| 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 | 110 | 2016 |
| 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 | 60 | 2021 |
| 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 | 52 | 2022 |
| 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 Lebègue The Journal of chemical physics 148 (6), 2018 | 46 | 2018 |
| 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 | 35 | 2020 |
| 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 | 33 | 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 | 29 | 2019 |
| 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 | 26 | 2016 |
| 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 | 23 | 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 | 17 | 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 | 13 | 2016 |
| 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 | 12 | 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 | 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 |
| 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 | 8 | 2019 |
| First-Principles Studies on Twinnability of Magnesium Alloys: Effects of Yttrium and Lithium on Compression Twinning Deformation Processes WJ Kim, KH Han, YJ Lee, H Kim, EK Lee Metals and Materials International 24, 720-729, 2018 | 7* | 2018 |
| 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 | 6 | 2021 |
| Turn Off–On Fluorescent CO2 Gas Detection Based on Amine-Functionalized Imidazole-Based Poly(ionic liquid) SS Lee, M Sharipov, WJ Kim, YI Lee ACS omega 7 (44), 40485-40492, 2022 | 5 | 2022 |
| Lifshitz Transition and Non‐Fermi Liquid Behavior in Highly Doped Semimetals K Kang, WJ Kim, D Kim, S Kim, B Ji, DH Keum, S Cho, YM Kim, ... Advanced Materials 33 (1), 2005742, 2021 | 5 | 2021 |
| 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 | 4 | 2022 |
sebastien lebegueCNRSVerified email at univ-lorraine.fr
