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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The dihydrogen bond in X3C–H⋯H–M complexes (X = F, Cl, Br; M = Li, Na, K). A correlated quantum chemical ab initio and density functional theory study
Wiktor Zierkiewicz,Pavel Hobza +1 more
TL;DR: In this article, the stability of dihydrogen-bonded complexes with haloform (F3CH, Cl3CH and Br3CH) and alkali metal hydride (HLi, HNa and HK) was investigated.
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Correction: The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole
TL;DR: Correction for 'The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole' by Michal Kolářet al., Phys.
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Chalcogen and Pnicogen Bonds in Complexes of Neutral Icosahedral and Bicapped Square-Antiprismatic Heteroboranes
TL;DR: A systematic quantum mechanical study of σ-hole bonding in neutral experimentally known closo-heteroboranes is performed, finding that chalcogen and pnicogen atoms in the heteroborane cages have partial positive charge and thus more positive ρ-holes.
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Stabilisation energy of C6H6⋯C6X6 (X = F, Cl, Br, I, CN) complexes: complete basis set limit calculations at MP2 and CCSD(T) levels
TL;DR: The stacked motif in the complexes studied is very stable and might thus be valuable as a supramolecular synthon and also due to relativistic effects the stabilisation energy of the hexaiodobenzene complex is lower than that of hexabromobenzenes complex.
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Density functional theory-symmetry adapted perturbation treatment energy decomposition of nucleic acid base pairs taken from DNA crystal geometry.
TL;DR: First- and second-order perturbation energies for H-bonded and stacked structures of nucleic acid base pairs in DNA crystal geometries were determined using the density functional theory symmetry adapted perturbations treatment method.