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Year
Superhard in Cubic Diamond Structure
M Zhang, H Liu, Q Li, B Gao, Y Wang, H Li, C Chen, Y Ma
Physical review letters 114 (1), 015502, 2015
1852015
Interface structure prediction via CALYPSO method
B Gao, P Gao, S Lu, J Lv, Y Wang, Y Ma
Science Bulletin 64 (5), 301-309, 2019
1632019
Screening surface structure of MXenes by high-throughput computation and vibrational spectroscopic confirmation
T Hu, M Hu, B Gao, W Li, X Wang
The Journal of Physical Chemistry C 122 (32), 18501-18509, 2018
872018
Doped graphenes as anodes with large capacity for lithium-ion batteries
L Zhou, ZF Hou, B Gao, T Frauenheim
Journal of Materials Chemistry A 4 (35), 13407-13413, 2016
472016
Tunable Doping of Rhenium and Vanadium into Transition Metal Dichalcogenides for Two‐Dimensional Electronics
S Li, J Hong, B Gao, YC Lin, HE Lim, X Lu, J Wu, S Liu, Y Tateyama, ...
Advanced Science, 2004438, 2021
372021
Li+ Transport Mechanism at the Heterogeneous Cathode/Solid Electrolyte Interface in an All-Solid-State Battery via the First-Principles Structure Prediction Scheme
B Gao, R Jalem, Y Ma, Y Tateyama
Chemistry of Materials, 2019
322019
Surface-Dependent Stability of the Interface between Garnet Li7La3Zr2O12 and the Li Metal in the All-Solid-State Battery from First-Principles Calculations
B Gao, R Jalem, Y Tateyama
ACS Applied Materials & Interfaces, 2020
312020
Theoretical picture of positive electrode/solid electrolyte interface in all-solid-state battery from electrochemistry and semiconductor physics viewpoints
Y Tateyama, B Gao, R Jalem, J Haruyama
Current Opinion in Electrochemistry, 2019
312019
Structure prediction of atoms adsorbed on two-dimensional layer materials: method and applications
B Gao, X Shao, J Lv, Y Wang, Y Ma
The Journal of Physical Chemistry C 119 (34), 20111-20118, 2015
282015
Anatase (101)-like Structural Model Revealed for Metastable Rutile TiO2(011) Surface
M Xu, S Shao, B Gao, J Lv, Q Li, Y Wang, H Wang, L Zhang, Y Ma
ACS applied materials & interfaces 9 (9), 7891-7896, 2017
242017
First-Principles Study of Microscopic Electrochemistry at the LiCoO2 Cathode/LiNbO3 Coating/β-Li3PS4 Solid Electrolyte Interfaces in an All-Solid-State Battery
B Gao, R Jalem, Y Tateyama
ACS Applied Materials & Interfaces, 2021
152021
Nanometer-size Na cluster formation in micropore of hard carbon as origin of higher-capacity Na-ion battery
Y Youn, B Gao, A Kamiyama, K Kubota, S Komaba, Y Tateyama
npj Computational Materials 7 (1), 1-8, 2021
132021
Electron and Ion Transfer across Interfaces of the NASICON-Type LATP Solid Electrolyte with Electrodes in All-Solid-State Batteries: A Density Functional Theory Study via an …
HK Tian, R Jalem, B Gao, Y Yamamoto, S Muto, M Sakakura, Y Iriyama, ...
ACS Applied Materials & Interfaces, 2020
132020
High-Pressure Evolution of Unexpected Chemical Bonding and Promising Superconducting Properties of YB6
J Wang, X Song, X Shao, B Gao, Q Li, Y Ma
The Journal of Physical Chemistry C 122 (49), 27820-27828, 2018
132018
Thermodynamic ground state of MgB6 predicted from first principles structure search methods
H Wang, KA LeBlanc, B Gao, Y Yao
The Journal of chemical physics 140 (4), 044710, 2014
132014
A theoretical study of several fully hydrogenated borophenes
L Shao, X Duan, Y Li, Q Yuan, B Gao, H Ye, P Ding
Physical Chemistry Chemical Physics 21 (14), 7630-7634, 2019
122019
Mixed-Salt Enhanced Chemical Vapor Deposition of Two-Dimensional Transition Metal Dichalcogenides
S Li, YC Lin, J Hong, B Gao, HE Lim, X Yang, S Liu, Y Tateyama, ...
Chemistry of Materials, 2021
92021
Novel structures of oxygen adsorbed on a Zr (0001) surface predicted from first principles
B Gao, J Wang, J Lv, X Gao, Y Zhao, Y Wang, H Song, Y Ma
Applied Surface Science 393, 422-427, 2017
92017
Revealing Atomic‐Scale Ionic Stability and Transport around Grain Boundaries of Garnet Li7La3Zr2O12 Solid Electrolyte
B Gao, R Jalem, HK Tian, Y Tateyama
Advanced Energy Materials 12 (3), 2102151, 2022
62022
An automated predictor for identifying transition states in solids
K Yin, P Gao, X Shao, B Gao, H Liu, J Lv, ST John, Y Wang, Y Ma
npj Computational Materials 6 (1), 1-10, 2020
52020
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