130 related articles for article (PubMed ID: 16800497)
1. Optimal binding site of a methane molecule on the silanol covered (010) surface of silicalite-1: ONIOM calculations.
Remsungnen T; Kormilets V; Loisruangsin A; Schüring A; Fritzsche S; Haberlandt R; Hannongbua S
J Phys Chem B; 2006 Jun; 110(24):11932-5. PubMed ID: 16800497
[TBL] [Abstract][Full Text] [Related]
2. Structure and energetics of water-silanol binding on the surface of silicalite-1: quantum chemical calculations.
Saengsawang O; Remsungnen T; Fritzsche S; Haberlandt R; Hannongbua S
J Phys Chem B; 2005 Mar; 109(12):5684-90. PubMed ID: 16851614
[TBL] [Abstract][Full Text] [Related]
3. Ab initio study on adsorption of hydrated Na+ and Cu+ cations on the Cu(111) surface.
Karttunen AJ; Rowley RL; Pakkanen TA
J Phys Chem B; 2005 Dec; 109(50):23983-92. PubMed ID: 16375388
[TBL] [Abstract][Full Text] [Related]
4. Ab initio study on the adsorption of hydrated Na+ and Ag+ cations on a Ag(111) surface.
Karttunen AJ; Pakkanen TA
J Phys Chem B; 2006 Jul; 110(29):14379-85. PubMed ID: 16854145
[TBL] [Abstract][Full Text] [Related]
5. Theoretical study of pyridine and 4,4'-bipyridine adsorption on the lewis acid sites of alumina surfaces based on ab initio and density functional cluster calculations.
Kassab E; Castellà-Ventura M
J Phys Chem B; 2005 Jul; 109(28):13716-28. PubMed ID: 16852719
[TBL] [Abstract][Full Text] [Related]
6. Adsorption of NH(3) and H(2)O in acidic chabazite. Comparison of ONIOM approach with periodic calculations.
Solans-Monfort X; Sodupe M; Branchadell V; Sauer J; Orlando R; Ugliengo P
J Phys Chem B; 2005 Mar; 109(8):3539-45. PubMed ID: 16851391
[TBL] [Abstract][Full Text] [Related]
7. Structure and adsorption of a basic probe molecule on H-ZSM-5 nanostructured zeolite: an embedded ONIOM study.
Lomratsiri J; Probst M; Limtrakul J
J Mol Graph Model; 2006 Oct; 25(2):219-25. PubMed ID: 16431144
[TBL] [Abstract][Full Text] [Related]
8. Quantum chemical studies of the adsorption of single acetone molecules on hexagonal ice I(h) and cubic ice I(c).
Somnitz H
Phys Chem Chem Phys; 2009 Feb; 11(7):1033-42. PubMed ID: 19543600
[TBL] [Abstract][Full Text] [Related]
9. Interaction of dihydrogen with small and light molecules.
Hübner O; Klopper W
J Phys Chem A; 2007 Mar; 111(12):2426-33. PubMed ID: 17388323
[TBL] [Abstract][Full Text] [Related]
10. Intermolecular potentials of the silane dimer calculated with Hartree-Fock theory, Møller-Plesset perturbation theory, and density functional theory.
Pai CC; Li AH; Chao SD
J Phys Chem A; 2007 Nov; 111(46):11922-9. PubMed ID: 17963367
[TBL] [Abstract][Full Text] [Related]
11. Molecular dissociation of hydrogen peroxide (HOOH) on a neural network ab initio potential surface with a new configuration sampling method involving gradient fitting.
Le HM; Huynh S; Raff LM
J Chem Phys; 2009 Jul; 131(1):014107. PubMed ID: 19586096
[TBL] [Abstract][Full Text] [Related]
12. Molecular dynamics simulations of fluid methane properties using ab initio intermolecular interaction potentials.
Chao SW; Li AH; Chao SD
J Comput Chem; 2009 Sep; 30(12):1839-49. PubMed ID: 19090563
[TBL] [Abstract][Full Text] [Related]
13. Quantum-chemistry calculations of hydrogen adsorption in MOF-5.
Gomez DA; Combariza AF; Sastre G
Phys Chem Chem Phys; 2009 Oct; 11(40):9250-8. PubMed ID: 19812846
[TBL] [Abstract][Full Text] [Related]
14. Interaction energy of a water molecule with a single-layer graphitic surface modeled by hydrogen- and fluorine-terminated clusters.
Sudiarta IW; Geldart DJ
J Phys Chem A; 2006 Sep; 110(35):10501-6. PubMed ID: 16942056
[TBL] [Abstract][Full Text] [Related]
15. Ab initio study of hydrogen-bond formation between aliphatic and phenolic hydroxy groups and selected amino acid side chains.
Nagy PI; Erhardt PW
J Phys Chem A; 2008 May; 112(18):4342-54. PubMed ID: 18373368
[TBL] [Abstract][Full Text] [Related]
16. Pi-pi interaction in pyridine.
Mishra BK; Sathyamurthy N
J Phys Chem A; 2005 Jan; 109(1):6-8. PubMed ID: 16839083
[TBL] [Abstract][Full Text] [Related]
17. The structure and binding energies of the van der Waals complexes of Ar and N2 with phenol and its cation, studied by high level ab initio and density functional theory calculations.
Vincent MA; Hillier IH; Morgado CA; Burton NA; Shan X
J Chem Phys; 2008 Jan; 128(4):044313. PubMed ID: 18247955
[TBL] [Abstract][Full Text] [Related]
18. Treatment of dilute clusters of methanol and water by ab initio quantum mechanical calculations.
Ruckenstein E; Shulgin IL; Tilson JL
J Phys Chem A; 2005 Feb; 109(5):807-15. PubMed ID: 16838951
[TBL] [Abstract][Full Text] [Related]
19. Isomers of the uracil dimer: an ab initio benchmark study.
Frey JA; Müller A; Losada M; Leutwyler S
J Phys Chem B; 2007 Apr; 111(13):3534-42. PubMed ID: 17388514
[TBL] [Abstract][Full Text] [Related]
20. Accurate quantum chemical energies for the interaction of hydrocarbons with oxide surfaces: CH(4)/MgO(001).
Tosoni S; Sauer J
Phys Chem Chem Phys; 2010 Nov; 12(42):14330-40. PubMed ID: 20886145
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
