Podeszwa R - Search Results

1

Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations.

Misquitta AJ, Podeszwa R, Jeziorski B, Szalewicz K. Misquitta AJ, et al. Among authors: podeszwa r. J Chem Phys. 2005 Dec 1;123(21):214103. doi: 10.1063/1.2135288. J Chem Phys. 2005. PMID: 16356035

2

Three-body symmetry-adapted perturbation theory based on Kohn-Sham description of the monomers.

Podeszwa R, Szalewicz K. Podeszwa R, et al. J Chem Phys. 2007 May 21;126(19):194101. doi: 10.1063/1.2733648. J Chem Phys. 2007. PMID: 17523792

3

Potential energy surface for cyclotrimethylene trinitramine dimer from symmetry-adapted perturbation theory.

Podeszwa R, Bukowski R, Rice BM, Szalewicz K. Podeszwa R, et al. Phys Chem Chem Phys. 2007 Nov 7;9(41):5561-9. doi: 10.1039/b709192c. Epub 2007 Aug 23. Phys Chem Chem Phys. 2007. PMID: 17957312

4

Symmetry-adapted perturbation theory utilizing density functional description of monomers for high-spin open-shell complexes.

Zuchowski PS, Podeszwa R, Moszyński R, Jeziorski B, Szalewicz K. Zuchowski PS, et al. Among authors: podeszwa r. J Chem Phys. 2008 Aug 28;129(8):084101. doi: 10.1063/1.2968556. J Chem Phys. 2008. PMID: 19044812

5

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

Podeszwa R, Szalewicz K. Podeszwa R, et al. J Chem Phys. 2012 Apr 28;136(16):161102. doi: 10.1063/1.4707166. J Chem Phys. 2012. PMID: 22559463

6

Localized overlap algorithm for unexpanded dispersion energies.

Rob F, Misquitta AJ, Podeszwa R, Szalewicz K. Rob F, et al. Among authors: podeszwa r. J Chem Phys. 2014 Mar 21;140(11):114304. doi: 10.1063/1.4867969. J Chem Phys. 2014. PMID: 24655177

7

Efficient Calculations of Dispersion Energies for Nanoscale Systems from Coupled Density Response Functions.

Podeszwa R, Cencek W, Szalewicz K. Podeszwa R, et al. J Chem Theory Comput. 2012 Jun 12;8(6):1963-9. doi: 10.1021/ct300200m. Epub 2012 May 2. J Chem Theory Comput. 2012. PMID: 26593831

8

Density-Fitting Method in Symmetry-Adapted Perturbation Theory Based on Kohn-Sham Description of Monomers.

Podeszwa R, Bukowski R, Szalewicz K. Podeszwa R, et al. J Chem Theory Comput. 2006 Mar;2(2):400-12. doi: 10.1021/ct050304h. J Chem Theory Comput. 2006. PMID: 26626527

9

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

Taylor DE, Ángyán JG, Galli G, Zhang C, Gygi F, Hirao K, Song JW, Rahul K, Anatole von Lilienfeld O, Podeszwa R, Bulik IW, Henderson TM, Scuseria GE, Toulouse J, Peverati R, Truhlar DG, Szalewicz K. Taylor DE, et al. Among authors: podeszwa r. J Chem Phys. 2016 Sep 28;145(12):124105. doi: 10.1063/1.4961095. J Chem Phys. 2016. PMID: 27782652

10

SAPT codes for calculations of intermolecular interaction energies.

Garcia J, Podeszwa R, Szalewicz K. Garcia J, et al. Among authors: podeszwa r. J Chem Phys. 2020 May 14;152(18):184109. doi: 10.1063/5.0005093. J Chem Phys. 2020. PMID: 32414261

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