Accuracy and precision for molecular solids

Publications

Peer reviewed articles (4)

Anomalous Freezing of Low-Dimensional Water Confined in Graphene Nanowrinkles

Author(s): Tim Verhagen, Jiri Klimes, Barbara Pacakova, Martin Kalbac, Jana Vejpravova
Published in: ACS Nano, Issue 14/11, 2020, Page(s) 15587-15594, ISSN 1936-0851
DOI: 10.1021/acsnano.0c03161

Efficient and accurate description of adsorption in zeolites

Author(s): Jiří Klimeš, David P. Tew
Published in: The Journal of Chemical Physics, Issue 151/23, 2019, Page(s) 234108, ISSN 0021-9606
DOI: 10.1063/1.5123425

Random Phase Approximation Applied to Many-Body Noncovalent Systems

Author(s): Marcin Modrzejewski, Sirous Yourdkhani, Jiří Klimeš
Published in: Journal of Chemical Theory and Computation, Issue 16/1, 2019, Page(s) 427-442, ISSN 1549-9618
DOI: 10.1021/acs.jctc.9b00979

Random-Phase Approximation in Many-Body Noncovalent Systems: Methane in a Dodecahedral Water Cage

Author(s): Marcin Modrzejewski, Sirous Yourdkhani, Szymon Śmiga, Jiří Klimeš
Published in: Journal of Chemical Theory and Computation, Issue 17/2, 2021, Page(s) 804-817, ISSN 1549-9618
DOI: 10.1021/acs.jctc.0c00966