230 related articles for article (PubMed ID: 15473807)
41. Amine-hydrogen halide complexes: experimental electric dipole moments and a theoretical decomposition of dipole moments and binding energies.
Brauer CS; Craddock MB; Kilian J; Grumstrup EM; Orilall MC; Mo Y; Gao J; Leopold KR
J Phys Chem A; 2006 Aug; 110(33):10025-34. PubMed ID: 16913676
[TBL] [Abstract][Full Text] [Related]
42. 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]
43. Molecular dynamics study of the coordination sphere of trivalent lanthanum in a highly concentrated LiCl aqueous solution: a combined classical and ab initio approach.
Petit L; Vuilleumier R; Maldivi P; Adamo C
J Phys Chem B; 2008 Aug; 112(34):10603-7. PubMed ID: 18671425
[TBL] [Abstract][Full Text] [Related]
44. Toward a consistent treatment of polarization in model QM/MM calculations.
Illingworth CJ; Parkes KE; Snell CR; Ferenczy GG; Reynolds CA
J Phys Chem A; 2008 Nov; 112(47):12151-6. PubMed ID: 18986123
[TBL] [Abstract][Full Text] [Related]
45. Atomic dipole moments calculated using analytical molecular second-moment gradients.
Solheim H; Ruud K; Astrand PO
J Chem Phys; 2004 Jun; 120(22):10368-78. PubMed ID: 15268064
[TBL] [Abstract][Full Text] [Related]
46. Classical interaction model for the water molecule.
Baranyai A; Bartók A
J Chem Phys; 2007 May; 126(18):184508. PubMed ID: 17508812
[TBL] [Abstract][Full Text] [Related]
47. Dynamics and structure of Ln(III)-aqua ions: a comparative molecular dynamics study using ab initio based flexible and polarizable model potentials.
Villa A; Hess B; Saint-Martin H
J Phys Chem B; 2009 May; 113(20):7270-81. PubMed ID: 19402691
[TBL] [Abstract][Full Text] [Related]
48. Calculating absorption shifts for retinal proteins: computational challenges.
Wanko M; Hoffmann M; Strodel P; Koslowski A; Thiel W; Neese F; Frauenheim T; Elstner M
J Phys Chem B; 2005 Mar; 109(8):3606-15. PubMed ID: 16851399
[TBL] [Abstract][Full Text] [Related]
49. Intermolecular coulomb couplings from ab initio electrostatic potentials: application to optical transitions of strongly coupled pigments in photosynthetic antennae and reaction centers.
Madjet ME; Abdurahman A; Renger T
J Phys Chem B; 2006 Aug; 110(34):17268-81. PubMed ID: 16928026
[TBL] [Abstract][Full Text] [Related]
50. Energy of charged states in the RDX crystal: trapping of charge-transfer pairs as a possible mechanism for initiating detonation.
Tsiaousis D; Munn RW
J Chem Phys; 2005 May; 122(18):184708. PubMed ID: 15918748
[TBL] [Abstract][Full Text] [Related]
51. Water liquid-vapor equilibria predicted by refined ab initio derived potentials.
Hernández-Cobos J; Saint-Martin H; Mackie AD; Vega LF; Ortega-Blake I
J Chem Phys; 2005 Jul; 123(4):044506. PubMed ID: 16095368
[TBL] [Abstract][Full Text] [Related]
52. Molecular dynamics simulations of liquid methanol and methanol-water mixtures with polarizable models.
Yu H; Geerke DP; Liu H; van Gunsteren WF
J Comput Chem; 2006 Oct; 27(13):1494-504. PubMed ID: 16838298
[TBL] [Abstract][Full Text] [Related]
53. Fluctuating charge normal modes: An algorithm for implementing molecular dynamics simulations with polarizable potentials.
Olano LR; Rick SW
J Comput Chem; 2005 May; 26(7):699-707. PubMed ID: 15761861
[TBL] [Abstract][Full Text] [Related]
54. Dynamical properties of the soft sticky dipole-quadrupole-octupole water model: a molecular dynamics study.
Chowdhuri S; Tan ML; Ichiye T
J Chem Phys; 2006 Oct; 125(14):144513. PubMed ID: 17042615
[TBL] [Abstract][Full Text] [Related]
55. A Hirshfeld interpretation of the charge, spin distribution, and polarity of the dipole moment of the open shell (3Sigma-) nitrogen halides: NF, NCl, and NBr.
Harrison JF
J Chem Phys; 2009 Jul; 131(4):044117. PubMed ID: 19655847
[TBL] [Abstract][Full Text] [Related]
56. Key role of the polarization anisotropy of water in modeling classical polarizable force fields.
Piquemal JP; Chelli R; Procacci P; Gresh N
J Phys Chem A; 2007 Aug; 111(33):8170-6. PubMed ID: 17665882
[TBL] [Abstract][Full Text] [Related]
57. Comparison of three effective Hamiltonian models of increasing complexity: triazene in water as a test case.
Galván IF; Martín ME; Aguilar MA; Ruiz-López MF
J Chem Phys; 2006 Jun; 124(21):214504. PubMed ID: 16774420
[TBL] [Abstract][Full Text] [Related]
58. Supramolecular step in design of nonlinear optical materials: Effect of π...π stacking aggregation on hyperpolarizability.
Suponitsky KY; Masunov AE
J Chem Phys; 2013 Sep; 139(9):094310. PubMed ID: 24028120
[TBL] [Abstract][Full Text] [Related]
59. Accuracy of typical approximations in classical models of intermolecular polarization.
Söderhjelm P; Ohrn A; Ryde U; Karlström G
J Chem Phys; 2008 Jan; 128(1):014102. PubMed ID: 18190180
[TBL] [Abstract][Full Text] [Related]
60. 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]
[Previous] [Next] [New Search]