Tuned Chemical Bonding Ability of Au at Grain Boundaries for Enhanced Electrochemical CO2 Reduction KS Kim, WJ Kim, HK Lim, EK Lee, H Kim
ACS Catalysis 6 (7), 4443-4448, 2016
121 2016 Electro-synthesis of ammonia from dilute nitric oxide on a gas diffusion electrode S Cheon, WJ Kim, DY Kim, Y Kwon, JI Han
ACS Energy Letters 7 (3), 958-965, 2022
77 2022 Adsorption mechanisms of fatty acids on fluorite unraveled by infrared spectroscopy and first-principles calculations Y Foucaud, J Lainé, LO Filippov, O Barrès, WJ Kim, IV Filippova, ...
Journal of Colloid and Interface Science 583, 692-703, 2021
75 2021 Benchmarking several van der Waals dispersion approaches for the description of intermolecular interactions J Claudot, WJ Kim, A Dixit, H Kim, T Gould, D Rocca, S Lebegue
The Journal of chemical physics 148 (6), 2018
47 2018 uMBD: A materials-ready dispersion correction that uniformly treats metallic, ionic, and van der Waals bonding M Kim, WJ Kim, T Gould, EK Lee, S Lebègue, H Kim
Journal of the American Chemical Society 142 (5), 2346-2354, 2020
44 2020 Biofuel purification: Coupling experimental and theoretical investigations for efficient separation of phenol from aromatics by zeolites I Khalil, H Jabraoui, S Lebègue, WJ Kim, LJ Aguilera, K Thomas, F Maugé, ...
Chemical Engineering Journal, 126264, 2020
38 2020 Benchmarking the performance of approximate van der Waals methods for the structural and energetic properties of SiO2 and AlPO4 frameworks M Fischer, WJ Kim, M Badawi, S Lebègue
The Journal of Chemical Physics 150 (9), 2019
31 2019 Recent development of atom‐pairwise van der waals corrections for density functional theory: From molecules to solids M Kim, WJ Kim, EK Lee, S Lebegue, H Kim
International Journal of Quantum Chemistry 116 (8), 598-607, 2016
29 2016 First-principles study of the α–β phase transition of ferroelectric poly (vinylidene difluoride): observation of multiple transition pathways WJ Kim, MH Han, YH Shin, H Kim, EK Lee
The Journal of Physical Chemistry B 120 (12), 3240-3249, 2016
28 2016 Cluster Expansion Method for Simulating Realistic Size of Nanoparticle Catalysts with an Application in CO2 Electroreduction T Eom, WJ Kim, HK Lim, MH Han, KH Han, EK Lee, S Lebègue, ...
The Journal of Physical Chemistry C 122 (16), 9245-9254, 2018
20 2018 Failure of density functional dispersion correction in metallic systems and its possible solution using a modified many-body dispersion correction WJ Kim, M Kim, EK Lee, S Lebegue, H Kim
The Journal of Physical Chemistry Letters 7 (16), 3278-3283, 2016
17 2016 Molnet: A chemically intuitive graph neural network for prediction of molecular properties Y Kim, Y Jeong, J Kim, EK Lee, WJ Kim, IS Choi
Chemistry–An Asian Journal 17 (16), e202200269, 2022
14 2022 Electronic structure of heavy halogen atoms adsorbed on the Cu (111) surface: A combined ARPES and first principles calculations study WJ Kim, S Xing, G Kremer, M Sicot, B Kierren, D Malterre, G Contini, ...
The Journal of Physical Chemistry C 123 (43), 26309-26314, 2019
14 2019 Theoretical study of the microscopic origin of magnetocrystalline anisotropy in Fe16N2 and its alloys: Comparison with the other L10 alloys MH Han, WJ Kim, EK Lee, H Kim, S Lebègue, JJ Kozak
Journal of Physics: Condensed Matter 32 (3), 035801, 2019
12 2019 Electronic Structure and Band Alignments of Various Phases of Titania Using the Self-Consistent Hybrid Density Functional and DFT+U Methods WJ Kim, MH Han, S Lebègue, EK Lee, H Kim
Frontiers in Chemistry 7, 47, 2019
11 2019 Density functional study of α–β phase transition of polyvinylidene difluoride WJ Heo, WJ Kim, YH Shin, EK Lee
physica status solidi (RRL)–Rapid Research Letters 6 (5), 217-219, 2012
9 2012 Tuning the 1D–2D dimensionality upon ligand exchange in silver thiolate coordination polymers with photoemission switching S Hawila, F Massuyeau, R Gautier, A Fateeva, S Lebègue, WJ Kim, ...
Journal of Materials Chemistry B 11 (18), 3979-3984, 2023
7 2023 Rotational Variance‐Based Data Augmentation in 3D Graph Convolutional Network J Kim, Y Kim, EK Lee, CH Chae, K Lee, WJ Kim, IS Choi
Chemistry–An Asian Journal 16 (18), 2610-2613, 2021
7 2021 First principles investigations of the optical selectivity of titanium carbide-based materials for concentrating solar power applications WJ Kim, A Mesbah, X Deschanels, S Bernard, S Lebègue
Journal of Materials Chemistry C 9 (24), 7591-7598, 2021
7 2021 First-Principles Studies on Twinnability of Magnesium Alloys: Effects of Yttrium and Lithium on WJ Kim, KH Han, YJ Lee, H Kim, EK Lee
Metals and Materials International 24, 720-729, 2018
7 * 2018 
sebastien lebegueCNRSEmail yang diverifikasi di univ-lorraine.fr
