 (2017) - Ziyuan Zhao, Lulu Liu, Tong Yu, Guochun Yang, and Aitor Bergara
Pressure-Induced Stable Li5P for High-Performance Lithium-Ion Batteries
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Two-Dimensional C4N Global Minima: Unique Structural Topologies and Nanoelectronic Properties
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First-Principles Predictions of Phase Transition and Mechanical Properties of Tungsten Diboride under Pressure
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Unexpected Odd-Even Oscillation in the Enhanced Chemical Activities of the Run (n=2-14) Nanoclusters for H2O Adsorption and Splitting
J. Phys. Chem. C 121, 7188 (2017) - Hong-Xiao Shi, Weiguo Sun, Xiaoyu Kuang, Cheng Lu, Xin Xin Xia, Bole Chen, and Andreas Hermann
Probing the Interactions of O2 with Small Gold Cluster AunQ (n = 2-10, Q = 0, -1): A Neutral Chemisorbed Complex Au5O2 Cluster Predicted
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Ground-State Structure of YN2 Monolayer Identified by Global Search
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Nitrophosphorene: A 2D Semiconductor with Both Large Direct Gap and Superior Mobility
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Anion Photoelectron Spectroscopy and Theoretical Investigation on Nb2Sin–/0 (n = 2–12) Clusters
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Tetragonal Structure BC4 as a Superhard Material
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A Novel Polymerization of Nitrogen in Beryllium Tetranitride at High Pressure
J. Phys. Chem. C 121, 9766 (2017) - Meiling Xu, Sheng Wang and Hui Wang
A reconstructed anatase (001)-1 x 4 reconstructed surface and its reactivity
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Structural assignment of small cationic silver clusters by far-infrared spectroscopy and DFT calculations
Phys. Chem. Chem. Phys. 19, 19360 (2017) - Peng Shao, BoLe Chen, LiPing Ding, DaoBin Luo, Cheng Lu, and XiaoYu Kuang
Prediction of hypervalent molecules: investigation on MnC (M = Li, Na, K, Rb and Cs; n = 1–8) clusters
Phys. Chem. Chem. Phys. 19, 25289 (2017) - Dan Zhou, Quan Li, Wei Tao Zheng, Yanming Ma, and Changfeng Chen
Structural Metatransition of Energetically Tangled Crystalline Phases
Phys. Chem. Chem. Phys. 19, 4560 (2017) - Meiling Xu, Xianqi Song, and Hui Wang
Substrate and band bending effects on monolayer FeSe on SrTiO3(001)
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Novel structural phases and electrical properties of Si3B under high pressure
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Electrolyte-controlled discharge product distribution of Na–O2 batteries: a combined computational and experimental study
Phys. Chem. Chem. Phys. 19, 2940 (2017) - Shuli Wei, Da Li, Zhao Liu Xin Li, Fubo Tian, Defang Duan, Bingbing Liu, and Tian Cui
Alkaline-Earth Metal (Mg) Polynitrides at High Pressure as Possible High-Energy Materials
Phys. Chem. Chem. Phys. 19, 9246 (2017) - Rulong Zhou, Jun Dai, and XiaoCheng Zeng
Structural, electronic and mechanical properties of sp3-hybridized BN phases
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Prediction of superconducting ternary hydride MgGeH6: from divergent high-pressure formation routes
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Two-dimensional topological crystalline quantum spin Hall effect in transition metal intercalated compounds
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Divergent synthesis routes and superconductivity of ternary hydride MgSiH6 at high pressure
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Magnetic diversity in stable and metastable structures of CrAs
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Nb-H system at high pressures and temperatures
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Two-dimensional hyperferroelectric metals: A different route to ferromagnetic-ferroelectric multiferroics
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Theoretical study of stability and superconductivity of ScHn (n = 4–8) at high pressure
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Single-bonded allotrope of nitrogen predicted at high pressure
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Hyperhoneycomb boron nitride with anisotropic mechanical, electronic, and optical properties
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New stable ternary alkaline-earth metal Pb(II) oxides: Ca/Sr/BaPb2O3 and BaPbO2
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The reversible hydrogen storage abilities of metal Na (Li, K, Ca, Mg, Sc, Ti, Y) decorated all-boron cage B28
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Structural properties and strain engineering of a BeB2 monolayer from first-principles
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Ti3BN monolayer: the MXene-like material predicted by first-principles calculations
Rsc. Adv. 7, 11843 (2017) - Pengyue Gao, Sheng Wang, Jian Lv, Yanchao Wang and Yanming Ma
A database assisted protein structure prediction method via a swarm intelligence algorithm
Rsc. Adv. 7, 39869 (2017) - Fei Lia, Dashuai Wang, Henan Du, Dan Zhou, Yanming Ma, and Yanhui Liu
Structural evolution of FeH4 under high pressure
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Phase diagram, stability and electronic properties of an Fe–P system under high pressure: a first principles study
Rsc. Adv. 7, 15986 (2017) - Bo Zhang, Lailei Wu, and Zhihong Li
Predicted structural evolution and detailed insight into configuration correlation, mechanical properties of silicon–boron binary compounds
Rsc. Adv. 7, 16109 (2017) - PeiFang Li, GuoLiang Sun, Jianping Bai, Weihua Wang, Gang Bao, and Cheng Lu
A Detailed Investigation on the Geometric and Electronic Structures of CoBQn (n = 2-10, Q = 0, -1) Clusters
New J. Chem. 41, 11208 (2017) - Mei Xiong, Kun Luo, Yilong Pan, Lingyu Liu, Guoying Gao, Dongli Yu, Julong He, Bo Xu, and Zhisheng Zhao
Hard three-dimensional BN framework with one-dimensional metallicity
Journal of Alloys and Compounds 731, 364 (2017) - Yanhua Li, Congzhong Cai, Yonghong Gu, Wende Cheng, Wen Xiong,and Chengjun Zhao
Novel electronic properties of a new MoS2/TiO2 heterostructure and potential applications in solar cells and photocatalysi
Appl. Surf. Sci. 414, 34 (2017) - Zhongyu Wang, Yucai Li, Hengtao Li, Ismail Harrana, Mingzhen Jia, Hui Wang, Yuanzheng Chen, Hongyan Wang, and Nannan Wu
Prediction and characterization of the marcasite phase of iron pernitride under high pressure
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First-principles investigation on crystal structure and physical properties of HfB4
J. Alloy. Compd. 723, 802 (2017) - Ismail Harran, Yuanzheng Chen, Hongyan Wang, Hengtao Li, Yucai Li, and Li Tao
High-pressure induced phase transition of FeS2: Electronic, mechanical and thermoelectric properties
J. Alloy. Compd. 710, 267 (2017) - Bing Zhu, Dong Die, Rencai Li, Hui Lan, Benxia Zheng,and Zhiqin Li
Insights into the structural, electronic and magnetic properties of Ni-doped gold clusters: Comparison with pure gold clusters
J. Alloy. Compd. 696, 402 (2017) - Yuhang Zhang, Liyan Song, Xuecheng Shao, Yan Li, Pinwen Zhu, Huailiang Xu, and Junyou Yang
Pressure-induced electronic topological transitions in the chargedensity-wave material In4Se3
J. Alloy. Compd. 715, 237 (2017) - Jingyun Zhang, Qingfang Li, Cuihong Yang, Weifeng Rao
Evolution of atomic and electronic structures of TaP under high pressure
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Prediction of stable ground-state and pressure-induced phase transition of molybdenum monosulfide
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Prediction of two-dimensional BiSb with puckered structure
Phys. Status Solidi RRL 11, 1700051 (2017) - Dong Die, BenXia Zheng, XiaoYu Kuang, ZhengQuan Zhao, JianJun Guo and Quan Du
Exploration of the Structural, Electronic and Tunable Magnetic Properties of Cu4M (M = Sc-Ni) Clusters
Materials 10, 946 (2017) - Lei Feng, Fei Wang, Wufeng Jiang, Chen Chen, Yuzhu Zhang, Jingbo Ren, and Zhenguo Wang
The Study on the Structure of Pure Iron Under A High Pressure of 100GPa
Adv. in Mater. 6, 7 (2017) - Peifang Li, Tingting Mei, Linxia Lv, Cheng Lu, Weihua Wang, Gang Bao, and Gennady L. Gutsev
Structure and Electronic Properties of Neutral and Negatively Charged RhBn Clusters (n = 3−10): A Density Functional Theory Study
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Probing the Structural, Electronic, and Magnetic Properties of AgnV(n = 1–12) Clusters
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Novel boron channel-based structure of boron carbide at high pressures
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Effects of manganese doping on the structure evolution of small-sized boron clusters.
