222 related articles for article (PubMed ID: 16942136)
1. Interaction potential for water dimer from symmetry-adapted perturbation theory based on density functional description of monomers.
Bukowski R; Szalewicz K; Groenenboom G; van der Avoird A
J Chem Phys; 2006 Jul; 125(4):44301. PubMed ID: 16942136
[TBL] [Abstract][Full Text] [Related]
2. Potential energy surface for cyclotrimethylene trinitramine dimer from symmetry-adapted perturbation theory.
Podeszwa R; Bukowski R; Rice BM; Szalewicz K
Phys Chem Chem Phys; 2007 Nov; 9(41):5561-9. PubMed ID: 17957312
[TBL] [Abstract][Full Text] [Related]
3. Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: a new efficient method to study intermolecular interaction energies.
Hesselmann A; Jansen G; Schütz M
J Chem Phys; 2005 Jan; 122(1):14103. PubMed ID: 15638638
[TBL] [Abstract][Full Text] [Related]
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
J Chem Phys; 2005 Dec; 123(21):214103. PubMed ID: 16356035
[TBL] [Abstract][Full Text] [Related]
5. 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]
6. Intermolecular forces and molecular dynamics simulation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) using symmetry adapted perturbation theory.
Taylor DE
J Phys Chem A; 2013 Apr; 117(16):3507-20. PubMed ID: 23565605
[TBL] [Abstract][Full Text] [Related]
7. 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]
8. Potential energy surface for the benzene dimer and perturbational analysis of pi-pi interactions.
Podeszwa R; Bukowski R; Szalewicz K
J Phys Chem A; 2006 Aug; 110(34):10345-54. PubMed ID: 16928128
[TBL] [Abstract][Full Text] [Related]
9. Vibration-rotation-tunneling states of the benzene dimer: an ab initio study.
van der Avoird A; Podeszwa R; Szalewicz K; Leforestier C; van Harrevelt R; Bunker PR; Schnell M; von Helden G; Meijer G
Phys Chem Chem Phys; 2010 Aug; 12(29):8219-40. PubMed ID: 20485846
[TBL] [Abstract][Full Text] [Related]
10. 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]
11. Potential energy surface and second virial coefficient of methane-water from ab initio calculations.
Akin-Ojo O; Szalewicz K
J Chem Phys; 2005 Oct; 123(13):134311. PubMed ID: 16223292
[TBL] [Abstract][Full Text] [Related]
12. New CO-CO interaction potential tested by rovibrational calculations.
Vissers GW; Hesselmann A; Jansen G; Wormer PE; van der Avoird A
J Chem Phys; 2005 Feb; 122(5):54306. PubMed ID: 15740321
[TBL] [Abstract][Full Text] [Related]
13. A molecular dynamics study of 1,1-diamino-2,2-dinitroethylene (FOX-7) crystal using a symmetry adapted perturbation theory-based intermolecular force field.
Taylor DE; Rob F; Rice BM; Podeszwa R; Szalewicz K
Phys Chem Chem Phys; 2011 Oct; 13(37):16629-36. PubMed ID: 21860866
[TBL] [Abstract][Full Text] [Related]
14. Determination of structure and properties of molecular crystals from first principles.
Szalewicz K
Acc Chem Res; 2014 Nov; 47(11):3266-74. PubMed ID: 25354310
[TBL] [Abstract][Full Text] [Related]
15. 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]
16. 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]
17. Interactions of graphene sheets deduced from properties of polycyclic aromatic hydrocarbons.
Podeszwa R
J Chem Phys; 2010 Jan; 132(4):044704. PubMed ID: 20113056
[TBL] [Abstract][Full Text] [Related]
18. 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
J Chem Phys; 2008 Aug; 129(8):084101. PubMed ID: 19044812
[TBL] [Abstract][Full Text] [Related]
19. New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2.
Huang X; Braams BJ; Bowman JM; Kelly RE; Tennyson J; Groenenboom GC; van der Avoird A
J Chem Phys; 2008 Jan; 128(3):034312. PubMed ID: 18205503
[TBL] [Abstract][Full Text] [Related]
20. Physical origins of interactions in dimers of polycyclic aromatic hydrocarbons.
Podeszwa R; Szalewicz K
Phys Chem Chem Phys; 2008 May; 10(19):2735-46. PubMed ID: 18464989
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
