213 related articles for article (PubMed ID: 19968318)
1. Design of an organic zeolite toward the selective adsorption of small molecules at the dispersion corrected density functional theory level.
Li W; Gahungu G; Zhang J; Hao L
J Phys Chem B; 2009 Dec; 113(52):16472-8. PubMed ID: 19968318
[TBL] [Abstract][Full Text] [Related]
2. Ab initio study of the interactions between CO(2) and N-containing organic heterocycles.
Vogiatzis KD; Mavrandonakis A; Klopper W; Froudakis GE
Chemphyschem; 2009 Feb; 10(2):374-83. PubMed ID: 19137564
[TBL] [Abstract][Full Text] [Related]
3. On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level.
Dabkowska I; Jurecka P; Hobza P
J Chem Phys; 2005 May; 122(20):204322. PubMed ID: 15945739
[TBL] [Abstract][Full Text] [Related]
4. Influence of the substituted side group on the molecular structure and electronic properties of TPP and related implications on organic zeolites use.
Gahungu G; Zhang B; Zhang J
J Phys Chem B; 2007 May; 111(19):5031-3. PubMed ID: 17432896
[TBL] [Abstract][Full Text] [Related]
5. Modulation of tris(o-phenylenedioxy)cyclotrisphosphazene (TPP) properties for zeolite use: effect of pi-conjugation length and CH/N heterosubstitution.
Gahungu G; Zhang J; Zhang B; Ndikumana T
J Phys Chem A; 2009 Jan; 113(1):246-54. PubMed ID: 19118484
[TBL] [Abstract][Full Text] [Related]
6. Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory.
Göltl F; Grüneis A; Bučko T; Hafner J
J Chem Phys; 2012 Sep; 137(11):114111. PubMed ID: 22998253
[TBL] [Abstract][Full Text] [Related]
7. An assessment of theoretical methods for nonbonded interactions: comparison to complete basis set limit coupled-cluster potential energy curves for the benzene dimer, the methane dimer, benzene-methane, and benzene-H2S.
Sherrill CD; Takatani T; Hohenstein EG
J Phys Chem A; 2009 Sep; 113(38):10146-59. PubMed ID: 19689152
[TBL] [Abstract][Full Text] [Related]
8. Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach.
Sun YY; Kim YH; Lee K; Zhang SB
J Chem Phys; 2008 Oct; 129(15):154102. PubMed ID: 19045171
[TBL] [Abstract][Full Text] [Related]
9. 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]
10. Treating dispersion effects in extended systems by hybrid MP2:DFT calculations--protonation of isobutene in zeolite ferrierite.
Tuma C; Sauer J
Phys Chem Chem Phys; 2006 Sep; 8(34):3955-65. PubMed ID: 17028686
[TBL] [Abstract][Full Text] [Related]
11. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations.
Jurecka P; Cerný J; Hobza P; Salahub DR
J Comput Chem; 2007 Jan; 28(2):555-69. PubMed ID: 17186489
[TBL] [Abstract][Full Text] [Related]
12. Accurate benchmark calculation of the reaction barrier height for hydrogen abstraction by the hydroperoxyl radical from methane. Implications for C(n)H(2n+2) where n = 2 --> 4.
Aguilera-Iparraguirre J; Curran HJ; Klopper W; Simmie JM
J Phys Chem A; 2008 Jul; 112(30):7047-54. PubMed ID: 18610940
[TBL] [Abstract][Full Text] [Related]
13. Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.
Schwabe T; Grimme S
Acc Chem Res; 2008 Apr; 41(4):569-79. PubMed ID: 18324790
[TBL] [Abstract][Full Text] [Related]
14. Complete basis set limit of Ab initio binding energies and geometrical parameters for various typical types of complexes.
Min SK; Lee EC; Lee HM; Kim DY; Kim D; Kim KS
J Comput Chem; 2008 Jun; 29(8):1208-21. PubMed ID: 18074343
[TBL] [Abstract][Full Text] [Related]
15. Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations.
Ma J; Michaelides A; Alfè D
J Chem Phys; 2011 Apr; 134(13):134701. PubMed ID: 21476763
[TBL] [Abstract][Full Text] [Related]
16. Variational formulation of perturbative explicitly-correlated coupled-cluster methods.
Torheyden M; Valeev EF
Phys Chem Chem Phys; 2008 Jun; 10(23):3410-20. PubMed ID: 18535724
[TBL] [Abstract][Full Text] [Related]
17. Accurate description of van der Waals complexes by density functional theory including empirical corrections.
Grimme S
J Comput Chem; 2004 Sep; 25(12):1463-73. PubMed ID: 15224390
[TBL] [Abstract][Full Text] [Related]
18. Ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium hydrogen sulfate.
Kurtén T; Sundberg MR; Vehkamäki H; Noppel M; Blomqvist J; Kulmala M
J Phys Chem A; 2006 Jun; 110(22):7178-88. PubMed ID: 16737269
[TBL] [Abstract][Full Text] [Related]
19. Pulsed laser photolysis and quantum chemical-statistical rate study of the reaction of the ethynyl radical with water vapor.
Carl SA; Nguyen HM; Elsamra RM; Nguyen MT; Peeters J
J Chem Phys; 2005 Mar; 122(11):114307. PubMed ID: 15836215
[TBL] [Abstract][Full Text] [Related]
20. Molecular potential energies in dodecahedron cell of methane hydrate and dispersion correction for DFT.
Du QS; Li DP; Liu PJ; Huang RB
J Mol Graph Model; 2008 Sep; 27(2):140-6. PubMed ID: 18485767
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]