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Krzysztof Szalewicz
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Journal Articles

Ab Initio Calculation of Fluid Properties for Precision Metrology

Open Access
Giovanni Garberoglio, Christof Gaiser, Roberto M. Gavioso, Allan H. Harvey, Robert Hellmann, Bogumił Jeziorski, Karsten Meier, Michael R. Moldover, Laurent Pitre, Krzysztof Szalewicz, Robin Underwood
Journal: Journal of Physical and Chemical Reference Data
J. Phys. Chem. Ref. Data 52, 031502 (2023)
https://doi.org/10.1063/5.0156293
Published: September 2023
View articletitled, Ab Initio Calculation of Fluid Properties for Precision Metrology
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Journal Articles

SAPT codes for calculations of intermolecular interaction energies

Free
Javier Garcia, Rafał Podeszwa, Krzysztof Szalewicz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 184109 (2020)
https://doi.org/10.1063/5.0005093
Published: May 2020
View articletitled, SAPT codes for calculations of intermolecular interaction energies
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Journal Articles

A statistically guided grid generation method and its application to intermolecular potential energy surfaces

Available to Purchase
Michael P. Metz, Krzysztof Szalewicz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 134111 (2020)
https://doi.org/10.1063/1.5141777
Published: April 2020
View articletitled, A statistically guided grid generation method and its application to intermolecular potential energy surfaces
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Includes: Supplementary data
Journal Articles

Does a pair of methane molecules aggregate in water?

Free
Omololu Akin-Ojo, Krzysztof Szalewicz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 084501 (2019)
https://doi.org/10.1063/1.5083826
Published: February 2019
View articletitled, Does a pair of methane molecules aggregate in water?
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Includes: Supplementary data
Journal Articles

All-dimensional H2–CO potential: Validation with fully quantum second virial coefficients

Free
Giovanni Garberoglio, Piotr Jankowski, Krzysztof Szalewicz, Allan H. Harvey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 054304 (2017)
https://doi.org/10.1063/1.4974993
Published: February 2017
View articletitled, All-dimensional H2–CO potential: Validation with fully quantum second virial coefficients
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Includes: Supplementary data
Journal Articles

Blind test of density-functional-based methods on intermolecular interaction energies

Free
DeCarlos E. Taylor, János G. Ángyán, Giulia Galli, Cui Zhang, Francois Gygi, Kimihiko Hirao, Jong Won Song, Kar Rahul, O. Anatole von Lilienfeld, Rafał Podeszwa, Ireneusz W. Bulik, Thomas M. Henderson, Gustavo E. Scuseria, Julien Toulouse, Roberto Peverati, Donald G. Truhlar, Krzysztof Szalewicz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 124105 (2016)
https://doi.org/10.1063/1.4961095
Published: September 2016
View articletitled, Blind test of density-functional-based methods on intermolecular interaction energies
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Includes: Supplementary data
Journal Articles

Geometry-dependent distributed polarizability models for the water molecule

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Oleksandr Loboda, Francesca Ingrosso, Manuel F. Ruiz-López, Krzysztof Szalewicz, Claude Millot
Journal: The Journal of Chemical Physics
J. Chem. Phys. 144, 034304 (2016)
https://doi.org/10.1063/1.4939519
Published: January 2016
View articletitled, Geometry-dependent distributed polarizability models for the water molecule
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Includes: Supplementary data
Journal Articles

Path-integral calculation of the second virial coefficient including intramolecular flexibility effects

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Giovanni Garberoglio, Piotr Jankowski, Krzysztof Szalewicz, Allan H. Harvey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 044119 (2014)
https://doi.org/10.1063/1.4890440
Published: July 2014
View articletitled, Path-integral calculation of the second virial coefficient including intramolecular flexibility effects
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Includes: Supplementary data
Journal Articles

Comment on “Communication: Benzene dimer—The free energy landscape” [J. Chem. Phys. 139, 201102 (2013)]

Free
Ad van der Avoird, Rafał Podeszwa, Bernd Ensing, Krzysztof Szalewicz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 227101 (2014)
https://doi.org/10.1063/1.4882015
Published: June 2014
View articletitled, Comment on “Communication: Benzene dimer—The free energy landscape” [J. Chem. Phys. 139, 201102 (2013)]
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Includes: Supplementary data
Journal Articles

Predictions for water clusters from a first-principles two- and three-body force field

