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Konrad Patkowski - Publications

Affiliations: 
Chemistry Auburn University, Auburn, AL, United States 
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57 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Ochieng SA, Patkowski K. Accurate three-body noncovalent interactions: the insights from energy decomposition. Physical Chemistry Chemical Physics : Pccp. 25: 28621-28637. PMID 37874287 DOI: 10.1039/d3cp03938b  0.396
2022 Luu D, Patkowski K. Overcoming Artificial Multipoles in Intramolecular Symmetry-Adapted Perturbation Theory. The Journal of Physical Chemistry. A. 127: 356-377. PMID 36563050 DOI: 10.1021/acs.jpca.2c06465  0.377
2021 Kodrycka M, Patkowski K. Efficient Density-Fitted Explicitly Correlated Dispersion and Exchange Dispersion Energies. Journal of Chemical Theory and Computation. 17: 1435-1456. PMID 33606539 DOI: 10.1021/acs.jctc.0c01158  0.31
2021 Waldrop JM, Patkowski K. Nonapproximated third-order exchange induction energy in symmetry-adapted perturbation theory. The Journal of Chemical Physics. 154: 024103. PMID 33445897 DOI: 10.1063/5.0035050  0.392
2020 Hemmati R, Patkowski K. Ab Initio Study of Chiral Discrimination in the Glycidol Dimer. The Journal of Physical Chemistry. A. PMID 33146519 DOI: 10.1021/acs.jpca.0c07764  0.345
2020 Kodrycka M, Holzer C, Klopper W, Patkowski K. Correction to Explicitly Correlated Dispersion and Exchange Dispersion Energies in Symmetry-Adapted Perturbation Theory. Journal of Chemical Theory and Computation. PMID 33035056 DOI: 10.1021/acs.jctc.0c01011  0.336
2020 Waldrop JM, Patkowski K. Interactions of CO with cluster models of metal-organic frameworks. Journal of Computational Chemistry. 41: 2066-2083. PMID 32649798 DOI: 10.1002/Jcc.26377  0.505
2020 Smith DGA, Burns LA, Simmonett AC, Parrish RM, Schieber MC, Galvelis R, Kraus P, Kruse H, Di Remigio R, Alenaizan A, James AM, Lehtola S, Misiewicz JP, Scheurer M, Shaw RA, ... ... Patkowski K, et al. Psi4 1.4: Open-source software for high-throughput quantum chemistry. The Journal of Chemical Physics. 152: 184108. PMID 32414239 DOI: 10.1063/5.0006002  0.591
2020 Słowiński M, Thibault F, Tan Y, Wang J, Liu A, Hu S, Kassi S, Campargue A, Konefał M, Jóźwiak H, Patkowski K, Żuchowski P, Ciuryło R, Lisak D, Wcisło P. H2 -He collisions: Ab initio theory meets cavity-enhanced spectra Physical Review A. 101. DOI: 10.1103/Physreva.101.052705  0.36
2019 Hemmati R, Patkowski K. Chiral Self Recognition: Interactions in Propylene Oxide Complexes. The Journal of Physical Chemistry. A. PMID 31525971 DOI: 10.1021/Acs.Jpca.9B06028  0.516
2019 Kodrycka M, Holzer C, Klopper W, Patkowski K. Explicitly correlated dispersion and exchange dispersion energies in symmetry-adapted perturbation theory. Journal of Chemical Theory and Computation. PMID 31503481 DOI: 10.1021/Acs.Jctc.9B00547  0.449
2019 Kodrycka M, Patkowski K. Platinum, gold, and silver standards of intermolecular interaction energy calculations. The Journal of Chemical Physics. 151: 070901. PMID 31438688 DOI: 10.1063/1.5116151  0.538
2019 Waldrop JM, Patkowski K. Spin splittings from first-order symmetry-adapted perturbation theory without single-exchange approximation. The Journal of Chemical Physics. 150: 074109. PMID 30795682 DOI: 10.1063/1.5086079  0.362
2019 Patkowski K. Recent developments in symmetry‐adapted perturbation theory Wires Computational Molecular Science. 10. DOI: 10.1002/Wcms.1452  0.339
