267 related articles for article (PubMed ID: 12594787)
1. Ab initio determination of the electric multipole moments and static (hyper)polarizability of HCCX, X = F, Cl, Br, and I.
Maroulis G
J Comput Chem; 2003 Mar; 24(4):443-52. PubMed ID: 12594787
[TBL] [Abstract][Full Text] [Related]
2. 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]
3. 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]
4. 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]
5. Polarizabilities and hyperpolarizabilities for the atoms Al, Si, P, S, Cl, and Ar: Coupled cluster calculations.
Lupinetti C; Thakkar AJ
J Chem Phys; 2005 Jan; 122(4):44301. PubMed ID: 15740242
[TBL] [Abstract][Full Text] [Related]
6. Theoretical investigation of the (hyper)polarizabilities of pyrrole homologues C4H4XH (X = N, P, As, Sb, Bi). A coupled-cluster and density functional theory study.
Alparone A; Reis H; Papadopoulos MG
J Phys Chem A; 2006 May; 110(17):5909-18. PubMed ID: 16640389
[TBL] [Abstract][Full Text] [Related]
7. How large is the static electric (hyper)polarizability anisotropy in HXeI?
Maroulis G
J Chem Phys; 2008 Jul; 129(4):044314. PubMed ID: 18681653
[TBL] [Abstract][Full Text] [Related]
8. Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: treatment of exact exchange and role of correlation.
Champagne B; Bulat FA; Yang W; Bonness S; Kirtman B
J Chem Phys; 2006 Nov; 125(19):194114. PubMed ID: 17129096
[TBL] [Abstract][Full Text] [Related]
9. Hyperpolarizability of GaAs dimer is not negative.
Maroulis G; Karamanis P; Pouchan C
J Chem Phys; 2007 Apr; 126(15):154316. PubMed ID: 17461635
[TBL] [Abstract][Full Text] [Related]
10. Electric dipole (hyper)polarizabilities of selected X2Y2 and X3Y3 (X = Al, Ga, In and Y = P, As): III-V semiconductor clusters. An ab initio comparative study.
Karamanis P; Pouchan C; Leszczynski J
J Phys Chem A; 2008 Dec; 112(51):13662-71. PubMed ID: 19093824
[TBL] [Abstract][Full Text] [Related]
11. Ab initio dipole polarizability surfaces of water molecule: static and dynamic at 514.5 nm.
Avila G
J Chem Phys; 2005 Apr; 122(14):144310. PubMed ID: 15847525
[TBL] [Abstract][Full Text] [Related]
12. Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability.
Holt A; Karlström G
J Comput Chem; 2008 Sep; 29(12):2033-8. PubMed ID: 18432620
[TBL] [Abstract][Full Text] [Related]
13. Dipole-quadrupole and dipole-octopole polarizability of OsO4 from depolarized collision-induced light scattering experiments, ab initio and density functional theory calculations.
Hohm U; Maroulis G
J Chem Phys; 2004 Dec; 121(21):10411-8. PubMed ID: 15549921
[TBL] [Abstract][Full Text] [Related]
14. Ab initio studies of properties of small potassium clusters.
Banerjee A; Ghanty TK; Chakrabarti A
J Phys Chem A; 2008 Dec; 112(48):12303-11. PubMed ID: 18998655
[TBL] [Abstract][Full Text] [Related]
15. 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]
16. Effective molecular polarizabilities and crystal refractive indices estimated from x-ray diffraction data.
Whitten AE; Jayatilaka D; Spackman MA
J Chem Phys; 2006 Nov; 125(17):174505. PubMed ID: 17100452
[TBL] [Abstract][Full Text] [Related]
17. Calculation of MP2 and coupled-cluster molecular properties using the q-integral method.
de Oliveira HC; Rangel FC; Esteves CS; Vieira FM; Mundim KC
J Phys Chem A; 2009 Dec; 113(52):14691-8. PubMed ID: 20028167
[TBL] [Abstract][Full Text] [Related]
18. Interaction electric hyperpolarizability effects in weakly bound H(2)O...Rg (Rg = He, Ne, Ar, Kr and Xe) complexes.
Haskopoulos A; Maroulis G
J Phys Chem A; 2010 Aug; 114(33):8730-41. PubMed ID: 20443606
[TBL] [Abstract][Full Text] [Related]
19. Ab initio prediction of optical rotation: comparison of density functional theory and Hartree-Fock methods for three 2,7,8-trioxabicyclo[3.2.1]octanes.
Stephens PJ; Devlin FJ; Cheeseman JR; Frisch MJ
Chirality; 2002 May; 14(4):288-96. PubMed ID: 11968068
[TBL] [Abstract][Full Text] [Related]
20. Ab initio and DFT study of the geometric structures and static dipole (hyper)polarizabilities of aromatic anions.
Castellano O; Bermúdez Y; Giffard M; Mabon G; Cubillan N; Sylla M; Nguyen-Phu X; Hinchliffe A; Soscún H
J Phys Chem A; 2005 Nov; 109(45):10380-7. PubMed ID: 16833334
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]