54 Publications (Page 1 of 3)
2021
Efficient Density-Fitted Explicitly Correlated Dispersion and Exchange Dispersion Energies.Kodrycka, Monika and Patkowski, KonradJournal of chemical theory and computation, February 19, 2021.
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Extension of an Atom-Atom Dispersion Function to Halogen Bonds and Its Use for Rational Design of Drugs and Biocatalysts.Jedwabny, Wiktoria⋅Dyguda-Kazimierowicz, Edyta⋅Pernal, Katarzyna⋅Szalewicz, Krzysztof and Patkowski, KonradThe journal of physical chemistry. A, February 23, 2021.
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Nonapproximated third-order exchange induction energy in symmetry-adapted perturbation theory.Waldrop, Jonathan M and Patkowski, KonradThe Journal of chemical physics, vol. 154, (no. 2), pp. 024103, January 14, 2021.
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2020
Ab Initio Study of Chiral Discrimination in the Glycidol Dimer.Hemmati, Reza and Patkowski, KonradThe journal of physical chemistry. A, November 4, 2020.
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Interactions of CO2 with cluster models of metal-organic frameworks.Waldrop, Jonathan M and Patkowski, KonradJournal of computational chemistry, vol. 41, (no. 23), pp. 2066-2083, September 5, 2020.
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2019
Chiral Self Recognition: Interactions in Propylene Oxide Complexes.Hemmati, Reza and Patkowski, KonradThe journal of physical chemistry. A, September 30, 2019.
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Explicitly Correlated Dispersion and Exchange Dispersion Energies in Symmetry-Adapted Perturbation Theory.Kodrycka, Monika⋅Holzer, Christof⋅Klopper, Wim and Patkowski, KonradJournal of chemical theory and computation, October 3, 2019.
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Heats of formation and thermal stability of substituted 1,1′‐Azobis(tetrazole) compounds with an extended nitrogen chainPimienta, Ian and Patkowski, KonradInternational Journal of Quantum Chemistry, vol. 119, (no. 4), pp. n/a, February 15, 2019.
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Platinum, gold, and silver standards of intermolecular interaction energy calculationsKodrycka, Monika and Patkowski, KonradThe Journal of Chemical Physics, vol. 151, (no. 7), pp. 070901, 20190821.
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Recent developments in symmetry‐adapted perturbation theoryPatkowski, KonradWIREs Computational Molecular Science, 2019-11-28.
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Spin splittings from first-order symmetry-adapted perturbation theory without single-exchange approximationWaldrop, Jonathan M and Patkowski, KonradThe Journal of Chemical Physics, vol. 150, (no. 7), pp. 074109, 20190221.
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2018
Accurate virial coefficients of gaseous krypton from state-of-the-art ab initio potential and polarizability of the krypton dimerSong, Bo⋅Waldrop, Jonathan M⋅Wang, Xiaopo and Patkowski, KonradThe Journal of Chemical Physics, vol. 148, (no. 2), pp. 024306, 20180114.
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First-order symmetry-adapted perturbation theory for multiplet splittings.Patkowski, Konrad⋅Żuchowski, Piotr S and Smith, Daniel G AThe Journal of chemical physics, vol. 148, (no. 16), pp. 164110, April 28, 2018.
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Improving "Silver-Standard" Benchmark Interaction Energies with Bond Functions.Dutta, Narendra Nath and Patkowski, KonradJournal of chemical theory and computation, May 30, 2018.
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P si 4N um P y : An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid DevelopmentSmith, Daniel⋅Burns, Lori⋅Sirianni, Dominic⋅Nascimento, Daniel⋅Kumar, Ashutosh⋅James, Andrew⋅Schriber, Jeffrey⋅Zhang, Tianyuan⋅Zhang, Boyi⋅Abbott, Adam⋅Berquist, Eric⋅Lechner, Marvin⋅Cunha, Leonardo⋅Heide, Alexander⋅Waldrop, Jonathan⋅Takeshita, Tyler⋅Alenaizan, Asem⋅Neuhauser, Daniel⋅King, Rollin⋅Simmonett, Andrew⋅Turney, Justin⋅Schaefer, Henry⋅Evangelista, Francesco⋅DePrince, A.⋅Crawford, T.⋅Patkowski, Konrad and Sherrill, C.Journal of Chemical Theory and Computation, vol. 14, (no. 7), 2018-05-17.
