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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Ligand conformational and solvation/desolvation free energy in protein-ligand complex formation.
TL;DR: The results, though limited to the consideration of flexible ligands, provide a valuable insight into the precision of rigid models in the current computer-aided drug design.
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MP4 Interaction energies and basis set superposition errors for the (H2)2dimer
TL;DR: In this article, the energy of formation of the T-shaped (H 2 ) 2 dimer is calculated using different basis sets and Moller-Plesset perturbation theory up to fourth order.
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High level ab initio calculations on acetylene dimer : a prototype for estimation of the accuracy of the benzene dimer stabilization energy
TL;DR: In this paper, high level ab initio calculations (up to MP4/DZ + (2df,2p)) on acetylene dimer were performed to obtain an accurate stabilization energy of 5.9 kJ/mol.
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HF-HCl: stationary points on the scf energy hypersurface and thermodynamics of formation
TL;DR: In this paper, three stationary points on the SCF 4-31G energy hypersurface of HF-HCl were examined and the role of the basis-set superposition error and of dispersion energy was discussed.
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Binding Energies of the π‐Stacked Anisole Dimer: New Molecular Beam—Laser Spectroscopy Experiments and CCSD(T) Calculations
Jan Řezáč,Dana Nachtigallová,Federico Mazzoni,Federico Mazzoni,Massimiliano Pasquini,Giangaetano Pietraperzia,Maurizio Becucci,Klaus Müller-Dethlefs,Pavel Hobza +8 more
TL;DR: An accurate recalculation of the binding energy based on the combination of the CCSD(T)/CBS interaction energy and a DFT-D3 vibrational analysis proves unambiguously that the previously reported experimental value is too high and a new series of measurements with a different, more sensitive apparatus was performed.