Patkowski K - Search Results

1

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.

Parrish RM, Burns LA, Smith DGA, Simmonett AC, DePrince AE 3rd, Hohenstein EG, Bozkaya U, Sokolov AY, Di Remigio R, Richard RM, Gonthier JF, James AM, McAlexander HR, Kumar A, Saitow M, Wang X, Pritchard BP, Verma P, Schaefer HF 3rd, Patkowski K, King RA, Valeev EF, Evangelista FA, Turney JM, Crawford TD, Sherrill CD. Parrish RM, et al. Among authors: patkowski k. J Chem Theory Comput. 2017 Jul 11;13(7):3185-3197. doi: 10.1021/acs.jctc.7b00174. Epub 2017 Jun 6. J Chem Theory Comput. 2017. PMID: 28489372 Free PMC article.

2

Highly accurate potential energy surface for the He-H2 dimer.

Bakr BW, Smith DG, Patkowski K. Bakr BW, et al. Among authors: patkowski k. J Chem Phys. 2013 Oct 14;139(14):144305. doi: 10.1063/1.4824299. J Chem Phys. 2013. PMID: 24116617

3

Smith DG, Patkowski K, Trinh D, Balakrishnan N, Lee TG, Forrey RC, Yang BH, Stancil PC. Smith DG, et al. Among authors: patkowski k. J Phys Chem A. 2014 Aug 21;118(33):6351-60. doi: 10.1021/jp412048w. Epub 2014 Feb 14. J Phys Chem A. 2014. PMID: 24476383

4

An accurate benchmark description of the interactions between carbon dioxide and polyheterocyclic aromatic compounds containing nitrogen.

Li S, Smith DG, Patkowski K. Li S, et al. Among authors: patkowski k. Phys Chem Chem Phys. 2015 Jul 7;17(25):16560-74. doi: 10.1039/c5cp02365c. Epub 2015 Jun 9. Phys Chem Chem Phys. 2015. PMID: 26055458

5

Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies.

Smith DG, Jankowski P, Slawik M, Witek HA, Patkowski K. Smith DG, et al. Among authors: patkowski k. J Chem Theory Comput. 2014 Aug 12;10(8):3140-50. doi: 10.1021/ct500347q. J Chem Theory Comput. 2014. PMID: 26588285

6

Interactions between Methane and Polycyclic Aromatic Hydrocarbons: A High Accuracy Benchmark Study.

Smith DG, Patkowski K. Smith DG, et al. Among authors: patkowski k. J Chem Theory Comput. 2013 Jan 8;9(1):370-89. doi: 10.1021/ct3008809. Epub 2012 Nov 16. J Chem Theory Comput. 2013. PMID: 26589040

7

Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory.

Smith DG, Burns LA, Patkowski K, Sherrill CD. Smith DG, et al. Among authors: patkowski k. J Phys Chem Lett. 2016 Jun 16;7(12):2197-203. doi: 10.1021/acs.jpclett.6b00780. Epub 2016 May 27. J Phys Chem Lett. 2016. PMID: 27203625

8

First-order symmetry-adapted perturbation theory for multiplet splittings.

Patkowski K, Żuchowski PS, Smith DGA. Patkowski K, et al. J Chem Phys. 2018 Apr 28;148(16):164110. doi: 10.1063/1.5021891. J Chem Phys. 2018. PMID: 29716224

9

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

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, Takeshita TY, Alenaizan A, Neuhauser D, King RA, Simmonett AC, Turney JM, Schaefer HF, Evangelista FA, DePrince AE 3rd, Crawford TD, Patkowski K, Sherrill CD. Smith DGA, et al. Among authors: patkowski k. J Chem Theory Comput. 2018 Jul 10;14(7):3504-3511. doi: 10.1021/acs.jctc.8b00286. Epub 2018 Jun 11. J Chem Theory Comput. 2018. PMID: 29771539

10

Improving "Silver-Standard" Benchmark Interaction Energies with Bond Functions.

Dutta NN, Patkowski K. Dutta NN, et al. Among authors: patkowski k. J Chem Theory Comput. 2018 Jun 12;14(6):3053-3070. doi: 10.1021/acs.jctc.8b00204. Epub 2018 May 30. J Chem Theory Comput. 2018. PMID: 29772176

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