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Accuracy and precision for molecular solids

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Using Non-covalent Interactions to Test Precision of Projector-Augmented Wave Data Sets (opens in new window)

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 (opens in new window)

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 (opens in new window)

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 (opens in new window)

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 (opens in new window)

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 (opens in new window)

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 (opens in new window)

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 (opens in new window)

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 (opens in new window)

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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