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Superhard orthorhombic phase of B2CO compound
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Sn2Se3: A conducting crystalline mixed valent phase change memory compound
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Stable BaCl solid at high pressure: Prediction and characterization using first principles approach
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The novel structure and superconductivity of zirconium hydride
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New multifunctional tungsten nitride with energetic N6 and extreme hardness predicted from first principles
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Structural, mechanical and electronic properties of CaB2C2 at high pressure
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Unexpected Xe anions in XeLin intermetallic compounds
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MnBx Monolayers with Quasi-Planar Hypercoordinate Mn Atoms and Unique Magnetic and Mechanical Properties
FlatChem 4, 42 (2017) - Junwei Jia, Dandan Liu, Aijie Mao, Xinxin Xia, Xiaoyu Kuang, and Yang Xiao
A systematic investigation of the geometries, electronic and magnetic properties of AlnAsq (q = −1, 0, +1; n = 1–16) clusters: a DFT calculation
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A superhard sp3 microporous carbon with direct bandgap
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Prediction of another semimetallic silicene allotrope with Dirac fermions
Physics Letters A 381, 3754 (2017) - Bao-Juan Lu, Xiao-Tian Li, Yu-Jun Zhao, Zhao-Yi Wang, and Xiao-Bao Yang
Structural stabilities and electronic properties of Mg28-nAln clusters: A firstprinciples study
AIP Advances 7, 095023 (2017) - Caihui Feng, Jingfeng Shan, Aoshu Xu, Yang Xu, Meiguang Zhang, Tingting Lin
First-principle study of pressure-induced phase transitions and electronic properties of electride Y2C
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Pressure-induced structural phase transformation and superconducting properties of titanium mononitride
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Ab initio investigation of structure, spectrum, aromaticity and electronic properties of C10 carbon cluster
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Ab initio study of cationic water cluster (H2O)9+ via particle swarm optimization algorithm
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Ab initio investigation of possible candidate structures and properties of water cluster (H2O)7+ via particle swarm optimization method
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Pressure-induced metallization and superconducting phase in ReS2
NPJ Quantum Materials 2, 19 (2017) - Jianfei Zhang, Lixia Zhao, Xiaojuan Feng, Hongyu Zhang, Meng Zhang, and Youhua Luo
First-Principles Investigation of Trimetallic Clusters: GaMnLin (n = 1–12)
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Inner-shell chemistry under high pressure
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Predicted novel insulating electride compound between alkali metals lithium and sodium under high pressure
Chin. Phys. B 26 (2017) - Dong Chen, Ke Cheng, and BeiYing Qi
The electronic, optical, and thermodynamical properties of tetragonal, monoclinic, and orthorhombic M3N4(M=Si, Ge, Sn):A first-principles study
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A New Ternary Alloy of Cr2CuAl and its Structures
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Comment on “the ground-state structures of Au10, Au8Ni and Au9Ni clusters”
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Ab initio calculations on structural and electronic transport properties of six-atom GaN clusters
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Equilibrium geometries, electronic structure and magnetic properties of ConSn (n = 1–12) clusters from density functional calculations
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2016
- Yu Wang, Feng Li, Yafei Li,and Zhongfang Chen
Semi-metallic Be5C2 monolayer global minimum with quasi-planar pentacoordinate carbons and negative Poisson’s ratio
Nature Commun. 7, 11488 (2016) - Xin Zhong, Hui Wang, Jurong Zhang, Hanyu Liu, Shoutao Zhang, Haifeng Song, Guochun Yang, Lijun Zhang, and Yanming Ma
Tellurium Hydrides at High Pressures: High-Temperature Superconductors
Phys. Rev. Lett. 116, 057002 (2016) - Guochun Yang, Yanchao Wang, Feng Peng, Aitor Bergara, and Yanming Ma
Gold as a 6p-Element in Dense Lithium Aurides
J. Am. Chem. Soc. 138, 4046 (2016) - Haijun Zhang, Yafei Li, Jianhua Hou, Kaixiong Tu, and Zhongfang Chen
FeB6 Monolayers: The Graphene-like Material with Hypercoordinate Transition Metal
J. Am. Chem. Soc. 138, 5644 (2016) - Yuta Tsuji, Prasad L. V. K. Dasari, S. F. Elatresh, Roald Hoffmann, and N. W. Ashcroft
Structural Diversity and Electron Confinement in Li4N: Potential for 0‑D, 2‑D, and 3‑D Electrides
J. Am. Chem. Soc. 138, 14108 (2016) - Wenmei Ming, Mina Yoon, Maohua Du, Kimoon Lee, and Sung Wng Kim
First-principles Prediction of Thermodynamically Stable Two-Dimensional Electrides
J. Am. Chem. Soc. 138, 15336 (2016) - Martin Rahm, Jonathan I. Lunine, David A. Usher, and David Shalloway
Polymorphism and electronic structure of polyimine and its potential significance for prebiotic chemistry on Titan
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Crystal structures and dynamical properties of dense CO2
Proc. Natl. Acad. Sci. USA 113, 11110 (2016) - Andreas Hermann and Mainak Mookherjee
High-pressure phase of brucite stable at Earth’s mantle transition zone and lower mantle conditions
Proc. Natl. Acad. Sci. USA 113, 13971 (2016) - Fengxian Ma, Yalong Jiao, Guoping Gao, Yuantong Gu, Ante Blllc, Zhongfang Chen, and Aljun Du
Graphene-like Two-Dimensional Ionic Boron with Double Dirac Cones at Ambient Condition
Nano Lett. 16, 3022 (2016) - Haijun Zhang, Yafei Li, Jianhua Hou, Aijun Du, and Zhongfang Chen
Dirac State in the FeB2 Monolayer with Graphene-Like Boron Sheet
Nano Lett. 16, 6124 (2016) - Wei Luo and Hongjun Xiang
Two‐Dimensional Phosphorus Oxides as Energy and Information Materials
Angew. Chem. Int. Edit. 55, 8575 (2016) - Yalong Jiao, Fengxian Ma, John Bell, Ante Bilic and Aijun Du
Two-Dimensional Boron Hydride Sheets: High Stability, Massless Dirac Fermions, and Excellent Mechanical Properties
Angew. Chem. Int. Edit. 55, 10292 (2016) - Yuhao Fu, Xiangpo Du, Lijun Zhang, Feng Peng, Miao Zhang, Chris J. Pickard, Richard J. Needs, David J. Singh, Weitao Zheng, and Yanming Ma
High-Pressure Phase Stability and Superconductivity of Pnictogen Hydrides and Chemical Trends for Compressed Hydrides
Chem. Mater. 28, 1746 (2016) - Kun Luo, Zhisheng Zhao, Mengdong Ma, Shuangshuang Zhang, Xiaohong Yuan, Guoying Gao, Xiangfeng Zhou, Julong He, Dongli Yu, Zhongyuan Liu, Bo Xu, and Yongjun Tian
Si10:A sp3 Silicon Allotrope with Spirally Connected Si5 Tetrahedrons
Chem. Mater. 28, 6441 (2016) - Qiaoling Xu, Yuwei Li, Lijun Zhang, Weitao Zheng, David J. Singh, and Yanming Ma
Sn(II)-containing phosphates as optoelectronic materials
Chem. Mater. 29, 2459 (2016) - Liujiang Zhou, Zhufeng Hou, Bo Gao and Thomas Frauenheim
Doped Graphene as Anodes with Large Capacity for Lithium-Ion Batteries
J. Mater. Chem. A 4, 13407 (2016) - Cunzhi Zhang and Qiang Sun
A Honeycomb BeN2 Sheet with a Desirable Direct Band Gap and High Carrier Mobility
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Versatile Titanium Silicide Monolayers with Prominent Ferromagnetic, Catalytic, and Superconducting Properties:Theoretical Prediction
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Dense Hydrocarbon Structures at Megabar Pressures
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Unexpected Trend in Stability of Xe–F Compounds under Pressure Driven by Xe–Xe Covalent Bonds
J. Phys. Chem. Lett. 7, 4562 (2016) - Lailei Wu, Biao Wan, Hanyu Liu, Huiyang Gou, Yansun Yao, Zhiping Li, Jingwu Zhang, Faming Gao, and Ho-kwang Mao
Coexistence of Superconductivity and Superhardness in Beryllium Hexaboride Driven by Inherent Multicenter Bonding
J. Phys. Chem. Lett. 7, 4849 (2016) - Fengxian Ma, Guoping Gao, Yalong Jiao, Yuantong Gu, Ante Bilic, Haijun Zhang, Zhongfang Chen and Aijun Du
Predicting a new Phase (T") of two-dimensional Transition Metal Di-Chalcogenides and Strain-controlled Topological Phase Transition
Nanoscale 8, 4969 (2016) - Gaoxue Wang, Ravindra Pandey and Shashi P. Karna
Carbon phosphide monolayers with superior carrier mobility
Nanoscale 8, 8819 (2016) - Xingju Zhao, Xinlian Xue, Zhengxiao Guo and Shunfang Li
Relative edge energy in the stability of transition metal nanoclusters of different motifs
Nanoscale 8, 12834 (2016) - Lin Hu, Xiaojun Wu and Jinlong Yang
Mn2C Monolayer: A 2D Antiferromagnetic Metal with High Néel Temperature and Large Spin-Orbit Coupling
Nanoscale 8, 12939 (2016) - Dongdong Li, Pengfei Li, Bingyan Qu, B.C.Pan, B. Zhang, H. Y. He and Rulong Zhou
New structures of bilayer germanium nanosheets predicted by a particle swarm optimization method
Nanoscale 8, 16467 (2016) - Shoutao Zhang, Yanchao Wang, Guochun Yang, and Yanming Ma
Silicon Framework-based Lithium Silicides at High Pressures
ACS Appl. Mater. Inter. 8, 16761 (2016) - Meng Ju, Cheng Lu, Yauyuen Yeung, Xiaoyu Kuang, Jingjing Wang, and Yongsheng Zhu
Structural Evolutions and Crystal Field Characterizations of Tm-Doped YAlO3: New Theoretical Insights
ACS Appl. Mater. Inter. 8, 30422 (2016) - Zihe Li, Meng Hu, Mengdong Ma, Yufei Gao, Bo Xu, Julong He, Dongli Yu, Yongjun Tian, Zhisheng Zhao
Superhard superstrong carbon clathrate
Carbon 105, 151 (2016) - Xiaodong Xing, Andreas Hermann, Xiaoyu Kuang, Meng Ju, Cheng Lu, Yuanyuan Jin, Xinxin Xia, George Maroulis
