| VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code V Wang, N Xu, JC Liu, G Tang, WT Geng Computer Physics Communications 267, 108033, 2021 | 3742 | 2021 |
| Embrittling and strengthening effects of hydrogen, boron, and phosphorus on a nickel grain boundary WT Geng, AJ Freeman, R Wu, CB Geller, JE Raynolds Physical Review B 60 (10), 7149, 1999 | 230 | 1999 |
| VASPKIT: a pre-and post-processing program for VASP code V Wang, N Xu, JC Liu, G Tang, WT Geng arXiv preprint arXiv:1908.08269, 2019 | 221 | 2019 |
| Influence of alloying additions on grain boundary cohesion of transition metals: First-principles determination and its phenomenological extension WT Geng, AJ Freeman, GB Olson Physical review B 63 (16), 165415, 2001 | 194 | 2001 |
| Coordination and chemical effects on the structural, electronic, and magnetic properties in Mn pnictides A Continenza, S Picozzi, WT Geng, AJ Freeman Physical Review B 64 (8), 085204, 2001 | 192 | 2001 |
| Native point defects in few-layer phosphorene V Wang, Y Kawazoe, WT Geng Physical Review B 91 (4), 045433, 2015 | 149 | 2015 |
| Lattice defects and the mechanical anisotropy of borophene V Wang, WT Geng The Journal of Physical Chemistry C 121 (18), 10224-10232, 2017 | 142 | 2017 |
| Structural, electronic, and magnetic properties of α-and β-MnAs: LDA and GGA investigations YJ Zhao, WT Geng, AJ Freeman, B Delley Physical Review B 65 (11), 113202, 2002 | 136 | 2002 |
| Effect of Mo and Pd on the grain-boundary cohesion of Fe WT Geng, AJ Freeman, R Wu, GB Olson Physical Review B 62 (10), 6208, 2000 | 128 | 2000 |
| High-throughput computational screening of two-dimensional semiconductors V Wang, G Tang, YC Liu, RT Wang, H Mizuseki, Y Kawazoe, J Nara, ... The Journal of Physical Chemistry Letters 13 (50), 11581-11594, 2022 | 119 | 2022 |
| Hydrogen embrittlement controlled by reaction of dislocation with grain boundary in alpha-iron L Wan, WT Geng, A Ishii, JP Du, Q Mei, N Ishikawa, H Kimizuka, S Ogata International Journal of Plasticity 112, 206-219, 2019 | 118 | 2019 |
| Structural, electronic, and magnetic properties of a ferromagnetic semiconductor: Co-doped TiO 2 rutile WT Geng, KS Kim Physical Review B 68 (12), 125203, 2003 | 106 | 2003 |
| Strong hydrogen trapping at helium in tungsten: Density functional theory calculations B Jiang, FR Wan, WT Geng Physical Review B—Condensed Matter and Materials Physics 81 (13), 134112, 2010 | 104 | 2010 |
| Electronic and magnetic properties of Role of Mn defect bands YJ Zhao, WT Geng, KT Park, AJ Freeman Physical Review B 64 (3), 035207, 2001 | 95 | 2001 |
| Magnetism of chalcopyrite semiconductors: YJ Zhao, WT Geng, AJ Freeman, T Oguchi Physical Review B 63 (20), 201202, 2001 | 72 | 2001 |
| Theoretical investigation on electron transport through an organic molecule: Effect of the contact structure J Nara, WT Geng, H Kino, N Kobayashi, T Ohno The Journal of chemical physics 121 (13), 6485-6492, 2004 | 69 | 2004 |
| Revealing the role of lattice distortions in the hydrogen-induced metal-insulator transition of SmNiO3 J Chen, W Mao, B Ge, J Wang, X Ke, V Wang, Y Wang, M Döbeli, W Geng, ... Nature communications 10 (1), 694, 2019 | 65 | 2019 |
| Effect of lateral contraction and magnetism on the energy release upon fracture in metals: First-principles computational tensile tests ZX Tian, JX Yan, W Xiao, WT Geng Physical Review B—Condensed Matter and Materials Physics 79 (14), 144114, 2009 | 65 | 2009 |
| Grain Boundary Induced Conductivity in Li2O2 WT Geng, BL He, T Ohno The Journal of Physical Chemistry C 117 (48), 25222-25228, 2013 | 64 | 2013 |
| A popular metastable omega phase in body-centered cubic steels DH Ping, WT Geng Materials Chemistry and Physics 139 (2-3), 830-835, 2013 | 63 | 2013 |
Shigenobu OgataOsaka UniversityVerified email at me.es.osaka-u.ac.jp