Szalewicz K - Search Results

1

Nine questions on energy decomposition analysis.

Andrés J, Ayers PW, Boto RA, Carbó-Dorca R, Chermette H, Cioslowski J, Contreras-García J, Cooper DL, Frenking G, Gatti C, Heidar-Zadeh F, Joubert L, Martín Pendás Á, Matito E, Mayer I, Misquitta AJ, Mo Y, Pilmé J, Popelier PLA, Rahm M, Ramos-Cordoba E, Salvador P, Schwarz WHE, Shahbazian S, Silvi B, Solà M, Szalewicz K, Tognetti V, Weinhold F, Zins ÉL. Andrés J, et al. Among authors: szalewicz k. J Comput Chem. 2019 Oct 5;40(26):2248-2283. doi: 10.1002/jcc.26003. Epub 2019 Jun 28. J Comput Chem. 2019. PMID: 31251411

2

Dispersion energy from density-functional theory description of monomers.

Misquitta AJ, Jeziorski B, Szalewicz K. Misquitta AJ, et al. Among authors: szalewicz k. Phys Rev Lett. 2003 Jul 18;91(3):033201. doi: 10.1103/PhysRevLett.91.033201. Epub 2003 Jul 17. Phys Rev Lett. 2003. PMID: 12906414

3

Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers.

Misquitta AJ, Szalewicz K. Misquitta AJ, et al. Among authors: szalewicz k. J Chem Phys. 2005 Jun 1;122(21):214109. doi: 10.1063/1.1924593. J Chem Phys. 2005. PMID: 15974730

4

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: szalewicz k. J Chem Phys. 2005 Dec 1;123(21):214103. doi: 10.1063/1.2135288. J Chem Phys. 2005. PMID: 16356035

5

Localized overlap algorithm for unexpanded dispersion energies.

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

6

Potential energy surface for the benzene dimer and perturbational analysis of pi-pi interactions.

Podeszwa R, Bukowski R, Szalewicz K. Podeszwa R, et al. Among authors: szalewicz k. J Phys Chem A. 2006 Aug 31;110(34):10345-54. doi: 10.1021/jp064095o. J Phys Chem A. 2006. PMID: 16928128

7

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

Podeszwa R, Bukowski R, Rice BM, Szalewicz K. Podeszwa R, et al. Among authors: szalewicz k. 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

8

Ab Initio Extended Hartree-Fock plus Dispersion Method Applied to Dimers with Hundreds of Atoms.

Garcia J, Szalewicz K. Garcia J, et al. Among authors: szalewicz k. J Phys Chem A. 2020 Feb 13;124(6):1196-1203. doi: 10.1021/acs.jpca.9b11900. Epub 2020 Jan 30. J Phys Chem A. 2020. PMID: 31961678

9

Interactions in diatomic dimers involving closed-shell metals.

Patkowski K, Podeszwa R, Szalewicz K. Patkowski K, et al. Among authors: szalewicz k. J Phys Chem A. 2007 Dec 13;111(49):12822-38. doi: 10.1021/jp076412c. Epub 2007 Nov 20. J Phys Chem A. 2007. PMID: 18020431

10

Three-body nonadditive potential for argon with estimated uncertainties and third virial coefficient.

Cencek W, Garberoglio G, Harvey AH, McLinden MO, Szalewicz K. Cencek W, et al. Among authors: szalewicz k. J Phys Chem A. 2013 Aug 15;117(32):7542-52. doi: 10.1021/jp4018579. Epub 2013 May 28. J Phys Chem A. 2013. PMID: 23656531

Values of the third virial coefficient C(T) with full account of quantum effects were computed from 80 to 10000 K by a path-integral Monte Carlo method. The calculation made use of an existing high-quality pair potential [Patkowski, K.; Szalewicz, K. . …

Values of the third virial coefficient C(T) with full account of quantum effects were computed from 80 to 10000 K by a path-integral …

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