Insights into the geometries, electronic and magnetic properties of neutral and charged palladium clusters
Sci. Rep. 6, 19656 (2016) - Henan Du, Wanxiang Feng, Fei Li, Dashuai Wang, Dan Zhou, Yanhui Liu
Nonmetallization and band inversion in beryllium dicarbide at high pressure
Sci. Rep. 6, 26398 (2016) - Yu Shu, Wentao Hu, Zhongyuan Liu, Guoyin Shen, Bo Xu, Zhisheng Zhao, Julong He, Yanbin Wang, Yongjun Tian, Dongli Yu
Coexistence of multiple metastable polytypes in rhombohedral bismuth
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The stability of aluminium oxide monolayer and its interface with two-dimensional materials
Sci. Rep. 6, 29221 (2016) - Cunzhi Zhang, Shunhong Zhang, Qian Wang
Bonding-restricted structure search for novel 2D materials with dispersed C2 dimers
Sci. Rep. 6, 29531 (2016) - Yuanyuan Jin, Shengjie Lu, Andreas Hermann, Xiaoyu Kuang, Chuanzhao Zhang, Cheng Lu, Hongguang Xu and Weijun Zheng
Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations
Sci. Rep. 6, 30116 (2016) - Yunkun Zhang, Lailei Wu, Biao Wan, Yangzheng Lin, Qingyang Hu, Yan Zhao, Rui Gao, Zhiping Li, Jingwu Zhang, Huiyang Gou
Diverse ruthenium nitrides stabilized under pressure: a theoretical prediction
Sci. Rep. 6, 33506 (2016) - Qiang Bian, Zhihua Yang, Ying Wang, Chao Cao, and Shilie Pan
Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications
Sci. Rep. 6, 34839 (2016) - Xin He, Yuhao Fu, David J. Singh and Lijun Zhang
Stability, electronic structures and thermoelectric properties of binary Zn–Sb materials
J. Mater. Chem. C 4,11305 (2016) - Hanyu Liu, Yinwei Li, Guoying Gao, John S Tse, and Ivan Ivanovich Naumov
Crystal Structures and Superconductivity of PH3 at High Pressures
J. Phys. Chem. C 120, 3458 (2016) - Sheng-Jie Lu, Xi-Ling Xu, Gang Feng, Hong-Guang Xu and Wei-Jun Zheng
Structural and Electronic Properties of AuSin– (n = 4–12) Clusters: Photoelectron Spectroscopy and Ab Initio Calculations
J. Phys. Chem. C 120, 25628 (2016) - Xinxin Xia, Andreas Hermann, Xiaoyu Kuang, Yuanyuan Jin, Cheng Lu, and Xiaodong Xing
Study of the Structural and Electronic Properties of Neutral and Charged Niobium-Doped Silicon Clusters: Niobium Encapsulated in Silicon Cages
J. Phys. Chem. C 120, 677 (2016) - Xiao Wang, Adebayo A. Adeleke, Wei Cao, Youhua Luo, Meng Zhang and Yansun Yao
Structures of Nanoalloy Clusters AunAln (n = 1–10) and the Growth Patterns to the Bulk Phase
J. Phys. Chem. C 120, 25588 (2016) - Yuanyuan Jin, Yonghong Tian, Xiaoyu Kuang, Cheng Lu, Jose Luis Cabellos, Sukanta Mondal, and Gabriel Merino
Structural and Electronic Properties of Ruthenium Doped Germanium Clusters
J. Phys. Chem. C 120, 8399 (2016) - Jakoah Brgoch, and Martin Hermus
Pressure-Stabilized Ir in a Superconducting Potassium Iridide
J. Phys. Chem. C 120, 20033 (2016) - U. Kushan Wijewardena, Shirnece E. Brown, and Xiaoqian Wang
Epoxy-Carbonyl Conformation of Graphene Oxides
J. Phys. Chem. C 120, 22739 (2016) - Da Li, Fubo Tian, Yunzhou Lv, Shuli Wei, Defang Duan, Bingbing Liu, and Tian Cui
Stability of Sulfur Nitrides: A First-Principles Study
J. Phys. Chem. C 121,1515 (2016) - Meng Ju, Xiaoyu Kuang, Cheng Lu, Hui Li, Jingjing Wang, Chuanzhao Zhang, Yongsheng Zhu and Yanyuen Yeung
Determination of the microstructure, energy levels and magnetic dipole transition mechanism for Tm3+ doped yttrium aluminum borate
J. Mater. Chem. C 4, 1988 (2016) - Yuwei Li, David J. Singh, Mao Hua Du, Qiaoling Xu, Lijun Zhang, Wei Tao Zheng and Yanming Ma
Design of ternary alkaline-earth metal Sn(II) oxides with potential good p-type conductivity
J. Mater. Chem. C 4, 4592 (2016) - Yunkun Zhang, Lailei Wu, Biao Wan, Yan Zhao, Rui Gao, Zhiping Li, Jingwu Zhang, Huiyang Gou and Ho-kwang Mao
Structural variety beyond appearance: high-pressure phases of CrB4 in comparison with FeB4
Phys. Chem. Chem. Phys. 18, 2361 (2016) - Chuanxun Su, Jurong Zhang, Guangtao Liu, Xin Wang, Hui Wang, and Yanming Ma
The Catenation of Carbon in LaC2 Predicted under High Pressure
Phys. Chem. Chem. Phys. 18, 14286 (2016) - Haixin Bi, Shoutao Zhang, Shubo Wei, Jianyun Wang, Dan Zhou, Quan Li and Yanming Ma
Globally stable structures of LixZn(x=1-4)compounds at high pressures
Phys. Chem. Chem. Phys. 18, 4437 (2016) - Jingming Shi, Wenwen Cui, Jose A. Flores-Livas, Alfonso San-Miguel, Silvana Botti, and Miguel A.L.Marques
Investigation of new phases in the Ba-Si phase diagram under high pressure using ab initio structural search
Phys. Chem. Chem. Phys. 18, 8108 (2016) - Xiaofeng Li, Haiyan Wang, Jian Lv and Zhongli Liu
Phase diagram and physical properties of iridium tetraboride from first principles
Phys. Chem. Chem. Phys. 18, 12569 (2016) - Chunju Hou, Jorge Botana, Xu Zhang, Xianlong Wang, and Maosheng Miao
Pressure-induced structural and valence transition in AgO
Phys. Chem. Chem. Phys. 18, 15322 (2016) - Xiaodong Xing, Jingjing Wang, Xiaoyu Kuang, Xinxin Xia, Cheng Lu and George Maroulis
Probing the Low-Energy Structures of Aluminum-Magnesium Alloy Clusters: A Detailed Study
Phys. Chem. Chem. Phys. 18, 26177 (2016) - Pengfei Liu, Liujiang Zhou, Thomas Frauenheim and Liming Wu
A graphene-like Mg3N2 monolayer: high stability, desirable direct band gap and promising carrier mobility
Phys. Chem. Chem. Phys. 18,30379 (2016) - Cheng Lu, Jing jing Wang, Ping Wang, Xinxin Xia, Yuanyuan Jin, Peifang Li and Gang Bo
New insight into the structural evolution of PbTiO3: An unbiased structure search
Phys. Chem. Chem. Phys. 19,1420 (2016) - Xiaofeng Li, Hanyu Liu and Feng Peng
Crystal structures and superconductivity of technetium hydrides under pressure
Phys. Chem. Chem. Phys. 19,28791 (2016) - Xiaofeng Li and Ziyu Hu
Phase diagram and Superconductivity of Compressed Zirconium Hydrides
Phys. Chem. Chem. Phys. 19,3538 (2016) - Haidi Wang, Xingxing Li, Zhao Liu and Jinlong Yang
ψ-phosphorene: a new allotrope of phosphorene
Phys. Chem. Chem. Phys. 19,2402 (2016) - Yuanyuan Zhou, Hui Wang, Chunye Zhu, Hanyu Liu, John S. Tse, and Yanming Ma
Prediction of Host–Guest Na–Fe Intermetallics at High Pressures
Inorg. Chem. 55, 7026 (2016) - Shuangshuang Zhu, Feng Peng, Hanyu Liu, Arnab Majumdar, Tao Gao, Yansun Yao
Stable Calcium Nitrides at Ambient and High Pressures
Inorg. Chem. 55, 7550 (2016) - Jorge Botana, Jakoah Brgoch, Chunju Hou, and Maosheng Miao
Iodine Anions beyond −1: Formation of LinI (n = 2–5) and Its Interaction with Quasiatoms
Inorg. Chem. 55, 9377 (2016) - Shoutao Zhang, Li Zhu, Hanyu Liu, and Guochun Yang
Structure and Electronic Properties of Fe2SH3 Compound under High Pressure
Inorg. Chem. 55,11434 (2016) - Xiaofeng Li and Junyi Du
Unexpected superhard phases of Niobium Triborides: first-principles calculations
RSC Adv. 6, 49214 (2016) - Yuanyuan Zhou, Qiang Xu, Chunye Zhu, Qian Li, Hanyu Liu, Hui Wang and John.S.Tse
Predicted lithium–iron compounds under high pressure
RSC Adv. 6, 66721 (2016) - Gangtai Zhang, Yaru Zhao, Tingting Bai, Qun Wei and Yuquan Yuan
A new hard phase and physical properties of Tc2C predicted from first principles
RSC Adv. 6, 66066 (2016) - Naihang Deng, Guochun Yang, Wenyong Wang and Yongqing Qiu
Structural transitions and electronic properties of sodium superoxide at high pressures
RSC Adv. 6, 67910 (2016) - Changbo Chen, Ying Xu, Sihan Wang, Wanqiang Liu, Xiuping Sun, Haijun Li, Fubo Tian and Tian Cui
Pressure-induced the formation of hydrogen bond in KNH2 studied by the first principles
RSC Adv. 6, 78678 (2016) - Lihua Yang, Yu Zhang, Jun Wang, Yiding Wang and William Yu
Pressure-induced phase transitions of lead iodide
RSC Adv. 6, 84604 (2016) - Xin Li, Xiaoli Huang, Defang Duan, Gang Wu, Mingkun Liu, Quan Zhuang, Shuli Wei, Yanping Huang, Fangfei Li, Qiang Zhou, Bingbing Liu and Tian Cu
The stability of B6 octahedron in BaB6 under high pressure
RSC Adv. 6, 18077 (2016) - Peng Lv, Zhansheng Lu, Shuo Li, Dongwei Ma, Wenjin Zhang, Yi Zhang and Zongxian Yang
Tuning metal cluster catalytic activity with morphology and composition: a DFT study of O2 dissociation at the global minimum of PtmPdn (m+n=5) clusters
RSC Adv. 6, 104388 (2016) - Jinwen Shi, Ya Liu, Zhenxiong Huang, Zhaohui Zhou, Junkai Deng, Xu Liu, Mingtao Li
Novel cubic-phase pyrochlore Sb(III)2Sn(IV)2O7 transformed from Sn(II)2Sb(V)2O7: First-principles calculation-based prediction and experimental evidence
Mater. Design. 110, 207 (2016) - Hongzhe Pan, Yuanyuan Sun, Yongping Zheng, Nujiang Tang, and Youwei Du
B4CN3 and B3CN4 monolayers as the promising candidates for metal-free spintronic materials
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Novel structures of oxygen adsorbed on a Zr(0001) surface predicted from first principles
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Computational prediction of the diversity of monolayer boron phosphide allotropes
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Dissociation products and structures of solid H2S at high strong compression
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High-temperature- and high-pressure-induced formation of the Laves-phase compound XeS2
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Structural and electronic phase transitions of ThS2 from first-principles calculations
Phys. Rev. B 94, 134104 (2016) - Xin Zhong, Andreas Hermann, Yanchao Wang, and Yanming Ma
Monoclinic high-pressure polymorph of AlOOH predicted from first principles
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Ab initio investigation of structure, stability, thermal behavior, bonding, and infrared spectra of ionized water cluster (H2O)6+
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Ab Initio Study of Ionized Water Radical Cation (H2O)8+ in Combination with the Particle Swarm Optimization Method
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A New Allotrope of Nitrogen as High-Energy Density Material
