Venkat Kapil
Venkat Kapil
Research Fellow, Department of Chemistry, University of Cambridge
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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
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), 054111, 2016
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
High order path integrals made easy
V Kapil, J Behler, M Ceriotti
The Journal of chemical physics 145 (23), 234103, 2016
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
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), 102301, 2018
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
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
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
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
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), 124104, 2020
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
Accurate description of nuclear quantum effects with high-order perturbed path integrals (HOPPI)
I Poltavsky, V Kapil, M Ceriotti, KS Kim, A Tkatchenko
Journal of Chemical Theory and Computation 16 (2), 1128-1135, 2020
Frontiers in Modeling Metal–Organic Frameworks
B Civalleri, G Maurin, V Van Speybroeck
Advanced Theory and Simulations 2 (11), 1900196, 2019
Simulating the Ghost: Quantum Dynamics of the Solvated Electron
J Lan, V Kapil, P Gasparotto, M Ceriotti, M Iannuzzi, VV Rybkin
ChemRxiv, 2020
Uncertainty estimation by committee models for molecular dynamics and thermodynamic averages
G Imbalzano, Y Zhuang, V Kapil, K Rossi, EA Engel, F Grasselli, M Ceriotti
arXiv preprint arXiv:2011.08828, 2020
Nuclear Quantum Effects: Fast and Accurate
V Kapil
EPFL, 2020
Том. 1055. VII International Workshop on Electron-Volt Neutron Spectroscopy.-Сер. 1 VII International Workshop on Electron-Volt Neutron Spectroscopy
AI Kolesnikov, GF Reiter, TR Prisk, M Krzystyniak, G Romanelli, ...
Institute of Physics Publishing КОНФЕРЕНЦИЯ: 7TH INTERNATIONAL WORKSHOP ON …, 2018
Computing the proton momentum distribution of water through path integral molecular dynamics
A Cuzzocrea, V Kapil, M Ceriotti
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