2018 Dutta NN, Patkowski K. Improving "silver-standard" benchmark interaction energies with bond functions. Journal of Chemical Theory and Computation. PMID 29772176 DOI: 10.1021/Acs.Jctc.8B00204  0.488
2018 Smith DGA, Burns LA, Sirianni DA, Nascimento DR, Kumar A, James AM, Schriber JB, Zhang T, Zhang B, Abbott AS, Berquist EJ, Lechner MH, Cunha LA, Heide AG, Waldrop JM, ... ... Patkowski K, et al. Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development. Journal of Chemical Theory and Computation. PMID 29771539 DOI: 10.1021/Acs.Jctc.8B00286  0.563
2018 Patkowski K, Żuchowski PS, Smith DGA. First-order symmetry-adapted perturbation theory for multiplet splittings. The Journal of Chemical Physics. 148: 164110. PMID 29716224 DOI: 10.1063/1.5021891  0.415
2018 Song B, Waldrop JM, Wang X, Patkowski K. Accurate virial coefficients of gaseous krypton from state-of-the-art ab initio potential and polarizability of the krypton dimer. The Journal of Chemical Physics. 148: 024306. PMID 29331117 DOI: 10.1063/1.5006970  0.438
2017 Parrish RM, Burns LA, Smith DGA, Simmonett AC, DePrince AE, Hohenstein EG, Bozkaya U, Sokolov AY, Di Remigio R, Richard RM, Gonthier JF, James AM, McAlexander HR, Kumar A, Saitow M, ... ... Patkowski K, et al. Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability. Journal of Chemical Theory and Computation. PMID 28489372 DOI: 10.1021/Acs.Jctc.7B00174  0.615
2017 Thibault F, Patkowski K, Żuchowski PS, Jóźwiak H, Ciuryło R, Wcisło P. Rovibrational line-shape parameters for H2 in He and new H2-He potential energy surface Journal of Quantitative Spectroscopy and Radiative Transfer. 202: 308-320. DOI: 10.1016/J.Jqsrt.2017.08.014  0.339
2017 Patkowski K. Chapter One - Benchmark Databases of Intermolecular Interaction Energies: Design, Construction, and Significance Annual Reports in Computational Chemistry. 13: 3-91. DOI: 10.1016/Bs.Arcc.2017.06.004  0.512
2016 Smith DG, Burns LA, Patkowski K, Sherrill CD. Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory. The Journal of Physical Chemistry Letters. PMID 27203625 DOI: 10.1021/Acs.Jpclett.6B00780  0.645
2015 Li S, Smith DG, Patkowski K. An accurate benchmark description of the interactions between carbon dioxide and polyheterocyclic aromatic compounds containing nitrogen. Physical Chemistry Chemical Physics : Pccp. 17: 16560-74. PMID 26055458 DOI: 10.1039/C5Cp02365C  0.611
2015 Waldrop JM, Song B, Patkowski K, Wang X. Accurate ab initio potential for the krypton dimer and transport properties of the low-density krypton gas. The Journal of Chemical Physics. 142: 204307. PMID 26026447 DOI: 10.1063/1.4921623  0.417
2015 Smith DGA, Patkowski K. Benchmarking the CO2 Adsorption Energy on Carbon Nanotubes The Journal of Physical Chemistry C. 119: 4934-4948. DOI: 10.1021/Jp512926N  0.502
2014 Smith DG, Jankowski P, Slawik M, Witek HA, Patkowski K. Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies. Journal of Chemical Theory and Computation. 10: 3140-50. PMID 26588285 DOI: 10.1021/Ct500347Q  0.634
2014 Smith DG, Patkowski K, Trinh D, Balakrishnan N, Lee TG, Forrey RC, Yang BH, Stancil PC. Highly correlated electronic structure calculations of the He-C3 van der Waals complex and collision-induced rotational transitions of C3. The Journal of Physical Chemistry. A. 118: 6351-60. PMID 24476383 DOI: 10.1021/Jp412048W  0.594