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Deciphering the Structural Evolution and Electronic Properties of Magnesium Clusters: a New Aromatic Homonuclear Metal Mg17 Cluster
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Structural elastic and thermodynamic properties of the tetragonal structure of germanium carbonitride
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Global structure search and physical properties of Os2C
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Geometries, stabilities and electronic properties of Copper and Selenium Doped Copper Clusters: Density functional theory study
Physica E 86,303 (2016) - Mihai Deng, Zihua Xin, Xiao Yan, Junxian Liu, M. Yu
Structural, Electronic, and Magnetic Properties of Bimetallic NimNbn(m + n ≤ 8) Clusters: First Principle Study
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Novel high-pressure phases of AlN:A first-principles study
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Probing the structures, stabilities, and electronic properties of neutral and charged carbon-doped lithium CLin μ (n = 2–20, μ = 0, ±1) clusters from unbiased CALYPSO method
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Phase equilibria in the U-Si system from first-principles calculations
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Theoretical Study of Geometries, Stabilities, and Electronic Properties of Cationic (FeS)n+(n=1-5)Clusters
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Novel structures and superconductivities of calcium-lithium alloys at high pressures: A first-principles study
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Pressure and temperature induced phase transition in WB4: A first principles study
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Exploring high-pressure FeB2: Structural and electronic properties predictions
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Pressure-induced electron phase transitions of α-As2Te3
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Structural, electronic and elastic properties of the shape memory alloy NbRu: First-principle investigations
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An experimental and theoretical study of glycerol oxidation to 1,3-dihydroxyacetone over bimetallic Pt-Bi catalysts
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A New Superhard Phase and Physical Properties of ZrB3 from First-Principles Calculations
Materials 9, 703 (2016) - Qun Wei, Quan Zhang, Haiyan Yan, and Meiguang Zhang
Cubic C3N: A New Superhard Phase of Carbon-Rich Nitride
Materials 9, 840 (2016) - Haiyan Yan, Xingming Han and Baobing Zheng
Pressure-Induced Phase Transition and Mechanical Properties of Mg2Sr Intermetallics
Materials 9, 902 (2016) - Mark J.Noordhoek, David Andersson and Theodore M.Besmann
Structure determination and stability for Pa-Si, Np-Si and U-X-Si (X = Mo, Th, Np) phases from first-principles
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Prediction of Pressure-Induced Structural Transition and Mechanical Properties of MgY from First-Principle Calculations
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Novel high-pressure phases of AlP from first principles
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First-principles investigations of the structure and physical properties for new TcN crystal structure
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Systematic theoretical investigation of structure and electronic properties of pure copper and lithium doped copper clusters
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Determination of the high pressure phases of CaWO4 by CALYPSO and X-ray diffraction studies
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Density functional theory study of the structures and electronic properties of copper and sulfur doped copper clusters
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Ab initio investigation of structure, stability, polarizability, and electronic structure of Ga4As4 cluster
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First-principles prediction of MgB2-like NaBC: A more promising high-temperature superconducting material than LiBC
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High pressure polyhydrides of molybdenum: A first-principles study
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High-pressure crystal structures of TaAs from first-principles calculations
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ZnSnS3: Structure Prediction, Ferroelectricity, and Solar Cell Applications
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Structural Prediction for Scandium Carbide Monolayer Sheet
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The high-pressure semiconducting phase of LiBC
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Geometric, stability, and electronic properties of gold-doped Pd clusters (PdnAu, n = 3~20)
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First-principle investigation on growth patterns and properties of cobalt-doped lithium nanoclusters
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New ultra-incompressible phases of NbB4 predicted from first principles
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A theoretical study of the lowest-energy PtPd co-doped silicon clusters: Chirality and fluxional transformation
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Superhard sp2–sp3 hybrid carbon allotropes with tunable electronic properties
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Identification and properties of the non-cubic phases of Mg2Pb
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Theoretical design of diamondlike superhard structures at high pressure
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Structures, stabilities, and magnetic properties of the FenAu (n = 1−12) clusters
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First-Principles Investigations of Pb0.5Ba0.5TiO3 Alloys Based on Structure Predictions
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Ground-State Structure and Physical Properties of NB2 Predicted from First Principles
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Structure determination of (Fe3O4)n+(n=1−3) clusters via DFT
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2015
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High-energy density and superhard nitrogen-rich B-N compounds
Phys. Rev. Lett. 115, 105502 (2015) - Yinwei Li, Yanchao Wang, Chris J. Pickard, Richard J. Needs, Yi Wang, and Yanming Ma
Metallic Icosahedron Phase of Sodium at Terapascal Pressures
Phys. Rev. Lett. 114, 125501 (2015) - Miao Zhang, Hanyu Liu, Quan Li, Bo Gao, Yanchao Wang, Hongdong Li, Changfeng Chen, and Yanming Ma
Superhard BC3 in Cubic Diamond Structure
Phys. Rev. Lett. 114, 015502 (2015) - Ion Errea, Matteo Calandra, Chris J. Pickard, Joseph Nelson, Richard J. Needs, Yinwei Li, Hanyu Liu, Yunwei Zhang, Yanming Ma, and Francesco Mauri
High-Pressure Hydrogen Sulfide from First Principles: A Strongly Anharmonic Phonon-Mediated Superconductor
Phys. Rev. Lett. 114, 157004 (2015) - Quan Li, Dan Zhou, Weitao Zheng, Yanming Ma, and Changfeng Chen
Anomalous Stress Response of Ultrahard WBn Compounds
Phys. Rev. Lett. 115, 180502 (2015) - Wei Luo and Hongjun Xiang
Room Temperature Quantum Spin Hall Insulators with a Buckled Square Lattice
Nano Lett. 15, 3230 (2015) - Jorge Botana1, Xiaoli Wang, Chunju Hou, Prof. Dadong Yan, Haiqing Lin, Yanming Ma and Maosheng Miao
Mercury under Pressure acts as a Transition Metal: Calculated from First Principles
Angew. Chem. Int. Edit. 127, 9412 (2015) - Dr. Zhuhua Zhang, Yang Yang, Guoying Gao, Prof. Boris I. Yakobson
Two-Dimensional Boron Monolayers Mediated by Metal Substrates
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Anionic Chemistry of Noble Gases: Formation of Mg-NG (NG = Xe, Kr, Ar) Compounds under Pressure
J. Am. Chem. Soc. 137, 14122 (2015) - Li-Ming Yang, Vladimir Bačić, Ivan A. Popov, Alexander I. Boldyrev, Thomas Heine, Thomas Frauenheim, and Eric Ganz
Two-Dimensional Cu2Si Monolayer with Planar Hexacoordinate Copper and Silicon Bonding
J. Am. Chem. Soc. 137, 2757 (2015) - Ziwei Wang, Hui Wang, John S. Tse, Toshiaki Iitakad and Yanming Ma
Stabilization of H3+ in the high pressure crystalline structure of HnCl (n = 2–7)
Chem. Sci. 6, 522 (2015) - Zeng-Hua Cai, Prineha Narang, Harry A. Atwater, Shiyou Chen, Chun-Gang Duan, Zi-Qiang Zhu and Jun-Hao Chu
Cation-Mutation Design of Quaternary Nitride Semiconductors Lattice-Matched to GaN
Chem. Mater. 27, 7757 (2015) - Guochun Yang, Shaoqing Shi, Jinghai Yang and Yanming Ma
Insight into the role of Li2S2 in Li-S batteries: a first-principles study
J. Mater. Chem. A 3, 8865 (2015) - Ketao Yin, Yanchao Wang, Hanyu Liu, Feng Peng and Lijun Zhang
N2H: a novel polymeric hydronitrogen as a high energy density material
J. Mater. Chem. A 3, 4188 (2015) - Feng Peng, Yansun Yao, Hanyu Liu, and Yanming Ma
Crystalline LiN5 Predicted from First-Principles as a Possible High-Energy Material
J. Phys. Chem. Lett. 6, 2363 (2015) - Jian Lv, Yanchao Wang, Lijun Zhang, Hai-Qing Lin, Jijun Zhao and Yanming Ma
Stabilization of Fullerene-like Boron Cages by Transition Metal Encapsulation
Nanoscale 7, 10482 (2015) - Miao Zhang, Guoying Gao, Alex Kutana, Yanchao Wang, Xiaolong Zou, John S Tse, Boris I Yakobson, Hongdong Li, Hanyu Liu and Yanming Ma
Two-Dimensional Boron-Nitrogen-Carbon Monolayers with Tunable Direct Band Gaps
Nanoscale 7, 12023 (2015) - Jian Zhou , Shunhong Zhang , Qian Wang , Yoshiyuki Kawazoe and Purusottam Jena
Self-assembly of metal atoms (Na, K, Ca) on graphene
Nanoscale 7, 2352 (2015) - Chuan-Zhao Zhang, Xiaoyu Kuang, Yuan-Yuan Jin, Cheng Lu, Dawei Zhou, Peifang Li, Gang Bao, and Andreas Hermann
