Venkat Kapil

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 13

Top Topics

Density Functional Theory

Antiplatelet Therapy

Molecular Dynamics

Energy Transfer

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry letters

Nature communications

Faraday discussions

This page only lists publications with an associated author ORCID identifier.

Publications

Pavan Ravindra, Xavier R Advincula, Christoph Schran, Angelos Michaelides, Venkat Kapil
Quasi-one-dimensional hydrogen bonding in nanoconfined ice. Nature communications 15 (1) (2024)
Pavan Ravindra, Xavier R Advincula, Christoph Schran, Angelos Michaelides, Venkat Kapil
Quasi-one-dimensional hydrogen bonding in nanoconfined ice. Nature communications 15 (1) (2024)
Venkat Kapil, Dávid Péter Kovács, Gábor Csányi, Angelos Michaelides
First-principles spectroscopy of aqueous interfaces using machine-learned electronic and quantum nuclear effects. Faraday discussions (2023)
Venkat Kapil, Christoph Schran, Andrea Zen, Ji Chen, Chris J Pickard, Angelos Michaelides
The first-principles phase diagram of monolayer nanoconfined water. Nature 609 (7927) (2022)
Venkat Kapil, Edgar A Engel
A complete description of thermodynamic stabilities of molecular crystals. Proceedings of the National Academy of Sciences of the United States of America 119 (6) (2022)
Sam Shepherd, Jinggang Lan, David M Wilkins, Venkat Kapil
Efficient Quantum Vibrational Spectroscopy of Water with High-Order Path Integrals: From Bulk to Interfaces. The journal of physical chemistry letters 12 (37) (2021)
Edgar A Engel, Venkat Kapil, Michele Ceriotti
Importance of Nuclear Quantum Effects for NMR Crystallography. The journal of physical chemistry letters 12 (32) (2021)
Igor Poltavsky, Venkat Kapil, Michele Ceriotti, Kwang-Sub Kim, Alexandre Tkatchenko
Accurate Description of Nuclear Quantum Effects with High-Order Perturbed Path Integrals (HOPPI). Journal of chemical theory and computation 16 (2) (2020)
Ming Liu, Linda Zhang, Marc A Little, Venkat Kapil, Michele Ceriotti, Siyuan Yang, Lifeng Ding, Daniel L Holden, Rafael Balderas-Xicohtencatl, Donglin He, Rob Clowes, Samantha Yu-Ling Chong, Gisela Schütz, Linjiang Chen, Michael Hirscher, Andrew I Cooper
Barely porous organic cages for hydrogen isotope separation. Science (New York, N.Y.) 366 (6465) (2020)
Venkat Kapil, Edgar Engel, Mariana Rossi, Michele Ceriotti
Assessment of Approximate Methods for Anharmonic Free Energies. Journal of chemical theory and computation 15 (11) (2019)
Venkat Kapil, Jelle Wieme, Steven Vandenbrande, Aran Lamaire, Veronique Van Speybroeck, Michele Ceriotti
Modeling the Structural and Thermal Properties of Loaded Metal-Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations. Journal of chemical theory and computation 15 (5) (2019)
Jelle Wieme, Steven Vandenbrande, Aran Lamaire, Venkat Kapil, Louis Vanduyfhuys, Veronique Van Speybroeck
Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective. ACS applied materials & interfaces 11 (42) (2019)
Mariana Rossi, Venkat Kapil, Michele Ceriotti
Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation. The Journal of chemical physics 148 (10) (2018)