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2017
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and InteroperabilityParrish, Robert M⋅Parrish, Robert M⋅Burns, Lori A⋅Burns, Lori A⋅Smith, Daniel G. A⋅Smith, Daniel G A⋅Simmonett, Andrew C⋅Simmonett, Andrew C⋅DePrince, A. Eugene⋅DePrince, A Eugene⋅Hohenstein, Edward G⋅Hohenstein, Edward G⋅Bozkaya, Uğur⋅Bozkaya, Ugur⋅Sokolov, Alexander Yu⋅Sokolov, Alexander Yu⋅Di Remigio, Roberto⋅Di Remigio, Roberto⋅Richard, Ryan Matthew⋅Richard, Ryan M⋅Gonthier, Jérôme F⋅Gonthier, Jérôme F⋅James, Andrew M⋅James, Andrew M⋅McAlexander, Harley R⋅McAlexander, Harley R⋅Kumar, Ashutosh⋅Kumar, Ashutosh⋅Saitow, Masaaki⋅Saitow, Masaaki⋅Wang, Xiao⋅Wang, Xiao⋅Pritchard, Benjamin P⋅Pritchard, Benjamin P⋅Verma, Prakash⋅Verma, Prakash⋅Schaefer, Henry F⋅Schaefer, Henry F⋅Patkowski, Konrad⋅Patkowski, Konrad⋅King, Rollin A⋅King, Rollin A⋅Valeev, Edward F⋅Valeev, Edward F⋅Evangelista, Francesco A⋅Evangelista, Francesco A⋅Turney, Justin M⋅Turney, Justin M⋅Crawford, T. Daniel⋅Crawford, T Daniel⋅Sherrill, C. David and Sherrill, C DavidJournal of Chemical Theory and Computation, vol. 13, (no. 7), pp. 3197, 20170711.
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Rovibrational line-shape parameters for H2 in He and new H2-He potential energy surfaceThibault, Franck⋅Patkowski, Konrad⋅Żuchowski, Piotr S⋅Jóźwiak, Hubert⋅Ciuryło, Roman and Wcisło, PiotrJournal of Quantitative Spectroscopy and Radiative Transfer, vol. 202, pp. 320, November 2017.
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2016
Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory.Smith, Daniel G A⋅Burns, Lori A⋅Patkowski, Konrad and Sherrill, C DavidThe journal of physical chemistry letters, vol. 7, (no. 12), pp. 2197-2203, June 16, 2016.
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2015
Accurate ab initio potential for the krypton dimer and transport properties of the low-density krypton gas.Waldrop, Jonathan M⋅Song, Bo⋅Patkowski, Konrad and Wang, XiaopoThe Journal of chemical physics, vol. 142, (no. 20), pp. 204307, May 28, 2015.
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An accurate benchmark description of the interactions between carbon dioxide and polyheterocyclic aromatic compounds containing nitrogen.Li, Sicheng⋅Smith, Daniel G A and Patkowski, KonradPhysical chemistry chemical physics : PCCP, vol. 17, (no. 25), pp. 16560-16574, July 7, 2015.
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Benchmarking the CO2 Adsorption Energy on Carbon NanotubesSmith, Daniel G. A and Patkowski, KonradThe Journal of Physical Chemistry C, vol. 119, (no. 9), pp. 4948, 20150305.
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2014
Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction EnergiesSmith, Daniel G. A⋅Jankowski, Piotr⋅Slawik, Michał⋅Witek, Henryk A and Patkowski, KonradJournal of Chemical Theory and Computation, vol. 10, (no. 8), pp. 3150, 20140812.
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Fully Quantum Cross Second Virial Coefficients for the Three-Dimensional He–H $$_{2}$$ 2 PairGarberoglio, Giovanni⋅Patkowski, Konrad and Harvey, AllanInternational Journal of Thermophysics, vol. 35, (no. 8), pp. 1449, 20140800.
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Highly correlated electronic structure calculations of the He-C3 van der Waals complex and collision-induced rotational transitions of C3.Smith, Daniel G A⋅Patkowski, Konrad⋅Trinh, Duy⋅Balakrishnan, N⋅Lee, Teck-Ghee⋅Forrey, Robert C⋅Yang, B H and Stancil, P CThe journal of physical chemistry. A, vol. 118, (no. 33), pp. 6351-6360, August 21, 2014.
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Highly correlated electronic structure calculations of the He-[C.sub.3] van der Waals complex and collision-induced rotational transitions of [C.sub.3]Smith, Daniel⋅Patkowski, Konrad⋅Trinh, Duy⋅Balakrishnan, N.⋅Lee, Teck-Ghee⋅Forrey, Robert⋅Yang, B. and Stancil, P.Journal of Physical Chemistry A, vol. 118, (no. 33), pp. 6351, 20140821.
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