J
Jan Řezáč
Researcher at Academy of Sciences of the Czech Republic
Publications - 103
Citations - 7636
Jan Řezáč is an academic researcher from Academy of Sciences of the Czech Republic. The author has contributed to research in topics: Non-covalent interactions & Density functional theory. The author has an hindex of 39, co-authored 96 publications receiving 6188 citations. Previous affiliations of Jan Řezáč include Palacký University, Olomouc.
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S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures.
TL;DR: A large new database of interaction energies calculated using an accurate CCSD(T)/CBS scheme is presented, designed to cover the most common types of noncovalent interactions in biomolecules, while keeping a balanced representation of dispersion and electrostatic contributions.
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DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
Benjamin Hourahine,Bálint Aradi,Volker Blum,Franco P. Bonafé,A. Buccheri,Cristopher Camacho,C. Cevallos,M. Y. Deshaye,Traian Dumitrica,Adriel Dominguez,Sebastian Ehlert,Marcus Elstner,T. van der Heide,Jan Hermann,Stephan Irle,Julian J. Kranz,Christof Köhler,Tim Kowalczyk,Tomáš Kubař,I. S. Lee,Vitalij Lutsker,Reinhard J. Maurer,Seung Kyu Min,Izaac Mitchell,Christian F. A. Negre,Thomas A. Niehaus,Anders M. N. Niklasson,Alister J. Page,Alessandro Pecchia,G. Penazzi,M. P. Persson,Jan Řezáč,Cristián G. Sánchez,Michael Sternberg,Martin Stöhr,F. Stuckenberg,Alexandre Tkatchenko,Victor Yu,Thomas Frauenheim +38 more
TL;DR: An overview of the recently developed capabilities of the DFTB+ code is given, demonstrating with a few use case examples, and the strengths and weaknesses of the various features are discussed, to discuss on-going developments and possible future perspectives.
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Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods.
TL;DR: A new generation of both hydrogen-bonding and dispersion corrections that address problems, make the method more robust, and improve its accuracy are introduced, which can accurately describe a wider range of interactions.
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Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the "Gold Standard," CCSD(T) at the Complete Basis Set Limit?
Jan Řezáč,Pavel Hobza +1 more
TL;DR: The final CCSD(T) results at the complete basis set limit with corrections to these approximations are the most accurate estimate of the true interaction energies in noncovalent complexes available.
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Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications
Jan Řezáč,Pavel Hobza +1 more
TL;DR: Data sets of benchmark interaction energies in noncovalent complexes are an important tool for quantifying the accuracy of computational methods used in this field, as well as for the development of new computational approaches, and their construction and accuracy are discussed.