| Predicting stable crystalline compounds using chemical similarity HC Wang, S Botti, MAL Marques npj Computational Materials 7 (1), 12, 2021 | 77 | 2021 |
| First-principles study of structural stability and elastic properties of MgPd3 and its hydride DH Wu, HC Wang, LT Wei, RK Pan, BY Tang Journal of Magnesium and Alloys 2 (2), 165-174, 2014 | 77 | 2014 |
| Advanced Raman spectroscopy of Cs2AgBiBr6 double perovskites and identification of Cs3Bi2Br9 secondary phases P Pistor, M Meyns, M Guc, HC Wang, MAL Marques, X Alcobé, A Cabot, ... Scripta Materialia 184, 24-29, 2020 | 62 | 2020 |
| Double perovskites as p-type conducting transparent semiconductors: a high-throughput search HC Wang, P Pistor, MAL Marques, S Botti Journal of Materials Chemistry A 7 (24), 14705-14711, 2019 | 57 | 2019 |
| Machine‐Learning‐Assisted Determination of the Global Zero‐Temperature Phase Diagram of Materials J Schmidt, N Hoffmann, HC Wang, P Borlido, PJMA Carriço, ... Advanced Materials 35 (22), 2210788, 2023 | 43 | 2023 |
| A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals J Schmidt, HC Wang, TFT Cerqueira, S Botti, MAL Marques Scientific Data 9 (1), 64, 2022 | 29 | 2022 |
| First-Principles Investigation of Dehydrogenation on Cu-Doped MgH2 (001) and (110) Surfaces HC Wang, DH Wu, LT Wei, BY Tang The Journal of Physical Chemistry C 118 (25), 13607-13616, 2014 | 29 | 2014 |
| A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites HC Wang, J Schmidt, S Botti, MAL Marques Journal of Materials Chemistry A 9 (13), 8501-8513, 2021 | 27 | 2021 |
| Thermal properties and thermoelasticity of L12 ordered Al3RE (RE= Er, Tm, Yb, Lu) phases: a first-principles study RK Pan, HC Wang, TT Shi, X Tian, BY Tang Materials & Design 102, 100-105, 2016 | 22 | 2016 |
| First-principles study of point defects in C14 MgZn2 Laves phase L Shao, TT Shi, J Zheng, HC Wang, XZ Pan, BY Tang Journal of Alloys and Compounds 654, 475-481, 2016 | 22 | 2016 |
| Atomic diffusion mediated by vacancy defects in pure and transition element (TM)-doped (TM= Ti, Y, Zr or Hf) L12 Al3Sc TT Shi, JN Wang, YP Wang, HC Wang, BY Tang Materials & Design 108, 529-537, 2016 | 18 | 2016 |
| Effects of single-and co-substitution of Ti on dehydrogenation of Mg2NiH4: A first-principles study LT Wei, XZ Pan, DH Wu, HC Wang, L Shao, J Zheng, BY Tang Computational Materials Science 103, 45-51, 2015 | 16 | 2015 |
| Large-scale machine-learning-assisted exploration of the whole materials space J Schmidt, N Hoffmann, HC Wang, P Borlido, PJMA Carriço, ... arXiv preprint arXiv:2210.00579, 2022 | 13 | 2022 |
| Possible new metastable Mo2Ga2C and its phase transition under pressure: a density functional prediction HC Wang, JN Wang, XF Shi, YP Wang, BY Tang Journal of Materials Science 51, 8452-8460, 2016 | 13 | 2016 |
| Structure, Magnetism, and Thermal Stability of La2NiO2.5F3: A Ruddlesden–Popper Oxyfluoride Crystallizing in Space Group P42/nnm J Jacobs, MAL Marques, HC Wang, E Dieterich, SG Ebbinghaus Inorganic Chemistry 60 (17), 13646-13657, 2021 | 11 | 2021 |
| Main reinforcement effects of precipitation phase Mg2Cu3Si, Mg2Si and MgCu2 on Mg-Cu-Si alloys by ab initio investigation XF Shi, HC Wang, PY Tang, BY Tang Physica B: Condensed Matter 521, 339-346, 2017 | 10 | 2017 |
| Temperature dependence of elastic properties of L12-Al3Sc: A first-principles study RK Pan, HC Wang, L Shao, J Zheng, XZ Pan, BY Tang Computational Materials Science 111, 424-429, 2016 | 10 | 2016 |
| Crystal feature and electronic structure of novel mixed alanate LiCa (AlH 4) 3: a density functional theory investigation HC Wang, J Zheng, DH Wu, LT Wei, BY Tang RSC advances 5 (21), 16439-16445, 2015 | 9 | 2015 |
| Symmetry-based computational search for novel binary and ternary 2D materials HC Wang, J Schmidt, MAL Marques, L Wirtz, AH Romero 2D Materials 10 (3), 035007, 2023 | 8 | 2023 |
| Synergic effects of VLi and Ti doping on hydrogen desorption on LiBH4 (010) surface: A first-principles investigation HC Wang, XJ Yao, Y Yang, BY Tang International Journal of Hydrogen Energy 42 (29), 18442-18451, 2017 | 8 | 2017 |
Miguel Alexandre Lopes MarquesRC-FEMS, ICAMS, and Faculty of Mechanical Engineering, Ruhr University Bochum在 rub.de 的电子邮件经过验证