2014 Garberoglio G, Patkowski K, Harvey AH. Fully quantum cross second virial coefficients for the three-dimensional He-H2 pair International Journal of Thermophysics. 35: 1435-1449. DOI: 10.1007/S10765-014-1729-7  0.392
2013 Smith DG, Patkowski K. Interactions between Methane and Polycyclic Aromatic Hydrocarbons: A High Accuracy Benchmark Study. Journal of Chemical Theory and Computation. 9: 370-89. PMID 26589040 DOI: 10.1021/Ct3008809  0.668
2013 Bakr BW, Smith DG, Patkowski K. Highly accurate potential energy surface for the He-H2 dimer. The Journal of Chemical Physics. 139: 144305. PMID 24116617 DOI: 10.1063/1.4824299  0.59
2013 Patkowski K. Basis set converged weak interaction energies from conventional and explicitly correlated coupled-cluster approach. The Journal of Chemical Physics. 138: 154101. PMID 23614406 DOI: 10.1063/1.4800981  0.479
2013 Smith DGA, Patkowski K. Toward an Accurate Description of Methane Physisorption on Carbon Nanotubes The Journal of Physical Chemistry C. 118: 544-550. DOI: 10.1021/Jp410826P  0.412
2012 Patkowski K. On the accuracy of explicitly correlated coupled-cluster interaction energies--have orbital results been beaten yet? The Journal of Chemical Physics. 137: 034103. PMID 22830679 DOI: 10.1063/1.4734597  0.463
2010 Patkowski K, Szalewicz K. Argon pair potential at basis set and excitation limits. The Journal of Chemical Physics. 133: 094304. PMID 20831315 DOI: 10.1063/1.3478513  0.536
2010 Podeszwa R, Patkowski K, Szalewicz K. Improved interaction energy benchmarks for dimers of biological relevance. Physical Chemistry Chemical Physics : Pccp. 12: 5974-9. PMID 20449509 DOI: 10.1039/B926808A  0.472
2010 Podeszwa R, Pernal K, Patkowski K, Szalewicz K. Extension of the Hartree-Fock plus dispersion method by first-order correlation effects Journal of Physical Chemistry Letters. 1: 550-555. DOI: 10.1021/Jz9002444  0.483
2010 Patkowski K, Szalewicz K, Jeziorski B. Orbital relaxation and the third-order induction energy in symmetry-adapted perturbation theory Theoretical Chemistry Accounts. 127: 211-221. DOI: 10.1007/S00214-010-0748-0  0.526
2009 Pernal K, Podeszwa R, Patkowski K, Szalewicz K. Dispersionless density functional theory. Physical Review Letters. 103: 263201. PMID 20366310 DOI: 10.1103/Physrevlett.103.263201  0.512
2009 Patkowski K, Spirko V, Szalewicz K. On the elusive twelfth vibrational state of beryllium dimer. Science (New York, N.Y.). 326: 1382-4. PMID 19965753 DOI: 10.1126/Science.1181017  0.404
2009 Cencek W, Patkowski K, Szalewicz K. Full-configuration-interaction calculation of three-body nonadditive contribution to helium interaction potential. The Journal of Chemical Physics. 131: 064105. PMID 19691376 DOI: 10.1063/1.3204319  0.497
2008 Patkowski K, Cencek W, Jankowski P, Szalewicz K, Mehl JB, Garberoglio G, Harvey AH. Potential energy surface for interactions between two hydrogen molecules. The Journal of Chemical Physics. 129: 094304. PMID 19044867 DOI: 10.1063/1.2975220  0.559
2008 Jeziorska M, Cencek W, Patkowski K, Jeziorski B, Szalewicz K. Complete basis set extrapolations of dispersion, exchange, and coupled-clusters contributions to the interaction energy: A helium dimer study International Journal of Quantum Chemistry. 108: 2053-2075. DOI: 10.1002/Qua.21722  0.496
2007 Patkowski K, Podeszwa R, Szalewicz K. Interactions in diatomic dimers involving closed-shell metals. The Journal of Physical Chemistry. A. 111: 12822-38. PMID 18020431 DOI: 10.1021/Jp076412C  0.535
