| i-PI 2.0: A universal force engine for advanced molecular simulations V Kapil, M Rossi, O Marsalek, R Petraglia, Y Litman, T Spura, B Cheng, ... Computer Physics Communications 236, 214-223, 2019 | 313 | 2019 |
| Barely porous organic cages for hydrogen isotope separation M Liu, L Zhang, MA Little, V Kapil, M Ceriotti, S Yang, L Ding, DL Holden, ... Science 366 (6465), 613-620, 2019 | 250 | 2019 |
| The first-principles phase diagram of monolayer nanoconfined water V Kapil, C Schran, A Zen, J Chen, CJ Pickard, A Michaelides Nature 609, 512–516, 2022 | 133 | 2022 |
| Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods V Kapil, J VandeVondele, M Ceriotti The Journal of chemical physics 144 (5), 2016 | 85 | 2016 |
| Thermal engineering of metal–organic frameworks for adsorption applications: a molecular simulation perspective J Wieme, S Vandenbrande, A Lamaire, V Kapil, L Vanduyfhuys, ... ACS applied materials & interfaces 11 (42), 38697-38707, 2019 | 78 | 2019 |
| Uncertainty estimation for molecular dynamics and sampling G Imbalzano, Y Zhuang, V Kapil, K Rossi, EA Engel, F Grasselli, M Ceriotti The Journal of Chemical Physics 154 (7), 2021 | 75 | 2021 |
| Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation M Rossi, V Kapil, M Ceriotti The Journal of chemical physics 148 (10), 2018 | 73 | 2018 |
| High order path integrals made easy V Kapil, J Behler, M Ceriotti The Journal of chemical physics 145 (23), 2016 | 73 | 2016 |
| A foundation model for atomistic materials chemistry I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ... arXiv preprint arXiv:2401.00096, 2023 | 58 | 2023 |
| Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics S Awasthi, V Kapil, NN Nair Journal of Computational Chemistry 37 (16), 1413-1424, 2016 | 56 | 2016 |
| Simulating the ghost: quantum dynamics of the solvated electron J Lan, V Kapil, P Gasparotto, M Ceriotti, M Iannuzzi, VV Rybkin Nature communications 12 (1), 766, 2021 | 54 | 2021 |
| Assessment of approximate methods for anharmonic free energies V Kapil, E Engel, M Rossi, M Ceriotti Journal of chemical theory and computation 15 (11), 5845-5857, 2019 | 53 | 2019 |
| Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats V Kapil, DM Wilkins, J Lan, M Ceriotti The Journal of chemical physics 152 (12), 2020 | 46 | 2020 |
| A complete description of thermodynamic stabilities of molecular crystals V Kapil, EA Engel Proceedings of the National Academy of Sciences 119 (6), e2111769119, 2022 | 38 | 2022 |
| Modeling the structural and thermal properties of loaded metal–organic frameworks. An interplay of quantum and anharmonic fluctuations V Kapil, J Wieme, S Vandenbrande, A Lamaire, V Van Speybroeck, ... Journal of chemical theory and computation 15 (5), 3237-3249, 2019 | 34 | 2019 |
| Quantum dynamics using path integral coarse-graining F Musil, I Zaporozhets, F Noé, C Clementi, V Kapil The Journal of Chemical Physics 157 (18), 2022 | 21 | 2022 |
| Anisotropy of the proton momentum distribution in water V Kapil, A Cuzzocrea, M Ceriotti The Journal of Physical Chemistry B 122 (22), 6048-6054, 2018 | 20 | 2018 |
| MACE-OFF23: Transferable machine learning force fields for organic molecules DP Kovács, JH Moore, NJ Browning, I Batatia, JT Horton, V Kapil, ... arXiv preprint arXiv:2312.15211, 2023 | 19 | 2023 |
| General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides BX Shi, V Kapil, A Zen, J Chen, A Alavi, A Michaelides The Journal of Chemical Physics 156 (12), 2022 | 18 | 2022 |
| Efficient quantum vibrational spectroscopy of water with high-order path integrals: From bulk to interfaces S Shepherd, J Lan, DM Wilkins, V Kapil The Journal of Physical Chemistry Letters 12 (37), 9108-9114, 2021 | 18 | 2021 |
Michele CeriottiAssociate Professor at EPFL, Institute of Materials在 epfl.ch 的电子邮件经过验证
