Venkat Kapil
Venkat Kapil
Lecturer (Assistant Professor), Department of Physics, University College London
Verified email at - Homepage
Cited by
Cited by
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
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
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
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
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
High order path integrals made easy
V Kapil, J Behler, M Ceriotti
The Journal of chemical physics 145 (23), 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
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
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
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
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
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
A complete description of thermodynamic stabilities of molecular crystals
V Kapil, EA Engel
Proceedings of the National Academy of Sciences 119 (6), e2111769119, 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
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
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
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
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
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
Hydrogen dynamics in solid formic acid: insights from simulations with quantum colored-noise thermostats
GRFFA K Drużbicki, M Krzystyniak, D Hollas, V Kapil, P Slavíček
Journal of Physics: Conference Series 1055 (1), 012003, 2018
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