2007 Patkowski K, Szalewicz K. Frozen core and effective core potentials in symmetry-adapted perturbation theory. The Journal of Chemical Physics. 127: 164103. PMID 17979315 DOI: 10.1063/1.2784391  0.52
2007 Jeziorska M, Cencek W, Patkowski K, Jeziorski B, Szalewicz K. Pair potential for helium from symmetry-adapted perturbation theory calculations and from supermolecular data. The Journal of Chemical Physics. 127: 124303. PMID 17902899 DOI: 10.1063/1.2770721  0.49
2007 Patkowski K, Cencek W, Jeziorska M, Jeziorski B, Szalewicz K. Accurate pair interaction energies for helium from supermolecular Gaussian geminal calculations. The Journal of Physical Chemistry. A. 111: 7611-23. PMID 17550239 DOI: 10.1021/Jp071437X  0.572
2006 Patkowski K, Szalewicz K, Jeziorski B. Third-order interactions in symmetry-adapted perturbation theory. The Journal of Chemical Physics. 125: 154107. PMID 17059239 DOI: 10.1063/1.2358353  0.469
2006 Bukowski R, Cencek W, Patkowski K, Jankowski P, Jeziorska M, Kołaski M, Szalewicz K. Portable parallel implementation of symmetry-adapted perturbation theory code Molecular Physics. 104: 2241-2262. DOI: 10.1080/00268970600693395  0.363
2005 Patkowski K, Murdachaew G, Fou CM, Szalewicz K. Accurate ab initio potential for argon dimer including highly repulsive region Molecular Physics. 103: 2031-2045. DOI: 10.1080/00268970500130241  0.456
2005 Szalewicz K, Patkowski K, Jeziorski B. Intermolecular interactions via perturbation theory: From diatoms to biomolecules Structure and Bonding. 116: 43-117. DOI: 10.1007/430_004  0.365
2004 Patkowski K, Jeziorski B, Szalewicz K. Unified treatment of chemical and van der Waals forces via symmetry-adapted perturbation expansion. The Journal of Chemical Physics. 120: 6849-62. PMID 15267584 DOI: 10.1063/1.1676119  0.542
2004 Przybytek M, Patkowski K, Jeziorski B. Convergence Behavior of Symmetry-Adapted Perturbation Expansions for Excited States. A Model Study of Interactions Involving a Triplet Helium Atom Collection of Czechoslovak Chemical Communications. 69: 141-176. DOI: 10.1135/Cccc20040141  0.461
2002 Brudermann J, Steinbach C, Buck U, Patkowski K, Moszynski R. Elastic and rotationally inelastic differential cross sections for He+H2O collisions The Journal of Chemical Physics. 117: 11166-11174. DOI: 10.1063/1.1521726  0.321
2002 Patkowski K, Jeziorski B, Korona T, Szalewicz K. Symmetry-forcing procedure and convergence behavior of perturbation expansions for molecular interaction energies Journal of Chemical Physics. 117: 5124-5134. DOI: 10.1063/1.1499488  0.386
2002 Patkowski K, Korona T, Moszynski R, Jeziorski B, Szalewicz K. Ab initio potential energy surface and second virial coefficient for He-H2O complex Journal of Molecular Structure: Theochem. 591: 231-243. DOI: 10.1016/S0166-1280(02)00244-0  0.4
2001 Patkowski K, Korona T, Jeziorski B. Convergence behavior of the symmetry-adapted perturbation theory for states submerged in Pauli forbidden continuum The Journal of Chemical Physics. 115: 1137-1152. DOI: 10.1063/1.1379330  0.497
2001 Patkowski K, Jeziorski B, Szalewicz K. Symmetry-adapted perturbation theory with regularized coulomb potential Journal of Molecular Structure: Theochem. 547: 293-307. DOI: 10.1016/S0166-1280(01)00478-X  0.47
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