P
Pavel Hobza
Researcher at Academy of Sciences of the Czech Republic
Publications - 567
Citations - 51511
Pavel Hobza is an academic researcher from Academy of Sciences of the Czech Republic. The author has contributed to research in topics: Ab initio & Hydrogen bond. The author has an hindex of 107, co-authored 564 publications receiving 48080 citations. Previous affiliations of Pavel Hobza include Czechoslovak Academy of Sciences & Fritz Haber Institute of the Max Planck Society.
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Journal ArticleDOI
Structure and dynamics of the phenol-water-argon cation radical
Darren M. Chapman,Franz J. Hompf,Klaus Müller-Dethlefs,Eckhard Waterstradt,Pavel Hobza,Vladimír Špirko +5 more
TL;DR: In this paper, two low-frequency vibrational progressions with spacings of 18.5 and 24.9 cm −1 were observed in the ZEKE spectrum, which are due to bending motions of the argon against the phenol-water moiety.
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New Structure for the Most Stable Isomer of the Benzene Dimer: A Quantum Chemical Study
TL;DR: In this article, the authors proposed two minima on the potential energy surface of the benzene dimer and found that the most stable one is the parallel-displaced structure, while the T-shaped structure is at slightly higher energy.
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Nonempirical calculations on hydrogen-bonded and stacked structures of p-benzoquinone—hydroquinone pyridine—pyrrole and pyridine-phenol complexes
TL;DR: In this paper, the ab initio SCF method employing the minimal MINI-1 basis set in combination with a London-type expression for the dispersion energy, has been applied to the study of H-bonded and stacked structures of p-benzoquinine-hydroquinone, pyridine-pyrrole, and p-phenol complexes.
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Structure and energetics of the anisole–Arn (n = 1, 2, 3) complexes: high-resolution resonant two-photon and threshold ionization experiments, and quantum chemical calculations
Federico Mazzoni,Federico Mazzoni,Maurizio Becucci,Jan Řezáč,Dana Nachtigallová,François Michels,Pavel Hobza,Klaus Müller-Dethlefs +7 more
TL;DR: The experimental results are compared to quantum chemical calculations at the DFT-D3 (B-LYP/def2-QZVP level with Grimme's D3 dispersion correction) level and the theoretical value based on the "gold standard" CCSD(T)/CBS calculations lies within the error bars of the observed value.
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On the reliability of the corrected semiempirical quantum chemical method (PM6-DH2) for assigning the protonation states in HIV-1 protease/inhibitor complexes
Adam Pecina,Ondřej Přenosil,Jindřich Fanfrlík,Jan Řezáč,Jaroslav Granatier,Pavel Hobza,Martin Lepšík +6 more
TL;DR: In this article, a hybrid QM/MM approach is proposed for determining the most probable protonation states in protein/ligand complexes, which can also be used for defining probable isomers in biomolecular systems.