| Toward the Rational Design of Mid‐Infrared Nonlinear Optical Materials with Targeted Properties via a Multi‐Level Data‐Driven Approach W Cai, A Abudurusuli, C Xie, E Tikhonov, J Li, S Pan, Z Yang Advanced Functional Materials 32 (23), 2200231, 2022 | 95 | 2022 |
| New tungsten borides, their stability and outstanding mechanical properties AG Kvashnin, HA Zakaryan, C Zhao, Y Duan, YA Kvashnina, C Xie, ... The Journal of Physical Chemistry Letters 9 (12), 3470-3477, 2018 | 86 | 2018 |
| Prediction of fluorooxoborates with colossal second harmonic generation (SHG) coefficients and extremely wide band gaps: towards modulating properties by tuning the BO3/BO3F … B Zhang, E Tikhonov, C Xie, Z Yang, S Pan Angewandte Chemie 131 (34), 11852-11856, 2019 | 82 | 2019 |
| The Combination of Structure Prediction and Experiment for the Exploration of Alkali‐Earth Metal‐Contained Chalcopyrite‐Like IR Nonlinear Optical Material P Wang, Y Chu, A Tudi, C Xie, Z Yang, S Pan, J Li Advanced Science 9 (15), 2106120, 2022 | 77 | 2022 |
| Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides Q Zeng, AR Oganov, AO Lyakhov, C Xie, X Zhang, J Zhang, Q Zhu, B Wei, ... Acta Crystallographica Section C: Structural Chemistry 70 (2), 76-84, 2014 | 73 | 2014 |
| Prediction of stable hafnium carbides: Stoichiometries, mechanical properties, and electronic structure Q Zeng, J Peng, AR Oganov, Q Zhu, C Xie, X Zhang, D Dong, L Zhang, ... Physical Review B 88 (21), 214107, 2013 | 72 | 2013 |
| Target‐Driven Design of Deep‐Ultraviolet Nonlinear Optical Materials via Interpretable Machine Learning M Wu, E Tikhonov, A Tudi, I Kruglov, X Hou, C Xie, S Pan, Z Yang Advanced Materials, 2300848, 2023 | 62 | 2023 |
| Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure DW Davies, KT Butler, JM Skelton, C Xie, AR Oganov, A Walsh Chemical science 9 (4), 1022-1030, 2018 | 62 | 2018 |
| Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study C Xie, AR Oganov, D Li, TT Debela, N Liu, D Dong, Q Zeng Physical Chemistry Chemical Physics 18 (17), 12299-12306, 2016 | 61 | 2016 |
| Novel high-pressure calcium carbonates X Yao, C Xie, X Dong, AR Oganov, Q Zeng Physical Review B 98 (1), 014108, 2018 | 50 | 2018 |
| An interlinked prediction-experiment paradigm discovering deep-ultraviolet fluorooxoborates with desired optical nonlinearity and birefringence J Zhang, C Wu, H Shi, C Xie, Z Yang, S Pan Matter, 2023 | 45 | 2023 |
| Design of novel deep-UV nonlinear optical materials with one-dimensional functional module [BO2]∞ chain and fluorine-driven short phase-matching A Tudi, C Xie, S Pan, Z Yang Materials Today Physics 28, 100852, 2022 | 39 | 2022 |
| Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides D Chu, Y Huang, C Xie, E Tikhonov, I Kruglov, G Li, S Pan, Z Yang Angewandte Chemie, 2023 | 36 | 2023 |
| From Phosphate Fluoride to Fluorophosphate: Design of Novel Ultraviolet/Deep-Ultraviolet Nonlinear Optical Materials for BePO3F with Optical Property … M Wu, J Feng, C Xie, A Tudi, D Chu, J Lu, S Pan, Z Yang ACS Applied Materials & Interfaces 14 (34), 39081-39090, 2022 | 27 | 2022 |
| First-principles prediction of ferromagnetism in transition-metal doped monolayer AlN S Wang, Y An, C Xie, H Zhang, Q Zeng Superlattices and Microstructures 122, 171-180, 2018 | 25 | 2018 |
| First-principles study of thermoelectric properties of Mg 2 Si–Mg 2 Pb semiconductor materials T Fan, C Xie, S Wang, AR Oganov, L Cheng RSC advances 8 (31), 17168-17175, 2018 | 25 | 2018 |
| First-principles calculations of the dielectric and vibrational properties of ferroelectric and paraelectric BaAl2O4 C Xie, Q Zeng, D Dong, S Gao, Y Cai, AR Oganov Physics Letters A 378 (26-27), 1867-1870, 2014 | 20 | 2014 |
| From Monofluorophosphates A2PO3F to Difluorophosphates APO2F2 (A = alkali metal): Design of a Potential Deep-Ultraviolet Nonlinear Optical Materials … W Jin, C Xie, X Hou, M Cheng, E Tikhonov, M Wu, S Pan, Z Yang Chemistry of Materials, 2023 | 19 | 2023 |
| Stable and hard hafnium borides: A first-principles study C Xie, Q Zhang, HA Zakaryan, H Wan, N Liu, AG Kvashnin, AR Oganov Journal of Applied Physics 125 (20), 205109, 2019 | 18 | 2019 |
| Rational design of inorganic dielectric materials with expected permittivity C Xie, AR Oganov, D Dong, N Liu, D Li, TT Debela Scientific Reports 5 (1), 16769, 2015 | 17 | 2015 |