Prediction of Stable Ruthenium Silicides from First-principles Calculations: Stoichiometries, Crystal Structures, and Physical Properties
ACS Appl. Mater. Inter. 7, 26776 (2015) - Pengfei Li, Rulong Zhou and Xiao Cheng Zeng
Computational Analysis of Stable Hard Structures in the Ti–B System
ACS Appl. Mater. Inter. 7, 15607 (2015) - Meng Hu, Yilong Pan, Kun Luo, Julong He, Dongli Yu, Bo Xu
Three dimensional graphdiyne polymers with tunable band gaps
Carbon 91, 518 (2015) - Feng Peng, Yunxia Han, Hanyu Liu, and Yansun Yao
Exotic stable cesium polynitrides at high pressure
Sci. Rep. 5, 16902 (2015) - Dashuai Wang, Yan Yan, Dan Zhou and Yanhui Liu
Evolution of crystal and electronic structures of magnesium dicarbide at high pressure
Sci. Rep. 5, 17815 (2015) - Xiaoli Wang, Jianfu Li, Ning Xu, Hongyang Zhu, Ziyu Hu and Li Chen
Layered polymeric nitrogen in RbN3 at high pressures
Sci. Rep. 5, 16677 (2015) - Ya Cheng, Chao Zhang, Tingting Wang, Guohua Zhong, Chunlei Yang, Xiao-Jia Chen and Hai-Qing Lin
Pressure-induced superconductivity in H2-containing hydride PbH4(H2)2
Sci. Rep. 5, 16475 (2015) - Li Ping Ding, Fang Hui Zhang, Yong Sheng Zhu, Cheng Lu, Xiao Yu Kuang, Jian Lv and Peng Shao
Understanding the structural transformation, stability of medium-sized neutral and charged silicon clusters
Sci. Rep. 5, 15951 (2015) - Meiguang Zhang, Haiyan Yan, Baobing Zheng, and Qun Wei
Influences of carbon concentration on crystal structures and ideal strengths of B2CxO compounds in the B-C-O system
Sci. Rep. 5, 15481 (2015) - Yuhang Zhang, Yan Li, Yanmei Ma, Yuwei Li, Guanghui Li, Xuecheng Shao, Hui Wang, Tian Cui, Xin Wang and Pinwen Zhu
Electronic Topological Transition in Ag2Te at High-pressure
Sci. Rep. 5, 14681 (2015) - Shoutao Zhang, Yanchao Wang, Jurong Zhang, Hanyu Liu, Xin Zhong, Hai-Feng Song, Guochun Yang, Lijun Zhang, and Yanming Ma
Phase Diagram and High-Temperature Superconductivity of Compressed Selenium Hydrides
Sci. Rep. 5, 15433 (2015) - Shubo Wei, Jianyun Wang, Shiyu Deng, Shoutao Zhang and Quan Li
Hypervalent Iodine with Linear Chain at High Pressure
Sci. Rep. 5, 14393 (2015) - Wenwen Cui, Jingming Shi, Hanyu Liu, Yansun Yao, Hui Wang, Toshiaki Iitaka and Yanming Ma
Hydrogen segregation and its roles in structural stability and metallization: silane under pressure
Sci. Rep. 5, 13039 (2015) - Yinwei Li, Jian Hao, Hanyu Liu, John S. Tse, Yanchao Wang and Yanming Ma
Pressure-stabilized superconductive yttrium hydrides
Sci. Rep. 5, 9948 (2015) - Niloofar Zarifi, Hanyu Liu and John S. Tse
Structures of the metallic and superconducting high pressure phases of solid CS2
Sci. Rep. 5, 10458 (2015) - Xinyu Zhang, Jiaqian Qin, Hanyu Liu, Shiliang Zhang, Mingzhen Ma, Wei Luo, Riping Liu and Rajeev Ahuja
Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide
Sci. Rep. 4, 8761 (2015) - Xiaofeng Li, Andreas Hermann, Feng Peng, Jian Lv, Yanchao Wang, Hui Wang and Yanming Ma
Stable Lithium Argon compounds under high pressure
Sci. Rep. 5, 16675 (2015) - Yangfan Shao, Rui Pang, and Xingqiang Shi
Stability of Two-Dimensional Iron Carbides Suspended across Graphene Pores: First-Principles Particle Swarm Optimization
J. Phys. Chem. C 119, 22954 (2015) - Changbo Chen, Ying Xu, Xiuping Sun, and Sihan Wang
Novel Superconducting Phases of HCl and HBr under High Pressure: An Ab Initio Study
J. Phys. Chem. C 119, 17039 (2015) - Lailei Wu, Biao Wan, Yan Zhao, Yunkun Zhang, Hanyu Liu, Yachun Wang, Jingwu Zhang, and Huiyang Gou
Unraveling Stable Vanadium Tetraboride and Triboride by First-Principles Computations
J. Phys. Chem. C 119, 21649 (2015) - Shoutao Zhang, Haixin Bi, Shubo Wei, Jianyun Wang, Quan Li, and Yanming Ma
Crystal Structures and Electronic Properties of Cesium Xenides at High Pressures
J. Phys. Chem. C 119, 24996 (2015) - Qian Wang, Rui Pang, and Xingqiang Shi
Molecular Precursor Induced Surface Reconstruction at Graphene/Pt(111) Interfaces
J. Phys. Chem. C 119, 22534 (2015) - Hanyu Liu, Guoying Gao, Yinwei Li, Jian Hao, and John S Tse
Crystal Structures and Chemical Bonding of Magnesium Carbide at High Pressure
J. Phys. Chem. C 119, 23168 (2015) - Xiaoqiu Ye, Roald Hoffmann, and N. W. Ashcroft
Theoretical Study of Phase Separation of Scandium Hydrides under High Pressure
J. Phys. Chem. C 119, 5614 (2015) - Yu Wang, Yafei Li and Zhongfang Chen
Not your familiar two dimensional transition metal disulfide: structural and electronic properties of the PdS2 monolayer
J. Mater. Chem. C 3, 9603 (2015) - Gaoxue Wang, G. C. Loh, Ravindra Pandey and Shashi P. Karna
Novel Two-Dimensional Silica Monolayers with Tetrahedral and Octahedral Configurations
J. Phys. Chem. C 119, 15654 (2015) - Chao Zhang, Shuping Guo, Hong Jiang, Guohua Zhong, and Yuehua Su
Zero-Point Effects on Phase Transitions of Thorium Dihydride under High Pressure
J. Phys. Chem. C 119, 13465 (2015) - Defang Duan, Fubo Tian, Yunxian Liu, Xiaoli Huang, Da Li, Hongyu Yu, Yanbin Ma, Bingbing Liu and Tian Cui
Enhancement of Tc in the atomic phase of iodine-doped hydrogen at high pressures
Phys. Chem. Chem. Phys. 17, 32335 (2015) - Yanchao Wang, Hui Wang, John S. Tse, Toshiaki Iitaka and Yanming Ma
Structural morphologies of high-pressure polymorphs of strontium hydrides
Phys. Chem. Chem. Phys. 17, 19379 (2015) - Yuanyuan Jin, George Maroulis, Xiaoyu Kuang, Liping Ding, Cheng Lu, Jingjing Wang, Jian Lv, Chuanzhao Zhang and Meng Ju
Geometries, stabilities and fragmental channels of neutral and charged sulfur clusters: SnQ (n = 3–20, Q = 0, ±1)
Phys. Chem. Chem. Phys. 17, 13590 (2015) - Weiwei Sun, Yunguo Li, Li Zhu, Yanming Ma, Igor Di Marco, Börje Johansson and Pavel Korzhavyi
Gluing together metallic and covalent layers to form Ru2C under ambient conditions
Phys. Chem. Chem. Phys. 17, 9730 (2015) - Meng Hu, Xu Dong, Bingchao Yang, Bo Xu, Dongli Yu and Julong He
Three-dimensional sp2-hybridized carbons consisting of orthogonal nanoribbons of graphene and net C
Phys. Chem. Chem. Phys. 17, 13028 (2015) - Jian Zhou, Qiang Sun, Qian Wang, and Puru Jena
High-temperature superconductivity in heavily N- or B-doped graphene
Phys. Rev. B 92, 064505 (2015) - Yachun Wang, Lailei Wu, Yangzheng Lin, Qingyang Hu, Zhiping Li, Hanyu Liu, Yunkun Zhang, Huiyang Gou, Yansun Yao, Jingwu Zhang, Faming Gao, and Ho-kwang Mao
Structures and stability of novel transition-metal (M=Co,Rh,Co and Ir) borides
Phys. Rev. B 92, 174106 (2015) - Ligang Bai, Quan Li, Serena A. Corr, Michael Pravica, Changfeng Chen, Yusheng Zhao, Stanislav V. Sinogeikin, Yue Meng, Changyong Park, and Guoyin Shen
Pressure-induced cation-cation bonding in V2O3
Phys. Rev. B 92, 134106 (2015) - Hanyu Liu, Yansun Yao, and Dennis D. Klug
Stable structures of He and H2O at high pressure
Phys. Rev. B 91, 014102 (2015) - Bing Huang, Houlong L. Zhuang, Mina Yoon, Bobby G. Sumpter, and Su-Huai Wei
Highly stable two-dimensional silicon phosphides: Different stoichiometries and exotic electronic properties
Phys. Rev. B 91, 121401 (2015) - Feng Peng, Yanchao Wang, Hui Wang, Yunwei Zhang, and Yanming Ma
Stable xenon nitride at high pressures
Phys. Rev. B 92, 094104 (2015) - Yang Han and Ming Hu
Ground state of bilayer hα-silica: mechanical and electronic properties
Nanotechnology 26, 505702 (2015) - Yan Yan, Shoutao Zhang, Yanchao Wang, Guochun Yang and Yanming Ma
Pressure-induced structural changes and elemental dissociation of cadmium and mercury chalcogenides
RSC Adv. 5, 104426 (2015) - Naihang Deng, Wenyong Wang, Guochun Yang and Yongqing Qiu
Structural and electronic properties of alkali metal peroxides at high pressures
RSC Adv. 5, 104337 (2015) - Bo Xiao, Jian-bo Cheng, Zhen-bo Liu, Qing-zhong Li, Wen-zuo Li, Xin Yang and Xue-fang Yu
Beryllium decorated armchair BC2N nanoribbons: coexistence of planar tetracoordinate carbon and nitrogen moieties
RSC Adv. 5, 73945 (2015) - Xiaofeng Li, Lin Xue, Lijuan Tang and Ziyu Hu
Pressure modulates the phase stability and physical properties of zinc nitride iodine
RSC Adv. 5, 78754 (2015) - Chunye Zhu, Haixin Bi, Shoutao Zhang, Shubo Wei and Quan Li
Exploring the metallic phase of N2O under high pressure
RSC Adv. 5, 65745 (2015) - Jing-Jing Wang, Andreas Hermann, Xiao-Yu Kuang, Yuan-Yuan Jin, Cheng Lu, Chuan-Zhao Zhang, Meng Ju, Meng-Ting Si and Toshiaki Iitaka
Exploration of stable stoichiometries, physical properties and hardness in the Rh–Si system: a first-principles study
RSC Adv. 5, 53497 (2015) - Xue Jiang and Jijun Zhao
Evolution of boron clusters in iron tetraborides under high pressure: semiconducting and ferromagnetic superhard materials
RSC Adv. 5, 48012 (2015) - Xin Zhong, Jianyun Wang, Shoutao Zhang, Guochun Yang and Yanchao Wang
Ten-fold coordinated polymorph and metallization of TiO2 under high pressure
RSC Adv. 5, 54253 (2015) - Qian Li, Jianyun Wang, Miao Zhang, Quan Li and Yanming Ma
Superhard-Driven Search of the Covalent Network in B3NO System
RSC Adv. 5, 35882 (2015) - Siyu Lu, Min Wu, Hanyu Liu, John S. Tse and Bai Yang
Prediction of novel crystal structures and superconductivity of compressed HBr
RSC Adv. 5, 45812 (2015) - Meng Ju, Jian Lv, yu xiao kuang, ping li ding, Cheng Lu, Jing Jing Wang, Yuan Yuan Jin and George Maroulis
Systematic theoretical investigation of geometries, stabilities and magnetic properties of iron oxide clusters (FeO)nμ (n=1-8, μ=0,±1): Insights and Perspectives
RSC Adv. 5, 6560 (2015) - Meiguang Zhang, Haiyan Yan, Qun Wei and Hanyu Liu
A new high-pressure polymeric nitrogen phase in potassium azide
RSC Adv. 5, 11825 (2015) - Qian Yan, Yuanxu WANG, Bing Wang, jueming yang and Gui Yang
The ground-state structure and physical properties of ReB3 and IrB3 predicted from first principles
RSC Adv. 5, 25919 (2015) - Pu He, Changzeng Fan, Jian Li