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Urszula Góra, Wojciech Cencek, Rafał Podeszwa, Ad van der Avoird, Krzysztof Szalewicz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 194101 (2014)
https://doi.org/10.1063/1.4875097
Published: May 2014
View articletitled, Predictions for water clusters from a first-principles two- and three-body force field
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Includes: Supplementary data
Journal Articles

Erratum: “On asymptotic behavior of density functional theory” [J. Chem. Phys. 139, 024104 (2013)]

Free
Wojciech Cencek, Krzysztof Szalewicz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 149902 (2014)
https://doi.org/10.1063/1.4870418
Published: April 2014
View articletitled, Erratum: “On asymptotic behavior of density functional theory” [J. Chem. Phys. 139, 024104 (2013)]
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Journal Articles

Localized overlap algorithm for unexpanded dispersion energies

Available to Purchase
Fazle Rob, Alston J. Misquitta, Rafał Podeszwa, Krzysztof Szalewicz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 114304 (2014)
https://doi.org/10.1063/1.4867969
Published: March 2014
View articletitled, Localized overlap algorithm for unexpanded dispersion energies
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Includes: Supplementary data
Journal Articles

On asymptotic behavior of density functional theory

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Wojciech Cencek, Krzysztof Szalewicz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 139, 024104 (2013)
https://doi.org/10.1063/1.4811833
Published: July 2013
View articletitled, On asymptotic behavior of density functional theory
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Includes: Supplementary data
Journal Articles

A comprehensive experimental and theoretical study of H2−CO spectra

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Piotr Jankowski, L. A. Surin, A. Potapov, S. Schlemmer, A. R. W. McKellar, Krzysztof Szalewicz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 138, 084307 (2013)
https://doi.org/10.1063/1.4791712
Published: February 2013
View articletitled, A comprehensive experimental and theoretical study of H2−CO spectra
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Includes: Supplementary data
Journal Articles

How well can polarization models of pairwise nonadditive forces describe liquid water?

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Omololu Akin-Ojo, Krzysztof Szalewicz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 138, 024316 (2013)
https://doi.org/10.1063/1.4773821
Published: January 2013
View articletitled, How well can polarization models of pairwise nonadditive forces describe liquid water?
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Includes: Supplementary data
Journal Articles

Rovibrational and tunneling states of the benzene dimer; an ab initio study

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Ad van der Avoird, Rob van Harrevelt, Claude Leforestier, Rafał Podeszwa, Krzysztof Szalewicz, P. R. Bunker, Gert von Helden, Melanie Schnell, Gerard Meijer
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1504, 512–515 (2012)
https://doi.org/10.1063/1.4771752
Published: December 2012
View articletitled, Rovibrational and tunneling states of the benzene dimer; an ab initio study
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Journal Articles

Second virial coefficients of H2 and its isotopologues from a six-dimensional potential

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Giovanni Garberoglio, Piotr Jankowski, Krzysztof Szalewicz, Allan H. Harvey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 137, 154308 (2012)
https://doi.org/10.1063/1.4757565
Published: October 2012
View articletitled, Second virial coefficients of H2 and its isotopologues from a six-dimensional potential
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Includes: Supplementary data
Journal Articles

Spectra of water dimer from a new ab initio potential with flexible monomers

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Claude Leforestier, Krzysztof Szalewicz, Ad van der Avoird
Journal: The Journal of Chemical Physics
J. Chem. Phys. 137, 014305 (2012)
https://doi.org/10.1063/1.4722338
Published: July 2012
View articletitled, Spectra of water dimer from a new ab initio potential with flexible monomers
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Journal Articles

Effects of adiabatic, relativistic, and quantum electrodynamics interactions on the pair potential and thermophysical properties of helium

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Wojciech Cencek, Michał Przybytek, Jacek Komasa, James B. Mehl, Bogumił Jeziorski, Krzysztof Szalewicz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 136, 224303 (2012)
https://doi.org/10.1063/1.4712218
Published: June 2012
View articletitled, Effects of adiabatic, relativistic, and quantum electrodynamics interactions on the pair potential and thermophysical properties of helium
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Includes: Supplementary data
Journal Articles

Communication: Density functional theory overcomes the failure of predicting intermolecular interaction energies

Free
Rafał Podeszwa, Krzysztof Szalewicz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 136, 161102 (2012)
https://doi.org/10.1063/1.4707166
Published: April 2012
View articletitled, Communication: Density functional theory overcomes the failure of predicting intermolecular interaction energies
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Includes: Supplementary data