Benchmark calculations of interaction energies in noncovalent complexes and their applications
J Rezac, P Hobza - Chemical reviews, 2016 - ACS Publications
… the potential energy surface, which could be only as good as the interaction energy at a
specific point. The recent trend of extending the benchmark interaction energy calculations also …
specific point. The recent trend of extending the benchmark interaction energy calculations also …
Platinum, gold, and silver standards of intermolecular interaction energy calculations
M Kodrycka, K Patkowski - The Journal of Chemical Physics, 2019 - pubs.aip.org
… and producing beyond-CCSD(T) potential energy surfaces for … ab initio calculations of
noncovalent interaction energies. … how to calculate a gold-standard interaction energy for an …
noncovalent interaction energies. … how to calculate a gold-standard interaction energy for an …
Calculations on noncovalent interactions and databases of benchmark interaction energies
P Hobza - Accounts of Chemical Research, 2012 - ACS Publications
… CCSD(T)/CBS interaction energies and geometries of various noncovalent complexes, …
interaction energies determined in the equilibrium geometries but also 1056 interaction energies …
interaction energies determined in the equilibrium geometries but also 1056 interaction energies …
A theoretical databank of transferable aspherical atoms and its application to electrostatic interaction energy calculations of macromolecules
PM Dominiak, A Volkov, X Li… - Journal of Chemical …, 2007 - ACS Publications
… be used in the evaluation of electrostatic interactions between large … allows calculation of
the electrostatic interaction energies of … component of the interaction between fragments of the …
the electrostatic interaction energies of … component of the interaction between fragments of the …
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Comparative study of selected wave function and density functional methods for noncovalent interaction energy calculations using the extended S22 data set
L Gráfová, M Pitonak, J Rezac… - Journal of chemical theory …, 2010 - ACS Publications
… the data set of benchmark CCSD(T)/CBS interaction energies of twenty-two noncovalent …
of the S22 data set along the main noncovalent interaction coordinate. The goal of this work is …
of the S22 data set along the main noncovalent interaction coordinate. The goal of this work is …
Intermolecular interactions between medium-sized systems. Nonempirical and empirical calculations of interaction energies. Successes and failures
P Hobza, R Zahradnik - Chemical Reviews, 1988 - ACS Publications
… of the interaction energy, the vast majority of the calculations of the interaction energies of
… This is because the variation calculation is formally simple and straightforward and because …
… This is because the variation calculation is formally simple and straightforward and because …
Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions
O Marchetti, HJ Werner - Physical Chemistry Chemical Physics, 2008 - pubs.rsc.org
… In section III we will present CCSD(T)-F12 interaction energies computed for the neon and
benzene dimers as well as MP2-F12 results for the S22 set. The results will be summarized in …
benzene dimers as well as MP2-F12 results for the S22 set. The results will be summarized in …
[PDF][PDF] Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing
SL Tan, MM Jotani, ERT Tiekink - Acta Crystallographica Section E …, 2019 - journals.iucr.org
… Useful information can be obtained upon the successful calculation of interaction energies.
… related to the specific interaction energy, Fig. 8(b). The individual energy components (Eele, …
… related to the specific interaction energy, Fig. 8(b). The individual energy components (Eele, …
[HTML][HTML] SAPT codes for calculations of intermolecular interaction energies
… In stark contrast, supermolecular DFT calculations give interaction energies … energy,
which is particularly visible for large R where such methods predict essentially zero interaction, …
which is particularly visible for large R where such methods predict essentially zero interaction, …
Calculation of solvation interaction energies for protein adsorption on polymer surfaces
DR Lu, SJ Lee, K Park - Journal of Biomaterials Science, Polymer …, 1992 - Taylor & Francis
… interaction energies is necessary for accurate calculation of the protein adsorption energies.
… This paper describes our recent attempt to calculate the solvation interaction energies for …
… This paper describes our recent attempt to calculate the solvation interaction energies for …