Al3Pd2, a Novel Intermetallic Compound: a first-principles study
J. Alloy. Compd. 649, 54 (2015) - Dawei Zhou, Taichao Su, Haizhen Song, Cheng Lu, Zhiguo Zhong, Zhiwen Lu, Chunying Pu
Ab-initio study of phase stability, elastic and thermodynamic properties of AlY alloy under pressure
J. Alloy. Compd. 648. 67 (2015) - X. J. Zhao, X. L. Xue, Z. X. Guo, Yu Jia, S. F. Li, Zhenyu Zhang and Y. F. Gao
Intriguing structures and magic sizes of heavy noble metal nanoclusters around size 55 governed by relativistic effect and covalent bonding
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Structure, stability, and superconductivity of new Xe-H compounds under high pressure
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Predicted Formation of H3+ in Solid Halogen Polyhydrides at High Pressures
J. Phys. Chem. A 119, 11059 (2015) - Meng Zhang, Jianfei Zhang, Teng Gu, Hongyu Zhang, Youhua Luo and Wei Cao
First-Principles Investigations of Chirality in Trimetallic Alloy Clusters: AlMnAun (n=1-7)
J. Phys. Chem. A 119, 3458 (2015) - Yuanyuan Jin, Yonghong Tian, Xiaoyu Kuang, Chuanzhao Zhang, Cheng Lu, Jingjing Wang, Jian Lv, Liping Ding, and Meng Ju
Ab Initio Search for Global Minimum Structures of Pure and Boron Doped Silver Clusters
J. Phys. Chem. A 119, 6738 (2015) - Shuai Zhang, Yu Zhang, Xingqiang Yang, Cheng Lu, Genquan Li, Zhiwen Lu
Systematic theoretical investigation of structures, stabilities, and electronic properties of rhodium-doped silicon clusters: Rh2Sinq (n=1-10, q=0, ±1)
J. Mater. Sci. 50, 6180 (2015) - Jian Lu, Feng Hong, Wenjun Lin, Wei Ren, Yinwei Li, and Yanfa Yan
Novel ultra-incompressible phases of Ru2C
s27, 175505 (2015) - Chad Priest, Qing Tang and Deen Jiang
Structural Evolution of Tcn(n=4-20) Clusters from First-Principles Global Minimization
J. Phys. Chem. A 119, 8892 (2015) - Lin Cui, Meng Hu, Qianqian Wang, Bo Xu, Dongli Yu, Zhongyuan Liu, Julong He
Prediction of novel hard Phases of Si3N4: First-principles calculations
J. Solid State Chem. 228, 20 (2015) - Haiyan Yan
Pressure-induced structural phase transition in iron phosphide
Comp. Mater. Sci. 107, 204 (2015) - Xiaofeng Li, Yaping Tao, Jian Lv, Ziyu Hu and Zhong-Li Liu
Pressure-induced phase transition of zinc nitride chlorine
Comp. Mater. Sci. 106, 175 (2015) - Zhen-Long Lv, Yan Cheng, Xiang-Rong Chen, Ling-Cang Cai
Structural exploration and properties of (H2O)4+ cluster via ab initio in combination with particle swarm optimization method
Chem. Phys. 452, 25 (2015) - Linan Zhang, Jianfeng Jia and Haishun Wu
Structural and electronic properties of V2Bn (n = 1–10) clusters
Chem. Phys. 459, 131 (2015) - Gangxu Gu, Gang Xiang, Jia Luo, Zhijie Tang, Xi Zhang
The structural, electronic and magnetic properties of Ga8−xMnxAs8 clusters
J. Magn. Magn. Mater 384, 155 (2015) - Hui-Ru Lei, Jun Zhu, Yan-Jun Hao, Lin Zhang, Yu-Xin Zhao, Guo-Fu Zhan
Pressure-induced structural phase transition, elastic and thermodynamic properties of ReC under high pressure
Solid State Sci. 48, 49 (2015) - Yanchao Wang, Jurong Zhang, Hanyu Liu, Guochun Yang
Prediction of the Xe-He binary phase diagram at high pressures
Chem. Phys. Lett. 640, 115 (2015) - Chunying Pu, Dawei Zhou, Yuling Song, Zhuo Wang, Feiwu Zhang, Zhiwen Lu
Phase transition and thermodynamic properties of YAg alloy from first-principles calculations
Comp. Mater. Sci. 102, 21 (2015) - Zhang Gang-Tai, Bai Ting-Ting, Yan Hai-Yan and Zhao Ya-Ru
New crystal structure and physical properties of TcB from first-principles calculations
Chinese. Phys. B (2015) - Mingchun Lu, Miao Zhang and Hanyu Liu
Predicted two-dimensional electrides: Lithium–carbon monolayer sheet
Phy. Lett. A 379, 2511 (2015) - Haiyan Lu, Ruizhi Qiu, Li Huang and TaoTang
Novel R-3m phase of beryllium under high pressure
Phy. Lett. A, 379, 2479 (2015) - Cheng-Gang Li, Xiao-Wei Zhou, Ya-Nan Tang, Wei-Guang Chen, Li-Jun Pan and Xiao-Yu Kuang
Structures, stabilities and electronic properties of CunNa (n = 1–8) clusters
Comput. Theor. Chem. 1055, 51 (2015) - Yanxing Zhang, Zongxian Yang
Tuning the catalytic activity of Ag-Pd alloy cluster for hydrogen dissociation by controlling the Pd ratio
Comput. Theor. Chem. 1071, 39 (2015) - Jin Zhang, Jun Ren, Huixia Fu, Zijing Ding, Hui LI, Sheng Meng
Two-dimensional silicon-carbon hybrids with a honeycomb lattice: New family for two-dimensional photovoltaic materials
Sci. China. Phys. Mech. 58, 106801 (2015) - Cai Yang, Song Hao Jia, Mao Fen Ma, Shuai Zhang , Cheng Lu , Gen Quan Li
A density functional study of small sized silver-doped silicon clusters: Ag2Sin (n = 1-13)
Eur. Phys. J. D 69, 244 (2015) - Shao-feng Wang and Xiao-jun Wu
First-Principles Study on Electronic and Optical Properties of Graphene-Like Boron Phosphide Sheets
Chin. J. Chem. Phys. 28, 588 (2015) - Jinghe Wu, changxin Liu, Ping Wang, Shuai Zhang, Gui Yang, Cheng Lu
Structures, Stabilities, and Electronic Properties of Small-Sized Zr2Sin (n=1–11) Clusters: A Density Functional Study
Zeitschrift für Naturforschung A 70, 805 (2015) - Lei Li, Pengfei Li, Ning Lu, Jun Dai and Xiaocheng Zeng
Simulation Evidence of Hexagonal-to-Tetragonal ZnSe Structure Transition: A Monolayer Material with a Wide-Range Tunable Direct Bandgap
Adv. Sci. 2, 1500290 (2015) - Pu Chun-Ying, Wang Li, Lü Lin-Xia, Yu Rong-Mei, He Chao-Zheng, Lu Zhi-Wen, Zhou Da-Wei
Pressure-induced structural transition and thermodynamic properties of NbSi2 from first-principles calculations
Acta Physica Sinica. 64, 087103(2015) - Yu-Xin Zhao
Electronic Structure, Phase Transition, and Elastic Properties of ScC under High Pressure
J Korean Phys. Soc 67, 2070 (2015)
2014
- Li Zhu, Hanyu Liu, Chris J. Pickard, Guangtian Zou and Yanming Ma
Reactions of xenon with iron and nickel are predicted in the Earth's inner core
Nature Chem. 6, 644 (2014) - Jorge Botana and Mao-Sheng Miao
Pressure-stabilized lithium caesides with caesium anions beyond the −1 state
Nature Commun. 5, 4861 (2014) - Shaohua Lu, Yanchao Wang, Hanyu Liu, Mao-sheng Miao and Yanming Ma
Self-assembled ultrathin nanotubes on diamond (100) surface
Nature Commun. 5, 3666 (2014) - Wei Luo, Yanming Ma, Xingao Gong, and Hongjun Xiang
Prediction of Silicon-Based Layered Structures for Optoelectronic Applications
J. Am. Chem. Soc. 136, 15992 (2014) - Qianqian Wang, Bo Xu, Jian Sun, Hanyu Liu, Zhisheng Zhao, Dongli Yu, Changzeng Fan, and Julong He
Direct Band Gap Silicon Allotropes
J. Am. Chem. Soc. 136, 9826 (2014) - Xin Zhong, Yanchao Wang, Feng Peng, Hanyu Liu, Hui Wang, and Yanming Ma
Pressure stabilization of the long-missing bare C6 hexagonal rings in the Binary Sesquicarbides
Chem. Sci. 5, 3936 (2014) - Guochun Yang, Yanchao Wang, and Yanming Ma
A Stable, Magnetic, and Metallic Li3O4 Compound as a Discharge Product in a Li–Air Battery
J. Phys. Chem. Lett. 5, 2516 (2014) - Yafei Li, Yunlong Liao and Zhongfang Chen
Be2C Monolayer with Quasi-Planar Hexacoordinate Carbons: A Global Minimum Structure
Angew. Chem. Int. Edit. 53, 7248 (2014) - Bing Huang, Hui-Xiong Deng, Hoonkyung Lee, Mina Yoon, Bobby G. Sumpter, Feng Liu, Sean C. Smith, and Su-Huai Wei
Exceptional Optoelectronic Properties of Hydrogenated Bilayer Silicene
Phys. Rev. X 4, 021029 (2014) - Bin Li, Guiqin Huang, Jian Sun and Zhongwen Xing
Novel structural phases and superconductivity of iridium telluride under high pressures
Sci. Rep. 4, 6433 (2014) - Shunhong Zhang, Yawei Li, Tianshan Zhao and Qian Wang
Robust ferromagnetism in monolayer chromium nitride
Sci. Rep. 4, 5241 (2014) - Jun Dai, Xiaojun Wu, Jinlong Yang, and Xiao Cheng Zeng
AlxC Monolayer Sheets: Two-Dimensional Networks with Planar Tetracoordinate Carbon and Potential Applications as Donor Materials in Solar Cell
J. Phys. Chem. Lett. 5, 2058 (2014) - Jun Dai, Xiaojun Wu, Jinlong Yang, and Xiao Cheng Zeng
Porous Boron Nitride with Tunable Pore Size
J. Phys. Chem. Lett. 5, 393 (2014) - Jian Lv, Yanchao Wang, Li Zhu and Yanming Ma
B38: An All-boron Fullerene Analogue
Nanoscale 6, 11692 (2014) - Pengfei Li , Rulong Zhou and Xiao Cheng Zeng
The search for the most stable structures of silicon–carbon monolayer compounds
Nanoscale 6, 11685 (2014) - Yafei Li, Yunlong Liao, Paul von Ragué Schleyer and Zhongfang Chen
Al2C monolayer: the planar tetracoordinate carbon global minimum
Nanoscale 6, 10784 (2014) - Li-chun Xu, Ruzhi Wang, Mao-Sheng Miao, Xiao-Lin Wei, Yuan-Ping Chen, Hui Yan, Woon-Ming Lau, Limin Liu and Yanming Ma
Two Dimensional Dirac Carbon Allotropes from Graphene
Nanoscale 6, 1113 (2014) - Guoying Gao, N. W. Ashcroft, Maosheng Miao and Roald Hoffmann
Novel Si Networks in the Ca/Si Phase Diagram under Pressure
J. Phys. Chem. C 118, 25167 (2014) - Changbo Chen, Ying Xu, Xiuping Sun, Sihang Wang and Fubo Tian
The stability, electronic properties, and hardness of SiN2 under high pressure
Phys. Chem. Chem. Phys. 4, 55023 (2014) - Shubo Wei, Chunye Zhu, Qian Li, Yuanyuan Zhou, Quan Li and Yanming Ma
High-Pressure Phase Transition of Cesium Chloride and Cesium Bromide
Phys. Chem. Chem. Phys. 16 17924 (2014) - Meng Hu, Yu Shu, Lin Cui, Bo Xu, Dongli Yu and Julong He
Theoretical two-atom thick semiconducting carbon sheet
Phys. Chem. Chem. Phys. 16 18118 (2014) - Qianqian Wang, Qian Zhang, Meng Hu, Mengdong Ma,Bo Xu and Julong He
A semiconductive superhard FeB4 phase from first-principles calculations
Phys. Chem. Chem. Phys. 16 22008 (2014) - Jian Zhou, Qiang Sun, Qian Wang, and Puru Jena
Tailoring Li adsorption on graphene
Phys. Rev. B 90, 205427 (2014) - Xiaoli Wang, Jianfu Li, Hongyang Zhu, Li Chen and Haiqing Lin
Polymerization of nitrogen in cesium azide under modest pressure
J. Chem. Phys. 141, 044717 (2014) - Zhen-Long Lv, Kai Xu, Yan Cheng, Xiang-Rong Chen and Ling-Cang Cai
Ab initio investigation of the lower energy candidate structures for (H2O)5+ water cluster
