CORDIS - EU research results
CORDIS

Accuracy and precision for molecular solids

Publications

Using Non-covalent Interactions to Test Precision of Projector-Augmented Wave Data Sets

Author(s): Yourdkhani, Sirous; Klimes, Jiri
Published in: Journal of Chemical Theory and Computation, Issue 19, 2023, Page(s) 8871-8885, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.48550/arxiv.2308.12087

Ferroelectric 2D ice under graphene confinement

Author(s): Hao-Ting Chin, Jiri Klimes, I-Fan Hu, Ding-Rui Chen, Hai-Thai Nguyen, Ting-Wei Chen, Shao-Wei Ma, Mario Hofmann, Chi-Te Liang, Ya-Ping Hsieh
Published in: Nature Communications, Issue 12, 2021, Page(s) 6291, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-021-26589-x

Understanding the wetting of transition metal dichalcogenides from an ab initio perspective

Author(s): Siheng Li, Keyang Liu, Jiří Klimeš, and Ji Chen
Published in: Physical Review Research, Issue 5, 2023, Page(s) 023018, ISSN 2643-1564
Publisher: American Physical Society
DOI: 10.1103/physrevresearch.5.023018

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
Publisher: American Chemical Society
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
Publisher: American Institute of Physics
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
Publisher: American Chemical Society
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
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.0c00966

Assessment of random phase approximation and second-order Møller–Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene

Author(s): Khanh Ngoc Pham, Marcin Modrzejewski, Jiří Klimeš
Published in: The Journal of Chemical Physics, Issue 158, 2023, Page(s) 144119, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0142348

Binding energies of molecular solids from fragment and periodic approaches

Author(s): J. Hofierka, J. Klimes
Published in: Electronic Structure, Issue 3, 2021, Page(s) 034010, ISSN 2516-1075
Publisher: IOP Publishing
DOI: 10.1088/2516-1075/ac25d6

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