Jiří Klimeš

Charles University — Czech Republic

Physics and Astronomy · Physical Sciences

28h-index12.1kcitations67works12.62yr avg
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Research Topics

Advanced Chemical Physics Studies(25), Graphene research and applications(13), Machine Learning in Materials Science(12), Quantum, superfluid, helium dynamics(12), Spectroscopy and Quantum Chemical Studies(11)

Publications67 total

Random-phase approximation vs Møller–Plesset perturbation theory for many-body energy contributions of hydrogen-bonded molecular solids
The Journal of Chemical Physics·2025Open Access
Spin-polarized alkali-metal trimers revisited
The Journal of Chemical Physics·2025Open Access
Computation screening for incorrectly determined cocrystal structures
Acta Crystallographica Section B Structural Science Crystal Engineering and Materials·2025Open Access
The seventh blind test of crystal structure prediction: structure ranking methods
Acta Crystallographica Section B Structural Science Crystal Engineering and Materials·2024· 59 citedOpen Access
Contributions beyond direct random-phase approximation in the binding energy of solid ethane, ethylene, and acetylene
The Journal of Chemical Physics·2024· 4 citedOpen Access
Using Noncovalent Interactions to Test the Precision of Projector-Augmented Wave Data Sets
Journal of Chemical Theory and Computation·2023· 4 citedOpen Access
Using Non-covalent Interactions to Test Precision of Projector-Augmented Wave Data Sets
arXiv (Cornell University)·2023Open Access
Magnetically Induced Binary Ferrocene with Oxidized Iron
Journal of the American Chemical Society·2023· 11 citedOpen Access
Understanding the wetting of transition metal dichalcogenides from an <i>ab initio</i> perspective
Physical Review Research·2023· 4 citedOpen Access
Assessment of random phase approximation and second-order Møller–Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene
The Journal of Chemical Physics·2023· 9 citedOpen Access
The potential of dispersion-corrected density functional theory calculations for distinguishing between salts and cocrystals
Acta Crystallographica Section B Structural Science Crystal Engineering and Materials·2022· 4 cited
NMR Crystallography of Monovalent Cations in Inorganic Matrices: Na<sup>+</sup> Siting and the Local Structure of Na<sup>+</sup> Sites in Ferrierites
The Journal of Physical Chemistry C·2022· 5 cited
Ferroelectric 2D ice under graphene confinement
Nature Communications·2021· 24 citedOpen Access
Binding energies of molecular solids from fragment and periodic approaches
Electronic Structure·2021· 9 citedOpen Access
Dataset for "Binding energies of molecular solids from fragment and periodic approaches"
2021· 1 citedOpen Access
Dataset for "Binding energies of molecular solids from fragment and periodic approaches"
Zenodo (CERN European Organization for Nuclear Research)·2021· 1 citedOpen Access
Random-Phase Approximation in Many-Body Noncovalent Systems: Methane in a Dodecahedral Water Cage
Journal of Chemical Theory and Computation·2021· 13 citedOpen Access
Random-Phase Approximation in Many-Body Noncovalent Systems: Methane in a Dodecahedral Water Cage
2021Open Access
Random-Phase Approximation in Many-Body Noncovalent Systems: Methane in a Dodecahedral Water Cage
Zenodo (CERN European Organization for Nuclear Research)·2021· 1 citedOpen Access
Insights on hydrogen bond assisted solvent selection in certain acid–base heterogeneous catalysis through acceptor and donor numbers
Catalysis Science & Technology·2020· 14 citedOpen Access
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Frequent Co-authors

Angelos Michaelides(16), Georg Kresse(10), Merzuk Kaltak(7), David R. Bowler(5), Marcin Modrzejewski(5), Dario Alfè(4), Sirous Yourdkhani(4), Javier Carrasco(3), Peitao Liu(3), Michal Hušák(3), Jaroslav Hofierka(3), Biswajit Santra(2), Alexandre Tkatchenko(2), Ben Slater(2), Manuel Grumet(2), Xiao Hu(2), Szymon Śmiga(2), Pham Ngoc Khanh(2), Florian Mittendorfer(1), Andreas Garhofer(1)