J. Chem. Phys. 141, 054309 (2014) - Chun-Sheng Liu, Xiaojuan, Xiangfu Wang, Xiaohong Yan and Zhi Zeng
Quantum-size effect on the electronic and optical properties of hybrid TiO2/Au clusters
J. Chem. Phys. 141, 054301 (2014) - Ziwei Wang, Yansun Yao, Li Zhu, Hanyu Liu, Toshiaki Iitaka, Hui Wang and Yanming Ma
Metallization and superconductivity of BeH2 under high pressure
J. Chem. Phys. 140, 124707 (2014) - De Yu Wang, Qian Yan, Bing Wang, Yuan Xu Wang, Jueming Yang and Gui Yang
Predicted boron-carbide compounds: A first-principles study
J. Chem. Phys. 140, 224704 (2014) - Hui Wang, K. A. LeBlanc, Bo Gao and Yansun Yao
Thermodynamic ground state of MgB6 predicted from first principles structure search methods
J. Chem. Phys. 140, 044710 (2014) - Yinwei Li, Jian Hao, Hanyu Liu, Yanling Li, and Yanming Ma
The metallization and superconductivity of dense hydrogen sulfide
J. Chem. Phys. 140, 174712 (2014) - Xin Tan, Fengyu Li, and Zhongfang Chen
Metallic BSi3 Silicene and Its One-Dimensional Derivatives: Unusual Nanomaterials with Planar Aromatic D6h Six-Membered Silicon Rings
J. Phys. Chem. C 118, 15825 (2014) - Chunye Zhu, Qian Li, Yuanyuan Zhou, Miao Zhang, Shoutao Zhang and Quan Li
Exploring High-Pressure Structures of N2CO
J. Phys. Chem. C 118, 27252 (2014) - Yi Ding and Yanli Wang
Geometric and Electronic Structures of Two-dimensional SiC3 Compound
J. Phys. Chem. C 118, 4509 (2014) - Hui Wang, Yansun Yao, Yanling Si, Zhijian Wu, and G. Vaitheeswaran
Hidden Thermodynamic Ground State of Calcium Diazenide
J. Phys. Chem. C 118, 650 (2014) - Meiguang Zhang, Qun Wei, Haiyan Yan, Yaru Zhao, and Hui Wang
A Novel Superhard Tetragonal Carbon Mononitride
J. Phys. Chem. C 118, 3202 (2014) - Hong Jiang, Wei Wang, Chao Zhang, Xue-Ning Hu, Guo-Hua Zhong, Xiao-Qing Lu and Yue-Hua Su
Phase transitions of actinium dihydride: Pressure-induced charge transfer driving effect
Int. J. Hydrogen. Energy 39, 15827 (2014) - Ainhoa Suarez-Alcubilla, Idoia G Gurtubay and Aitor Bergara
Structural characterization of slightly boron-deficient LiB, LiB0.9 and LiB0.8, under pressure
J. Phys.: Condens. Matter 26 475402 (2014) - Meng Hu, Xiao Dong, Yilong Pan, Bo Xu, Dongli Yu and Julong He
A metallic carbon consisting of helical carbon triangle chains
J. Phys.: Condens. Matter 26, 235402 (2014) - Bo Xiao, Xuefang Yu, Hong Hu, Yihong Ding
Beryllium decorated armchair boron nitride nanoribbon: A new planar tetracoordinate nitride containing system with enhanced conductivity
Chem. Phys. Lett. 608, 277 (2014) - Xu Ying, Chen Changbo, Sun Xiuping
First-principles study of high-pressure crystal structures and superconductivity of Li3Be alloy
Comp. Mater. Sci. 88, 45 (2014) - Wenwen Cui, Jingming Shi, Hanyu Liu, Cheng Lu, Hui Wang
Novel High-pressure Crystal Structures of Boron Trifluoride
J. Phys. Chem. Solids. 75, 1094 (2014) - Jianfeng Jia, Xiaorong Li, Yanan Li, Lijuan Ma, Hai-Shun Wu
Density functional theory investigation on the structure and stability of Sc2Bn (n = 1–10) clusters
Comput. Theor. Chem. 1027, 128 (2014) - Zhongli Liu, Lingcang Cai and Xiulu Zhang
Novel high pressure structures and superconductivity of niobium disulfide
J. Alloy. Compd. 610, 472 (2014) - Yuehui Wang, Yachun Wang, Tiankai Yao, Hui Li, Lailei Wu, Meng Yang, Jingwu Zhang, Huiyang Gou
Metallization and softening of B6O at high pressure
J. Alloy. Compd. 600, 71 (2014) - Gui Yang, Bao Feng Chen
Predicted a Novel High-Pressure Superhard Boron Nitride Phase
J. Alloy Compd. 598, 54 (2014) - Zhiguo Zhang, Hanyu Liu and Miao Zhang
Density functional theory study of neutral and singly-charged (NaBH4)n (n = 1–6) nanoclusters
Chem. Phys. 443, 45 (2014) - Yongpeng Yang, Xiangming Wu, Chuan Liu, Shiping Huang
Superhard sp3 carbon allotrope: Ab initio calculations
EPL 108, 46006 (2014) - Ainhoa Suarez-Alcubilla, Idoia G. Gurtubay and Aitor Bergara
High pressure phases of different tetraboranes
High Pressure Res. 34, 59 (2014) - Yan Qian, Haiping Wua, Erjun Kan, Ruifeng Lu, Weishi Tan, Kaiming Deng
A theoretical study on the structural and physical properties of the ground-state CaC
Solid State Commun. 203, 10 (2014) - Jing He Wu and Gui Yang
Phase stability and physical properties of technetium borides: A first-principles study
Comput. Mater. Sci. 82, 86 (2014) - Chen Yuan-Zheng, Zhou Mi, Sun Mei-Jiao, Li Zuo-Wei, Sun Cheng-Lin
High-pressure-activated carbon tetrachloride decomposition
Chin. Phys. B 23, 023302 (2014) - Pu Chun-Ying, Zhou Da-Wei, Bao Dai-Xiao, Lu Cheng, Jin Xi-Lian, Su Tai-Chao, Zhang Fei-Wu
Elastic and thermodynamic properties of vanadium nitride under pressure and effect of metallic bonding on its hardness
Chin. Phys. B 23, 026201 (2014) - Dongxu Li, Jiancheng Shi, Mengling Lai, Rongkai Li, Dongli Yu
First-principle calculations on the structural and electronic properties of hard C11N4
Physica B: Condens Matter 449, 90 (2014) - Cai Cheng, Zhen-Long Lv, Yan Cheng, Xiang-Rong Chen, Ling-Cang Cai
A possible superhard orthorhombic carbon
Diam. Relat. Mater. 43, 49 (2014)
2013
- Mao-sheng Miao
Caesium in high oxidation states and as a p-block element
Nature Chem. 5, 846 (2013) - S. F. Li, X. J. Zhao, X. S. Xu, Y. F. Gao, and Zhenyu Zhang
Stacking Principle and Magic Sizes of Transition Metal Nanoclusters Based on Generalized Wulff Construction
Phys. Rev. Lett. 111, 115501 (2013) - Quan Li, Dan Zhou, Weitao Zheng, Yanming Ma, and Changfeng Chen
Global structural optimization of tungsten borides
Phys. Rev. Lett. 110, 136403 (2013) - Cheng Lu, Maosheng Miao, and Yanming Ma
Structural Evolution of Carbon Dioxide under High Pressure
J. Am. Chem. Soc. 135, 14167 (2013) - Guoying Gao, N. W. Ashcroft and Roald Hoffmann
The Unusual and the Expected in the Si/C Phase Diagram
J. Am. Chem. Soc. 135, 11651 (2013) - Liu-Jiang Zhou, Yong-Fan Zhang, and Li-Ming Wu
SiC2 Siligraphene and Nanotubes: Novel Donor Materials in Excitonic Solar Cells
Nano Lett. 13, 5431 (2013) - Jun Dai, Xiaojun Wu, Jinlong Yang, and Xiao Cheng Zeng
Unusual Metallic Microporous Boron Nitride Networks
J. Phys. Chem. Lett. 4, 3484 (2013) - Jun Dai, Yu Zhao, Xiaojun Wu, Jinlong Yang, and Xiao Cheng Zeng
Exploration of Structures of Two-Dimensional Boron–Silicon Compounds with sp2 Silicon
J. Phys. Chem. Lett. 4, 561 (2013) - Guoying Gao, Roald Hoffmann, N. W. Ashcroft, Hanyu Liu, Aitor Bergara, and Yanming Ma
Theoretical study of the ground-state structures and properties of niobium hydrides under pressure
Phys. Rev. B 88, 184104 (2013) - Thomas Scheler, Feng Peng, Christophe L. Guillaume, Ross T. Howie, Yanming Ma, and Eugene Gregoryanz
Nanocrystalline tungsten hydrides at high pressures
Phys. Rev. B 87, 184117 (2013) - Hong X. Song, Lei Liu, Hua Y. Geng, and Q. Wu
First-principle study on structural and electronic properties of CeO2 and ThO2 under high pressures
Phys. Rev. B 87, 184103 (2013) - Xinxin Zhang, Yanchao Wang, Jian Lv, Chunye Zhu, Qian Li, Miao Zhang, Quan Li and Yanming Ma
First-principles structural design of superhard materials
J. Chem. Phys. 138, 114101 (2013) - Xiaoli Wang, Jianfu Li, Jorge Botana, Meiguang Zhang, Hongyang Zhu, Li Chen, Hongmei Liu, Tian Cui and Maosheng Miao
Polymerization of nitrogen in lithium azide
J. Chem. Phys. 139, 164710 (2013) - Lin Cui, Qianqian Wang, Bo Xu, Dongli Yu, Zhongyuan Liu, Yongjun Tian, and Julong He
Prediction of Novel SiCN Compounds: First-Principles Calculations
J. Phys. Chem. C 117, 21943 (2013) - Chen Yuanzheng, Feng Peng, Yan Yan, Wang Ziwei, Chenglin Sun, and Yanming Ma
Exploring High Pressure Lithium Beryllium Hydrides: A New Chemical Perspective
J. Phys. Chem. C 117, 13879 (2013) - Guangtao Liu, Li Zhu, Yanmei Ma, Chuanlong Lin, Jing Liu, and Yanming Ma
Stabilization of 9/10-Fold Structure in Bismuth Selenide at High Pressures
J. Phys. Chem. C 117, 10045 (2013) - Yexin Feng, Xiaolong Yao, Mei Wang, Zhenpeng Hu, Xiaoguang Luo, Hui-Tian Wang, and Lixin Zhang
The atomic structures of carbon nitride sheets for cathode oxygen reduction catalysis
J. Chem. Phys. 138, 164706 (2013) - Maosheng Miao, Jakoah Brgoch, Aditi Krishnapriyan, Abby Goldman, Joshua A. Kurzman, and Ram Seshadri
On the Stereochemical Inertness of the Auride Lone Pair: Ab Initio Studies of AAu (A = K, Rb, Cs)
Inorg. Chem. 52, 8183 (2013) - Xinyu Zhang, Jiaqian Qin, Xiaowei Sun, Yanan Xue, Mingzhen Ma and Riping Liu
First-principles structural design of superhard material of ZrB4
Phys. Chem. Chem. Phys. 15, 20894 (2013) - Miao Zhang, Hanyu Liu, Yonghui Du, Xinxin Zhang, Yanchao Wang and Quan Li
Orthorhombic C32: a novel superhard sp3 carbon allotrope
Phys. Chem. Chem. Phys. 15, 14120 (2013) - Bing Wang, De Yu Wang, Zhenxiang Cheng, Xiaolin Wang, Yuan Xu Wang
Phase Stability and Elastic Properties of Chromium Borides with Various Stoichiometries
ChemPhysChem 14, 1245 (2013) - Dan Zhou, Quan Li, Yanming Ma, Qiliang Cui, and Changfeng Chen
Unraveling Convoluted Structural Transitions in SnTe at High Pressure
J. Phys. Chem. C 117, 5352 (2013) - Yuanzheng Chen, Xiaoxiang Xi, Wai-Leung Yim, Feng Peng, Yanchao Wang, Hui Wang, Yanming Ma, Guangtao Liu, Chenglin Sun, Chunli Ma, Zhiqiang Chen, and H. Berger
High-Pressure Phase Transitions and Structures of Topological Insulator BiTeI
J. Phys. Chem. C 117, 25677 (2013) - Meiguang Zhang, Haiyan Yan, Qun Wei, and Hui Wang
Exploration on pressure-induced phase transition of cerium mononitride from first-principles calculations
Appl. Phys. Lett. 102, 231901 (2013) - Yachun Wang, Tiankai Yao, Limin Wang, Jinlei Yao, Hui Li, Jingwu Zhang and Huiyang Gou
Structural and Relative Stabilities, Electronic Properties and Possible Reactive Routing of Osmium and Ruthenium Borides from First-principles Calculations
Dalton Trans. 42, 7041 (2013) - Yachun Wang, Tiankai Yao, Jinlei Yao, Jingwu Zhang and Huiyang Gou
Does the real ReN2 with MoS2 structure?
