1-10 of 10
Venkat Kapil
Close
Save search
Follow your search
Access your saved searches in your account
Close Modal
Sort by
Journal Articles

On the increase of the melting temperature of water confined in one-dimensional nano-cavities

Open Access
Flaviano Della Pia, Andrea Zen, Venkat Kapil, Fabian L. Thiemann, Dario Alfè, Angelos Michaelides
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 224706 (2024)
https://doi.org/10.1063/5.0239452
Published: December 2024
View articletitled, On the increase of the melting temperature of water confined in one-dimensional nano-cavities
Open the PDF for On the increase of the melting temperature of water confined in one-dimensional nano-cavities in another window
Journal Articles

Accurate nuclear quantum statistics on machine-learned classical effective potentials

Open Access
Iryna Zaporozhets, Félix Musil, Venkat Kapil, Cecilia Clementi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 134102 (2024)
https://doi.org/10.1063/5.0226764
Published: October 2024
View articletitled, Accurate nuclear quantum statistics on machine-learned classical effective potentials
Open the PDF for Accurate nuclear quantum statistics on machine-learned classical effective potentials in another window
Journal Articles

The wetting of H2O by CO2

FeaturedScilightOpen Access
Samuel G. H. Brookes, Venkat Kapil, Christoph Schran, Angelos Michaelides
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084711 (2024)
https://doi.org/10.1063/5.0224230
Published: August 2024
View articletitled, The wetting of H2O by CO2
Open the PDF for The wetting of H2O by CO2 in another window
Journal Articles

i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations

FeaturedScilightOpen Access
Yair Litman, Venkat Kapil, Yotam M. Y. Feldman, Davide Tisi, Tomislav Begušić, Karen Fidanyan, Guillaume Fraux, Jacob Higer, Matthias Kellner, Tao E. Li, Eszter S. Pós, Elia Stocco, George Trenins, Barak Hirshberg, Mariana Rossi, Michele Ceriotti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 062504 (2024)
https://doi.org/10.1063/5.0215869
Published: August 2024
View articletitled, i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations
Open the PDF for i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations in another window
Journal Articles

Quantum dynamics using path integral coarse-graining

Editor’s PickOpen Access
Félix Musil, Iryna Zaporozhets, Frank Noé, Cecilia Clementi, Venkat Kapil
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 181102 (2022)
https://doi.org/10.1063/5.0120386
Published: November 2022
View articletitled, Quantum dynamics using path integral coarse-graining
Open the PDF for Quantum dynamics using path integral coarse-graining in another window
Includes: Supplementary data
Journal Articles

General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides

Open Access
Benjamin X. Shi, Venkat Kapil, Andrea Zen, Ji Chen, Ali Alavi, Angelos Michaelides
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 124704 (2022)
https://doi.org/10.1063/5.0087031
Published: March 2022
View articletitled, General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
Open the PDF for General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides in another window
Includes: Supplementary data
Journal Articles

Uncertainty estimation for molecular dynamics and sampling

Editor’s PickAvailable to Purchase
Giulio Imbalzano, Yongbin Zhuang, Venkat Kapil, Kevin Rossi, Edgar A. Engel, Federico Grasselli, Michele Ceriotti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 074102 (2021)
https://doi.org/10.1063/5.0036522
Published: February 2021
View articletitled, Uncertainty estimation for molecular dynamics and sampling
Open the PDF for Uncertainty estimation for molecular dynamics and sampling in another window
Journal Articles

Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats

Available to Purchase
Venkat Kapil, David M. Wilkins, Jinggang Lan, Michele Ceriotti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 124104 (2020)
https://doi.org/10.1063/1.5141950
Published: March 2020
View articletitled, Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats
Open the PDF for Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats in another window
Includes: Supplementary data
Journal Articles

Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation

Available to Purchase
Mariana Rossi, Venkat Kapil, Michele Ceriotti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 102301 (2018)
https://doi.org/10.1063/1.4990536
Published: July 2017
View articletitled, Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation
Open the PDF for Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation in another window
Includes: Supplementary data
Journal Articles

High order path integrals made easy

Available to Purchase
Venkat Kapil, Jörg Behler, Michele Ceriotti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 234103 (2016)
https://doi.org/10.1063/1.4971438
Published: December 2016
View articletitled, High order path integrals made easy
Open the PDF for High order path integrals made easy in another window