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
(2020)
16,
Barely porous organic cages for hydrogen isotope separation
M Liu, L Zhang, MA Little, V Kapil, M Ceriotti, S Yang, L Ding, DL Holden, R Balderas-Xicohténcatl, D He, R Clowes, SY Chong, G Schütz, L Chen, M Hirscher, AI Cooper
– Science (New York, N.Y.)
(2019)
366,
Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective
J Wieme, S Vandenbrande, A Lamaire, V Kapil, L Vanduyfhuys, V Van Speybroeck
– ACS applied materials & interfaces
(2019)
11,
Assessment of Approximate Methods for Anharmonic Free Energies.
V Kapil, E Engel, M Rossi, M Ceriotti
– Journal of chemical theory and computation
(2019)
15,
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, M Ceriotti
– Journal of chemical theory and computation
(2019)
15,
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, A Cuzzocrea, RH Meißner, DM Wilkins, BA Helfrecht, P Juda, SP Bienvenue, W Fang, J Kessler, I Poltavsky, S Vandenbrande, J Wieme, C Corminboeuf, TD Kühne, DE Manolopoulos, TE Markland, JO Richardson, A Tkatchenko, GA Tribello, V Van Speybroeck, M Ceriotti
– Computer Physics Communications
(2019)
236,
Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation
M Rossi, V Kapil, M Ceriotti
– The Journal of chemical physics
(2017)
148,
High order path integrals made easy.
V Kapil, J Behler, M Ceriotti
– The Journal of chemical physics
(2016)
145,
Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics.
S Awasthi, V Kapil, NN Nair
– Journal of Computational Chemistry
(2016)
37,
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
(2016)
144,