327 related articles for article (PubMed ID: 20387929)
1. Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters.
Wang FF; Jenness G; Al-Saidi WA; Jordan KD
J Chem Phys; 2010 Apr; 132(13):134303. PubMed ID: 20387929
[TBL] [Abstract][Full Text] [Related]
2. 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
J Chem Phys; 2005 Dec; 123(21):214103. PubMed ID: 16356035
[TBL] [Abstract][Full Text] [Related]
3. Theoretical study of properties of H bonds and intermolecular interactions in linear cis-,trans-cyclotriazane clusters (n = 2-8).
Song HJ; Xiao HM; Dong HS
J Chem Phys; 2006 Feb; 124(7):74317. PubMed ID: 16497046
[TBL] [Abstract][Full Text] [Related]
4. Cooperative effects, strengths of hydrogen bonds, and intermolecular interactions in circular cis, trans-cyclotriazane clusters (n = 3-8).
Song HJ; Xiao HM; Dong HS
J Chem Phys; 2006 Aug; 125(7):074308. PubMed ID: 16942340
[TBL] [Abstract][Full Text] [Related]
5. Benchmark calculations of water-acene interaction energies: Extrapolation to the water-graphene limit and assessment of dispersion-corrected DFT methods.
Jenness GR; Karalti O; Jordan KD
Phys Chem Chem Phys; 2010 Jun; 12(24):6375-81. PubMed ID: 20414490
[TBL] [Abstract][Full Text] [Related]
6. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions.
Santra B; Michaelides A; Fuchs M; Tkatchenko A; Filippi C; Scheffler M
J Chem Phys; 2008 Nov; 129(19):194111. PubMed ID: 19026049
[TBL] [Abstract][Full Text] [Related]
7. Third-order interactions in symmetry-adapted perturbation theory.
Patkowski K; Szalewicz K; Jeziorski B
J Chem Phys; 2006 Oct; 125(15):154107. PubMed ID: 17059239
[TBL] [Abstract][Full Text] [Related]
8. Evaluation of theoretical approaches for describing the interaction of water with linear acenes.
Jenness GR; Karalti O; Al-Saidi WA; Jordan KD
J Phys Chem A; 2011 Jun; 115(23):5955-64. PubMed ID: 21410273
[TBL] [Abstract][Full Text] [Related]
9. On the accuracy of DFT-SAPT, MP2, SCS-MP2, MP2C, and DFT+Disp methods for the interaction energies of endohedral complexes of the C(60) fullerene with a rare gas atom.
Hesselmann A; Korona T
Phys Chem Chem Phys; 2011 Jan; 13(2):732-43. PubMed ID: 21046038
[TBL] [Abstract][Full Text] [Related]
10. The nature of interactions between clusters of Mg and Zn with HCN from symmetry-adapted perturbation theory based of DFT.
Snyder DN; Szcześniak MM; Chałasiński G
J Chem Phys; 2009 Jun; 130(22):224704. PubMed ID: 19530781
[TBL] [Abstract][Full Text] [Related]
11. Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers.
Dahlke EE; Olson RM; Leverentz HR; Truhlar DG
J Phys Chem A; 2008 May; 112(17):3976-84. PubMed ID: 18393474
[TBL] [Abstract][Full Text] [Related]
12. Natural energy decomposition analysis: extension to density functional methods and analysis of cooperative effects in water clusters.
Glendening ED
J Phys Chem A; 2005 Dec; 109(51):11936-40. PubMed ID: 16366646
[TBL] [Abstract][Full Text] [Related]
13. Comparison of intermolecular interaction energies from SAPT and DFT including empirical dispersion contributions.
Hesselmann A
J Phys Chem A; 2011 Oct; 115(41):11321-30. PubMed ID: 21806071
[TBL] [Abstract][Full Text] [Related]
14. Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer.
Pitonák M; Riley KE; Neogrády P; Hobza P
Chemphyschem; 2008 Aug; 9(11):1636-44. PubMed ID: 18574830
[TBL] [Abstract][Full Text] [Related]
15. Cooperativity in noncovalent interactions of biologically relevant molecules.
Antony J; Brüske B; Grimme S
Phys Chem Chem Phys; 2009 Oct; 11(38):8440-7. PubMed ID: 19774274
[TBL] [Abstract][Full Text] [Related]
16. How accurate is the density functional theory combined with symmetry-adapted perturbation theory approach for CH-pi and pi-pi interactions? A comparison to supermolecular calculations for the acetylene-benzene dimer.
Tekin A; Jansen G
Phys Chem Chem Phys; 2007 Apr; 9(14):1680-7. PubMed ID: 17396179
[TBL] [Abstract][Full Text] [Related]
17. Interaction energies between glycopeptide antibiotics and substrates in complexes determined by X-ray crystallography: application of a theoretical databank of aspherical atoms and a symmetry-adapted perturbation theory-based set of interatomic potentials.
Li X; Volkov AV; Szalewicz K; Coppens P
Acta Crystallogr D Biol Crystallogr; 2006 Jun; 62(Pt 6):639-47. PubMed ID: 16699191
[TBL] [Abstract][Full Text] [Related]
18. Three-body symmetry-adapted perturbation theory based on Kohn-Sham description of the monomers.
Podeszwa R; Szalewicz K
J Chem Phys; 2007 May; 126(19):194101. PubMed ID: 17523792
[TBL] [Abstract][Full Text] [Related]
19. Optical excitations of defects in realistic nanoscale silica clusters: comparing the performance of density functional theory using hybrid functionals with correlated wavefunction methods.
Zwijnenburg MA; Sousa C; Sokol AA; Bromley ST
J Chem Phys; 2008 Jul; 129(1):014706. PubMed ID: 18624495
[TBL] [Abstract][Full Text] [Related]
20. Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers.
Misquitta AJ; Szalewicz K
J Chem Phys; 2005 Jun; 122(21):214109. PubMed ID: 15974730
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]