248 related articles for article (PubMed ID: 21049895)
1. Basis set and method dependence in quantum theory of atoms in molecules calculations for covalent bonds.
Jabłoński M; Palusiak M
J Phys Chem A; 2010 Dec; 114(47):12498-505. PubMed ID: 21049895
[TBL] [Abstract][Full Text] [Related]
2. Basis set and method dependence in atoms in molecules calculations.
Jabłoński M; Palusiak M
J Phys Chem A; 2010 Feb; 114(5):2240-4. PubMed ID: 20085256
[TBL] [Abstract][Full Text] [Related]
3. 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]
4. Intermolecular potentials of the methane dimer calculated with Møller-Plesset perturbation theory and density functional theory.
Li AH; Chao SD
J Chem Phys; 2006 Sep; 125(9):094312. PubMed ID: 16965085
[TBL] [Abstract][Full Text] [Related]
5. 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]
6. Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids.
Yu W; Liang L; Lin Z; Ling S; Haranczyk M; Gutowski M
J Comput Chem; 2009 Mar; 30(4):589-600. PubMed ID: 18711717
[TBL] [Abstract][Full Text] [Related]
7. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.
Kruse H; Grimme S
J Chem Phys; 2012 Apr; 136(15):154101. PubMed ID: 22519309
[TBL] [Abstract][Full Text] [Related]
8. pi-H...O hydrogen bonds: multicenter covalent pi-H interaction acts as the proton-donating system.
Grabowski SJ
J Phys Chem A; 2007 Dec; 111(51):13537-43. PubMed ID: 18052265
[TBL] [Abstract][Full Text] [Related]
9. Benchmark of density functional theory methods on the prediction of bond energies and bond distances of noble-gas containing molecules.
Lai TY; Yang CY; Lin HJ; Yang CY; Hu WP
J Chem Phys; 2011 Jun; 134(24):244110. PubMed ID: 21721615
[TBL] [Abstract][Full Text] [Related]
10. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.
Khvostichenko D; Choi A; Boulatov R
J Phys Chem A; 2008 Apr; 112(16):3700-11. PubMed ID: 18348545
[TBL] [Abstract][Full Text] [Related]
11. Intramolecular double proton transfer from 2-hydroxy-2-iminoacetic acid to 2-amino-2-oxoacetic acid.
Bankiewicz B; Wojtulewski S; Grabowski SJ
J Org Chem; 2010 Mar; 75(5):1419-26. PubMed ID: 20136101
[TBL] [Abstract][Full Text] [Related]
12. Gaussian basis set of double zeta quality for atoms K through Kr: application in DFT calculations of molecular properties.
Camiletti GG; Machado SF; Jorge FE
J Comput Chem; 2008 Nov; 29(14):2434-44. PubMed ID: 18612996
[TBL] [Abstract][Full Text] [Related]
13. An evaluation of various computational methods for the treatment of organoselenium compounds.
Pearson JK; Ban F; Boyd RJ
J Phys Chem A; 2005 Nov; 109(45):10373-9. PubMed ID: 16833333
[TBL] [Abstract][Full Text] [Related]
14. How dependent are molecular and atomic properties on the electronic structure method? Comparison of Hartree-Fock, DFT, and MP2 on a biologically relevant set of molecules.
Matta CF
J Comput Chem; 2010 Apr; 31(6):1297-311. PubMed ID: 19882732
[TBL] [Abstract][Full Text] [Related]
15. The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree-Fock and density functional theory results obtained with the periodic coupled perturbed Hartree-Fock/Kohn-Sham scheme.
Ferrero M; Civalleri B; Rérat M; Orlando R; Dovesi R
J Chem Phys; 2009 Dec; 131(21):214704. PubMed ID: 19968357
[TBL] [Abstract][Full Text] [Related]
16. Hydrogen peroxide clusters: the role of open book motif in cage and helical structures.
Elango M; Parthasarathi R; Subramanian V; Ramachandran CN; Sathyamurthy N
J Phys Chem A; 2006 May; 110(19):6294-300. PubMed ID: 16686465
[TBL] [Abstract][Full Text] [Related]
17. Neural network approach to quantum-chemistry data: accurate prediction of density functional theory energies.
Balabin RM; Lomakina EI
J Chem Phys; 2009 Aug; 131(7):074104. PubMed ID: 19708729
[TBL] [Abstract][Full Text] [Related]
18. Model studies of the optical rotation, and theoretical determination of its sign for beta-pinene and trans-pinane.
Baranowska A; Łaczkowski KZ; Sadlej AJ
J Comput Chem; 2010 Apr; 31(6):1176-81. PubMed ID: 19777492
[TBL] [Abstract][Full Text] [Related]
19. Intramolecular hydrogen bonds: the QTAIM and ELF characteristics.
Fuster F; Grabowski SJ
J Phys Chem A; 2011 Sep; 115(35):10078-86. PubMed ID: 21777012
[TBL] [Abstract][Full Text] [Related]
20. Properties of the halogen-hydride interaction: an ab initio and "atoms in molecules" analysis.
Lipkowski P; Grabowski SJ; Leszczynski J
J Phys Chem A; 2006 Aug; 110(34):10296-302. PubMed ID: 16928121
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]