397 related articles for article (PubMed ID: 15267538)
1. Static dipole polarizability and binding energy of sodium clusters Nan (n=1-10): A critical assessment of all-electron based post Hartree-Fock and density functional methods.
Chandrakumar KR; Ghanty TK; Ghosh SK
J Chem Phys; 2004 Apr; 120(14):6487-94. PubMed ID: 15267538
[TBL] [Abstract][Full Text] [Related]
2. 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]
3. Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell pi-conjugated systems.
Champagne B; Botek E; Nakano M; Nitta T; Yamaguchi K
J Chem Phys; 2005 Mar; 122(11):114315. PubMed ID: 15839724
[TBL] [Abstract][Full Text] [Related]
4. Ab initio study of stoichiometric gallium phosphide clusters.
Kamal C; Ghanty TK; Banerjee A; Chakrabarti A
J Chem Phys; 2009 Jan; 130(2):024308. PubMed ID: 19154029
[TBL] [Abstract][Full Text] [Related]
5. Accurate calculation and modeling of the adiabatic connection in density functional theory.
Teale AM; Coriani S; Helgaker T
J Chem Phys; 2010 Apr; 132(16):164115. PubMed ID: 20441266
[TBL] [Abstract][Full Text] [Related]
6. Homogeneous Ni catalysts for H2 oxidation and production: an assessment of theoretical methods, from density functional theory to post Hartree-Fock correlated wave-function theory.
Chen S; Raugei S; Rousseau R; Dupuis M; Bullock RM
J Phys Chem A; 2010 Dec; 114(48):12716-24. PubMed ID: 21070021
[TBL] [Abstract][Full Text] [Related]
7. Density Functional Static Dipole Polarizability and First-Hyperpolarizability Calculations of Nan (n = 2, 4, 6, 8) Clusters Using an Approximate CPKS Method and its Comparison with MP2 Calculations.
Sophy KB; Calaminici P; Pal S
J Chem Theory Comput; 2007 May; 3(3):716-27. PubMed ID: 26627389
[TBL] [Abstract][Full Text] [Related]
8. Structural and electronic properties of gold microclusters: assessment of the localized Hartree-Fock method.
Fabiano E; Piacenza M; Della Sala F
Phys Chem Chem Phys; 2009 Oct; 11(40):9160-9. PubMed ID: 19812836
[TBL] [Abstract][Full Text] [Related]
9. Bonding and (hyper)polarizability in the sodium dimer.
Maroulis G
J Chem Phys; 2004 Dec; 121(21):10519-24. PubMed ID: 15549935
[TBL] [Abstract][Full Text] [Related]
10. Binding energy of transition-metal complexes with large pi-conjugate systems. Density functional theory vs post-Hartree-Fock methods.
Ikeda A; Nakao Y; Sato H; Sakaki S
J Phys Chem A; 2007 Aug; 111(30):7124-32. PubMed ID: 17616176
[TBL] [Abstract][Full Text] [Related]
11. Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene.
Miura M; Aoki Y; Champagne B
J Chem Phys; 2007 Aug; 127(8):084103. PubMed ID: 17764225
[TBL] [Abstract][Full Text] [Related]
12. Geometry, dipole moment, polarizability and first hyperpolarizability of polymethineimine: an assessment of electron correlation contributions.
Jacquemin D; Andre JM; Perpete EA
J Chem Phys; 2004 Sep; 121(9):4389-96. PubMed ID: 15332990
[TBL] [Abstract][Full Text] [Related]
13. Coverage of dynamic correlation effects by density functional theory functionals: density-based analysis for neon.
Jankowski K; Nowakowski K; Grabowski I; Wasilewski J
J Chem Phys; 2009 Apr; 130(16):164102. PubMed ID: 19405556
[TBL] [Abstract][Full Text] [Related]
14. Correlations of the stability, static dipole polarizabilities, and electronic properties of yttrium clusters.
Li XB; Wang HY; Lv R; Wu WD; Luo JS; Tang YJ
J Phys Chem A; 2009 Sep; 113(38):10335-42. PubMed ID: 19722531
[TBL] [Abstract][Full Text] [Related]
15. Density functional energy decomposition into one- and two-atom contributions.
Vyboishchikov SF; Salvador P; Duran M
J Chem Phys; 2005 Jun; 122(24):244110. PubMed ID: 16035749
[TBL] [Abstract][Full Text] [Related]
16. Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?
Nemykin VN; Hadt RG; Belosludov RV; Mizuseki H; Kawazoe Y
J Phys Chem A; 2007 Dec; 111(50):12901-13. PubMed ID: 18004829
[TBL] [Abstract][Full Text] [Related]
17. Time-dependent density functional theory calculation of van der Waals coefficient of sodium clusters.
Banerjee A; Chakrabarti A; Ghanty TK
J Chem Phys; 2007 Oct; 127(13):134103. PubMed ID: 17919007
[TBL] [Abstract][Full Text] [Related]
18. Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters.
Herbert JM; Head-Gordon M
Phys Chem Chem Phys; 2006 Jan; 8(1):68-78. PubMed ID: 16482246
[TBL] [Abstract][Full Text] [Related]
19. Applicability of hybrid density functional theory methods to calculation of molecular hyperpolarizability.
Suponitsky KY; Tafur S; Masunov AE
J Chem Phys; 2008 Jul; 129(4):044109. PubMed ID: 18681636
[TBL] [Abstract][Full Text] [Related]
20. 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]
[Next] [New Search]
