54 Publications (Page 1 of 3)
2021
Efficient Density-Fitted Explicitly Correlated Dispersion and Exchange Dispersion Energies.
Kodrycka, Monika and Patkowski, Konrad
Journal of chemical theory and computation, February 19, 2021. | Journal Article
 
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, Konrad
The journal of physical chemistry. A, February 23, 2021. | Journal Article
 
Nonapproximated third-order exchange induction energy in symmetry-adapted perturbation theory.
Waldrop, Jonathan M and Patkowski, Konrad
The Journal of chemical physics, vol. 154, (no. 2), pp. 024103, January 14, 2021. | Journal Article
2020
Ab Initio Study of Chiral Discrimination in the Glycidol Dimer.
Hemmati, Reza and Patkowski, Konrad
The journal of physical chemistry. A, November 4, 2020. | Journal Article
 
Interactions of CO2 with cluster models of metal-organic frameworks.
Waldrop, Jonathan M and Patkowski, Konrad
Journal of computational chemistry, vol. 41, (no. 23), pp. 2066-2083, September 5, 2020. | Journal Article
2019
Chiral Self Recognition: Interactions in Propylene Oxide Complexes.
Hemmati, Reza and Patkowski, Konrad
The journal of physical chemistry. A, September 30, 2019. | Journal Article
 
Explicitly Correlated Dispersion and Exchange Dispersion Energies in Symmetry-Adapted Perturbation Theory.
Kodrycka, Monika⋅Holzer, Christof⋅Klopper, Wim and Patkowski, Konrad
Journal of chemical theory and computation, October 3, 2019. | Journal Article
 
Heats of formation and thermal stability of substituted 1,1′‐Azobis(tetrazole) compounds with an extended nitrogen chain
Pimienta, Ian and Patkowski, Konrad
International Journal of Quantum Chemistry, vol. 119, (no. 4), pp. n/a, February 15, 2019. | Journal Article
 
Platinum, gold, and silver standards of intermolecular interaction energy calculations
Kodrycka, Monika and Patkowski, Konrad
The Journal of Chemical Physics, vol. 151, (no. 7), pp. 070901, 20190821. | Journal Article
 
Recent developments in symmetry‐adapted perturbation theory
Patkowski, Konrad
WIREs Computational Molecular Science, 2019-11-28. | Journal Article
 
Spin splittings from first-order symmetry-adapted perturbation theory without single-exchange approximation
Waldrop, Jonathan M and Patkowski, Konrad
The Journal of Chemical Physics, vol. 150, (no. 7), pp. 074109, 20190221. | Journal Article
2018
Accurate virial coefficients of gaseous krypton from state-of-the-art ab initio potential and polarizability of the krypton dimer
Song, Bo⋅Waldrop, Jonathan M⋅Wang, Xiaopo and Patkowski, Konrad
The Journal of Chemical Physics, vol. 148, (no. 2), pp. 024306, 20180114. | Journal Article
 
First-order symmetry-adapted perturbation theory for multiplet splittings.
Patkowski, Konrad⋅Żuchowski, Piotr S and Smith, Daniel G A
The Journal of chemical physics, vol. 148, (no. 16), pp. 164110, April 28, 2018. | Journal Article
 
Improving "Silver-Standard" Benchmark Interaction Energies with Bond Functions.
Dutta, Narendra Nath and Patkowski, Konrad
Journal of chemical theory and computation, May 30, 2018. | Journal Article
 
P si 4N um P y : An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
Smith, 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. | Journal Article
2017
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
Parrish, 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 David
Journal of Chemical Theory and Computation, vol. 13, (no. 7), pp. 3197, 20170711. | Journal Article
 
Rovibrational line-shape parameters for H2 in He and new H2-He potential energy surface
Thibault, Franck⋅Patkowski, Konrad⋅Żuchowski, Piotr S⋅Jóźwiak, Hubert⋅Ciuryło, Roman and Wcisło, Piotr
Journal of Quantitative Spectroscopy and Radiative Transfer, vol. 202, pp. 320, November 2017. | Journal Article
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 David
The journal of physical chemistry letters, vol. 7, (no. 12), pp. 2197-2203, June 16, 2016. | Journal Article
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, Xiaopo
The Journal of chemical physics, vol. 142, (no. 20), pp. 204307, May 28, 2015. | Journal Article
 
An accurate benchmark description of the interactions between carbon dioxide and polyheterocyclic aromatic compounds containing nitrogen.
Li, Sicheng⋅Smith, Daniel G A and Patkowski, Konrad
Physical chemistry chemical physics : PCCP, vol. 17, (no. 25), pp. 16560-16574, July 7, 2015. | Journal Article
 
Benchmarking the CO2 Adsorption Energy on Carbon Nanotubes
Smith, Daniel G. A and Patkowski, Konrad
The Journal of Physical Chemistry C, vol. 119, (no. 9), pp. 4948, 20150305. | Journal Article
2014
Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies
Smith, Daniel G. A⋅Jankowski, Piotr⋅Slawik, Michał⋅Witek, Henryk A and Patkowski, Konrad
Journal of Chemical Theory and Computation, vol. 10, (no. 8), pp. 3150, 20140812. | Journal Article
 
Fully Quantum Cross Second Virial Coefficients for the Three-Dimensional He–H $$_{2}$$ 2 Pair
Garberoglio, Giovanni⋅Patkowski, Konrad and Harvey, Allan
International Journal of Thermophysics, vol. 35, (no. 8), pp. 1449, 20140800. | Journal Article
 
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 C
The journal of physical chemistry. A, vol. 118, (no. 33), pp. 6351-6360, August 21, 2014. | Journal Article
 
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. | Journal Article