Phys. Chem. Chem. Phys. 15, 183 (2013) - Xiaoli Wang and Jianfu Li
The new phase of HgF2 at high pressure
Europhys. Lett. 102, 36002 (2013) - Guoying Gao, Aitor Bergara, Guangtao Liu, and Yanming Ma
Pressure Induced Phase Transitions in TiH2
J. Appl. Phys. 113, 103512 (2013) - Haiyan Yan, Chunsheng Dou, Meiguang Zhang, and Hui Wang
Hexagonal high-pressure phase of tantalum mononitride predicted from first principles
J. Appl. Phys. 113, 083502 (2013) - Bing Wang, De Yu Wang, Yuan Xu Wang
A new hard phase of ReB4 predicted from first principles
J. Alloy Compd. 573, 20 (2013) - Yufeng Zhang and Lei Wang
Prediction of a Superhard Material: B4C4
J. Phys. Soc. Jpn. 82, 073702 (2013) - Meiguang Zhang, Haiyan Yan, Qun Wei, Hui Wang
Universal ground state hexagonal phases and mechanical properties of stoichiometric transition metal tetraborides: TMB4 (TM = W, Tc, and Re)
Comp. Mater. Sci. 68, 371 (2013) - Jianfu Li, Xiaoli Wang, Ning Xu, Daoyong Li, Dongchao Wang and Li Chen
Pressure-induced polymerization of nitrogen in potassium azides
Europhys. Lett. 104, 16005 (2013) - Meiguang Zhang, Haiyan Yan, Qun Wei, Hui Wang and Zhijian Wu
Novel high-pressure phase with pseudo-benzene "N6" molecule of LiN3
Europhys. Lett. 101, 26004 (2013) - Meiguang Zhang, Ketao Yin, Xinxin Zhang, Hui Wang, Quan Li, Zhijian Wu
Structural and electronic properties of sodium azide at high pressure: A first principles study
Solid State Commun. 161, 13 (2013) - Xiao-Lin Wei, Li-Chun Xu, Yuan-Ping Chen, Li-Min Liu
Structural and electronic properties of BaCrO4 at high-pressures
Solid State Commun. 155, 45 (2013) - Yan Qian, Haiping Wu, Yuzhen Liu, Jian Lu, Ruifeng Lu, Weishi Tan, Kaiming Deng, Chuanyun Xiao, Gang Lu
Tuning the physical properties of antiferromagnetic perovskite oxide NiCrO3 by high-pressure from density-functional calculations
Solid State Commun. 170, 24 (2013) - Bing Wang, Guang Biao Zhang, Yuan Xu Wang
Predicted crystal structures of molybdenum under high pressure
J. Alloy Compd. 556, 116 (2013) - Gang-Tai Zhang, Ting-Ting Bai, Ya-Ru Zhao and Cheng Lu
Ground-state structure determination and mechanical properties of palladium seminitride
Chinese Phys. B 22, 116104 (2013)
2012
- Xiaoli Wang, Yanchao Wang, Maosheng Miao, Xin Zhong, Jian Lv, Tian Cui, Jianfu Li, Li Chen, Chris J. Pickard, and Yanming Ma
Cagelike Diamondoid Nitrogen at High Pressures
Phys. Rev. Lett. 109, 175502 (2012) - Feng Peng, Maosheng Miao, Hui Wang, Quan Li, and Yanming Ma
Predicted lithium-boron compounds under high pressure
J. Am. Chem. Soc. 134, 18699 (2012) - Xiaojun Wu, Jun Dai, Yu Zhao, Zhiwen Zhuo, Jinlong Yang, and Xiao Cheng Zeng
Two-Dimensional Boron Monolayer Sheets
ACS Nano 6, 7443 (2012) - Zhisheng Zhao, Fei Tian, Xiao Dong, Quan Li, Qianqian Wang, Hui Wang, Xin Zhong, Bo Xu, Dongli Yu, Julong He, Hui-Tian Wang, Yanming Ma, and Yongjun Tian
Tetragonal Allotrope of Group 14 Elements
J. Am. Chem. Soc. 134, 12362 (2012) - Hui Wang, John S. Tse, Kaori Tanaka, Toshiaki Iitaka, and Yanming Ma
Superconductive sodalite-like clathrate calcium hydride at high pressures
Proc. Natl. Acad. Sci. USA 109, 6463 (2012) - Li Zhu, Ziwei Wang, Yanchao Wang, Guangtian Zou, Ho-kwang Mao, and Yanming Ma
Spiral chain O4 form of dense oxygen
Proc. Natl. Acad. Sci. USA 109, 751 (2012) - Andreas Hermann, Ainhoa Suarez-Alcubilla, Idoia G. Gurtubay, Li-Ming Yang, Aitor Bergara, N. W. Ashcroft, and Roald Hoffmann
LiB and its boron-deficient variants under pressure
Phys. Rev. B 86, 144110 (2012) - Xiao Yu, Lanlan Li, Xue-Wen Xu, and Cheng-Chun Tang
Prediction of Two-Dimensional Boron Sheets by Particle Swarm Optimization Algorithm
J. Phys. Chem. C 116, 20075 (2012) - Quan Li, Hanyu Liu, Dan Zhou, Weitao Zheng, Zhijian Wu and Yanming Ma
A novel low compressible and superhard carbon nitride: Body-centered tetragonal CN2
Phys. Chem. Chem. Phys. 14, 13081 (2012) - Xiaoli Wang
Polymorphic phases of sp3-hybridized superhard CN
J. Chem. Phys. 137, 184506 (2012) - Peifang Li, Guoying Gao, and Yanming Ma
Modulated structure and molecular dissociation of solid chlorine at high pressures
J. Chem. Phys. 137, 064502 (2012) - Hanyu Liu, Hui Wang, and Yanming Ma
Quasi-Molecular and Atomic Phases of Dense Solid Hydrogen
J. Phys. Chem. C 116, 9221 (2012) - Hua Y. Geng, Hong X. Song, J. F. Li, Q. Wu
High-pressure behavior of dense hydrogen up to 3.5 TPa from density functional theory calculations
J. Appl. Phys. 111, 063510 (2012) - Haiping Wu, Ruifeng Lu, Weishi Tan, Chuanyun Xiao, Kaiming Deng, Yan Qian
S doping effect on the properties of double perovskite La2FeMoO6
Appl. Phys. Lett. 100, 132404 (2012) - H. J. Xiang, B. Huang, Z. Y. Li, S.-H. Wei, J. L. Yang, and X. G. Gong
Ordered Semiconducting Nitrogen-Graphene Alloys
Phys. Rev. X 2, 011003 (2012) - Hong X. Song, Hua Y. Geng, and Q. Wu
Pressure-induced group-subgroup phase transitions and post-cotunnite phases in actinide dioxides
Phys. Rev. B 85, 064110 (2012) - Xinxin Zhang , Yanchao Wang and Yanming Ma
High pressure structures of '111' type iron-based superconductors predicted from first-principles
Phys. Chem. Chem. Phys. 14, 15029 (2012) - Meiguang Zhang, Haiyan Yan, Gangtai Zhang, Hui Wang
Ultra-incompressible Orthorhombic Phase of Osmium Tetraboride (OsB4) Predicted from First Principles
J. Phys. Chem. C 116, 4293 (2012) - De Yu Wang, Bing Wang, and Yuan Xu Wang
New Crystal Structures of IrB and IrB2: First-Principles Calculations
J. Phys. Chem. C 116, 21961 (2012) - Xiaoguang Luo, Li-Min Liu, Zhenpeng Hu, Weihua Wang, Wen-Xiong Song, Feifei Li, Shi-jin Zhao, Hui Liu, Hui-Tian Wang, and Yongjun Tian
2D Superlattice: Modulation of Band Gaps in Graphene-Based Monolayer Carbon Superlattices
J. Phys. Chem. Lett. 3, 3373 (2012) - Yunlong Liao, Clara Leticia Cruz, Paul von Ragué Schleyer and Zhongfang Chen
Many M©Bn boron wheels are local, but not global minima
Phys. Chem. Chem. Phys. 14, 14898 (2012) - Meng Hu, Fei Tian, Zhisheng Zhao, Quan Huang, Bo Xu, Li-Min Wang, Hui-Tian Wang, Yongjun Tian, and Julong He
Exotic Cubic Carbon Allotropes
J. Phys. Chem. C 116, 24233 (2012) - Guoying Gao, Hui Wang, Li Zhu, and Yanming Ma
Pressure-Induced Formation of Noble Metal Hydrides
J. Phys. Chem. C 116, 1995 (2012) - Xin Chen and Yanming Ma
High-Pressure Structures and Metallization of Sodium Chloride
Europhys. Lett. 100, 26005 (2012) - Yinwei Li, Jian Hao, Ying Xu
Predicting hard metallic osmium–carbon compounds under high pressure
Phys. Lett. A 376, 3575 (2011) - Daisuke Nishio-Hamane, Meiguang Zhang, Takehiko Yagi, and Yanming Ma
High-pressure and high-temperature phase transitions in FeTiO3 and a new dense FeTi3O7 structure
Am. Mineral. 97, 568 (2012) - Yan Qian, Haiping Wu, Ruifeng Lu, Weishi Tan, Chuanyun Xiao, and Kaiming Deng
Effect of high-pressure on the electronic and magnetic properties in double perovskite oxide Sr2FeMoO6
J. Appl. Phys. 112, 103712 (2012) - Meiguang Zhang, Haiyan Yan, Qun Wei, and Hui Wang
Pressure-induced phase transition and mechanical properties of molybdenum diboride: First principles calculations
J. Appl. Phys. 112, 013522 (2012) - Fei Tian, Xiao Dong, Zhisheng Zhao, Julong He, Hui-Tian Wang
Superhard F-carbon predicted by ab initio particle-swarm optimization methodology
J. Phys.: Condens. Matter 24, 165504 (2012) - Yanmei Ma, Guangtao Liu, Pinwen Zhu, Hui Wang, Xin Wang, Qiliang Cui, Jing Liu, and Yanming Ma
Determinations of the high-pressure crystal structures of Sb2Te3
J. Phys.: Condens. Matter 24, 475403 (2012) - Quan Li, Dan Zhou, Hui Wang, Wanjin Chen, Baojia Wu, Zhijian Wu and Weitao Zheng
Crystal and electronic structures of superhard B2CN : An ab initio study
Solid State Commun. 152, 71 (2012) - Haiping Wu, Ruifeng Lu, Weishi Tan, Chuanyun Xiao, Kaiming Deng, Yan Qian
Theoretical search for half-metallic material: YMnS3
Solid State Commun. 152, 288 (2012) - Meiguang Zhang, Haiyan Yan, Gangtai Zhang, Qun Wei, Hui Wang
Tetragonal high-pressure phase of InI predicted from first principles
Physica B 407, 398 (2012) - Huan-Huan Liu, Yan-Hui Liu
High-pressure structures of InBi predicted by particle swarm optimization algorithm
Chinese Phys. B 21, 026102 (2012) - Meiguang Zhang, Haiyan Yan, Gangtai Zhang and Hui Wang
The ground-state structure and physical properties of RuC: first-principles calculations
Chinese Phys. B 21, 76103 (2012)
2011
- Yanchao Wang, Hanyu Liu, Jian Lv, Li Zhu, Hui Wang and Yanming Ma
High pressure partially ionic phase of water ice
Nature Commun. 2, 563 (2011) - Zhisheng Zhao, Bo Xu, Xiang-Feng Zhou, Li-Min Wang, Bin Wen, Julong He, Zhongyuan Liu, Hui-Tian Wang, and Yongjun Tian
Novel Superhard Carbon: C-Centered Orthorhombic C8
Phys. Rev. Lett. 107, 215502 (2011) - Li Zhu, Hui Wang, Yanchao Wang, Jian Lv, Yanmei Ma, Qiliang Cui, Yanming Ma and Guangtian Zou
Substitutional Alloy of Bi and Te at High Pressure
Phys. Rev. Lett. 106, 145501 (2011) - Jian Lv, Yanchao Wang, Li Zhu, and Yanming Ma
Predicted novel high-pressure phases of lithium
Phys. Rev. Lett. 106, 015503 (2011) - Xinyu Luo, Jihui Yang, Hanyu Liu, Xiaojun Wu, Yanchao Wang, Yanming Ma, Su-Huai Wei, Xingao Gong, and Hongjun Xiang
Predicting Two-Dimensional Boron-Carbon Compounds by the Global Optimization Method
J. Am. Chem. Soc. 133, 16285 (2011) - Zhisheng Zhao, Bo Xu, Li-Min Wang, Xiang-Feng Zhou, Julong He, Zhongyuan Liu, Hui-Tian Wang, Yongjun Tian
Three Dimensional Carbon-Nanotube Polymers
ACS Nano 5, 7226 (2011) - Guoying Gao, Hui Wang, Aitor Bergara, Yinwei Li, Guangtao Liu, and Yanming Ma
Metallic and superconducting gallane under high pressure
Phys. Rev. B 84, 064118 (2011) - Qianqian Wang, Zhisheng Zhao, Lifang Xu, Li-Min Wang, Dongli Yu, Yongjun Tian, Julong He
Novel High-Pressure Phase of RhB: First-Principles Calculations
J. Phys. Chem. C 115, 19910 (2011) - Zhisheng Zhao, Xiang-Feng Zhou, Li-Min Wang, Bo Xu, Julong He, Zhongyuan Liu, Hui-Tian Wang, Yongjun Tian
Universal Phase Transitions of B1-Structured Stoichiometric Transition Metal Carbides
Inorg. Chem. 50, 9266 (2011) - Hanyu Liu, Quan Li, Li Zhu, Yanming Ma
Superhard and superconductive polymorphs of diamond-like BC3
Phys. Lett. A 375, 771 (2011) - Lifang Xu, Zhisheng Zhao, Qianqian Wang, Li-Min Wang, Bo Xu, Julong He, Yongjun Tian
Prediction of a superconductive superhard material: Diamond-like BC7
J. Appl. Phys. 110, 013501 (2011) - Yinwei Li, Quan Li, Yanming Ma
B2CO: A potential superhard material in the B-C-O system
Europhys. Lett. 95, 66006 (2011) - Hanyu Liu, Quan Li, Li Zhu, Yanming Ma
Superhard polymorphs of diamond-like BC7
Solid State Commun. 115, 716 (2011) - Guangtao Liu, Hui Wang, Yanmei Ma, Yanming Ma
Phase transition of cadmium fluoride under high pressure
Solid State Commun. 151, 1899 (2011)
2010
- Peifang Li, Guoying Gao, Yanchao Wang, and Yanming Ma
Crystal Structures and Exotic Behavior of Magnesium under Pressure
J. Phys. Chem. C 114, 21745 (2010)
