211 related articles for article (PubMed ID: 15332990)
1. 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]
2. First hyperpolarizability of polymethineimine with long-range corrected functionals.
Jacquemin D; Perpète EA; Medved' M; Scalmani G; Frisch MJ; Kobayashi R; Adamo C
J Chem Phys; 2007 May; 126(19):191108. PubMed ID: 17523788
[TBL] [Abstract][Full Text] [Related]
3. Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the coupled perturbed Hartree-Fock/Kohn-Sham scheme: where it is shown how finite oligomer chains tend to the infinite periodic polymer.
Lacivita V; Rèrat M; Orlando R; Ferrero M; Dovesi R
J Chem Phys; 2012 Mar; 136(11):114101. PubMed ID: 22443743
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. 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]
6. Electron correlation effects on the electric properties of fluorinated polyacetylene.
Abreu LM; Fonseca TL; Castro MA
J Chem Phys; 2012 Jun; 136(23):234311. PubMed ID: 22779597
[TBL] [Abstract][Full Text] [Related]
7. Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionals.
Jacquemin D; Perpéte EA; Ciofini I; Adamo C
J Comput Chem; 2008 Apr; 29(6):921-5. PubMed ID: 17963222
[TBL] [Abstract][Full Text] [Related]
8. 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]
9. Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities.
Bulik IW; Zaleśny R; Bartkowiak W; Luis JM; Kirtman B; Scuseria GE; Avramopoulos A; Reis H; Papadopoulos MG
J Comput Chem; 2013 Jul; 34(20):1775-84. PubMed ID: 23677638
[TBL] [Abstract][Full Text] [Related]
10. Ab initio finite field (hyper)polarizability computations on stoichiometric gallium arsenide clusters GanAsn (n=2-9).
Karamanis P; Bégué D; Pouchan C
J Chem Phys; 2007 Sep; 127(9):094706. PubMed ID: 17824758
[TBL] [Abstract][Full Text] [Related]
11. 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]
12. 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]
13. Assessment of the efficiency of long-range corrected functionals for some properties of large compounds.
Jacquemin D; Perpète EA; Scalmani G; Frisch MJ; Kobayashi R; Adamo C
J Chem Phys; 2007 Apr; 126(14):144105. PubMed ID: 17444699
[TBL] [Abstract][Full Text] [Related]
14. Consequences of spin contamination in unrestricted calculations on open-shell species: effect of Hartree-Fock and Møller-Plesset contributions in hybrid and double-hybrid density functional theory approaches.
Menon AS; Radom L
J Phys Chem A; 2008 Dec; 112(50):13225-30. PubMed ID: 18759419
[TBL] [Abstract][Full Text] [Related]
15. The permanent dipole moment of gas-phase para-amino benzoic acid revisited.
Rubio-Pons O; Luo Y
J Chem Phys; 2004 Jul; 121(1):157-61. PubMed ID: 15260533
[TBL] [Abstract][Full Text] [Related]
16. Assessment of several hybrid DFT functionals for the evaluation of bond length alternation of increasingly long oligomers.
Jacquemin D; Femenias A; Chermette H; Ciofini I; Adamo C; André JM; Perpète EA
J Phys Chem A; 2006 May; 110(17):5952-9. PubMed ID: 16640395
[TBL] [Abstract][Full Text] [Related]
17. Performance of molecular orbital methods and density functional theory in the computation of geometries and energies of metal aqua ions.
Rotzinger FP
J Phys Chem B; 2005 Feb; 109(4):1510-27. PubMed ID: 16851123
[TBL] [Abstract][Full Text] [Related]
18. On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional.
Limacher PA; Mikkelsen KV; Lüthi HP
J Chem Phys; 2009 May; 130(19):194114. PubMed ID: 19466828
[TBL] [Abstract][Full Text] [Related]
19. Molecular (hyper)polarizabilities computed by pseudospectral methods.
Cao Y; Friesner RA
J Chem Phys; 2005 Mar; 122(10):104102. PubMed ID: 15836304
[TBL] [Abstract][Full Text] [Related]
20. Theoretical study of the longitudinal first hyperpolarizability of polysilaacetylene.
Jacquemin D; Perpete EA; Andre JM
J Chem Phys; 2004 Jun; 120(21):10317-27. PubMed ID: 15268057
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]