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Journal Abstract Search

463 related items for PubMed ID: 18293950

  • 41.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 42. Electronic coupling calculation and pathway analysis of electron transfer reaction using ab initio fragment-based method. I. FMO-LCMO approach.
    Nishioka H, Ando K.
    J Chem Phys; 2011 May 28; 134(20):204109. PubMed ID: 21639426
    [Abstract] [Full Text] [Related]

  • 43. The interplay between experiment and theory in charge-density analysis.
    Coppens P, Volkov A.
    Acta Crystallogr A; 2004 Sep 28; 60(Pt 5):357-64. PubMed ID: 15477672
    [Abstract] [Full Text] [Related]

  • 44. Progress in the understanding of drug-receptor interactions, part 2: experimental and theoretical electrostatic moments and interaction energies of an angiotensin II receptor antagonist (C30H30N6(O)3S).
    Soave R, Barzaghi M, Destro R.
    Chemistry; 2007 Sep 28; 13(24):6942-56. PubMed ID: 17539033
    [Abstract] [Full Text] [Related]

  • 45. An optimum strategy for solution chemistry using semiempirical molecular orbital method. II. Primary importance of reproducing electrostatic interaction in the QM/MM framework.
    Koyano Y, Takenaka N, Nakagawa Y, Nagaoka M.
    J Comput Chem; 2010 Nov 15; 31(14):2628-41. PubMed ID: 20740563
    [Abstract] [Full Text] [Related]

  • 46. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
    Glover WJ, Larsen RE, Schwartz BJ.
    J Chem Phys; 2008 Oct 28; 129(16):164505. PubMed ID: 19045282
    [Abstract] [Full Text] [Related]

  • 47. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions.
    Chen Z, Chen X, Wu W.
    J Chem Phys; 2013 Apr 28; 138(16):164119. PubMed ID: 23635123
    [Abstract] [Full Text] [Related]

  • 48. How resonance assists hydrogen bonding interactions: an energy decomposition analysis.
    Beck JF, Mo Y.
    J Comput Chem; 2007 Jan 15; 28(1):455-66. PubMed ID: 17143867
    [Abstract] [Full Text] [Related]

  • 49. All electron quantum chemical calculation of the entire enzyme system confirms a collective catalytic device in the chorismate mutase reaction.
    Ishida T, Fedorov DG, Kitaura K.
    J Phys Chem B; 2006 Jan 26; 110(3):1457-63. PubMed ID: 16471697
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  • 50. Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges.
    Parandekar PV, Hratchian HP, Raghavachari K.
    J Chem Phys; 2008 Oct 14; 129(14):145101. PubMed ID: 19045166
    [Abstract] [Full Text] [Related]

  • 51. A polarizable continuum approach for the study of heterogeneous dielectric environments.
    Iozzi MF, Cossi M, Improta R, Rega N, Barone V.
    J Chem Phys; 2006 May 14; 124(18):184103. PubMed ID: 16709093
    [Abstract] [Full Text] [Related]

  • 52. The constrained space orbital variation analysis for periodic ab initio calculations.
    Cruz Hernández N, Zicovich-Wilson CM, Sanz JF.
    J Chem Phys; 2006 May 21; 124(19):194105. PubMed ID: 16729801
    [Abstract] [Full Text] [Related]

  • 53. The fragment molecular orbital method for geometry optimizations of polypeptides and proteins.
    Fedorov DG, Ishida T, Uebayasi M, Kitaura K.
    J Phys Chem A; 2007 Apr 12; 111(14):2722-32. PubMed ID: 17388363
    [Abstract] [Full Text] [Related]

  • 54. Ab initio electron propagators in molecules with strong electron-phonon interaction: II. Electron Green's function.
    Dahnovsky Y.
    J Chem Phys; 2007 Jul 07; 127(1):014104. PubMed ID: 17627334
    [Abstract] [Full Text] [Related]

  • 55. Water-mediated electron transfer between protein redox centers.
    Migliore A, Corni S, Felice RD, Molinari E.
    J Phys Chem B; 2007 Apr 12; 111(14):3774-81. PubMed ID: 17388538
    [Abstract] [Full Text] [Related]

  • 56. Quantum molecular mechanics-a noniterative procedure for the fast ab Initio calculation of closed shell systems.
    Moura GL, Simas AM.
    J Comput Chem; 2012 Apr 05; 33(9):958-69. PubMed ID: 22318858
    [Abstract] [Full Text] [Related]

  • 57. Valence bond perturbation theory. A valence bond method that incorporates perturbation theory.
    Chen Z, Song J, Shaik S, Hiberty PC, Wu W.
    J Phys Chem A; 2009 Oct 29; 113(43):11560-9. PubMed ID: 19569658
    [Abstract] [Full Text] [Related]

  • 58. Electron delocalization and electrostatic repulsion at the origin of the strong spin coupling in mixed-valence keggin polyoxometalates: ab initio calculations of the one- and two-electron processes.
    Suaud N, Gaita-Ariño A, Clemente-Juan JM, Coronado E.
    Chemistry; 2004 Aug 20; 10(16):4041-53. PubMed ID: 15316996
    [Abstract] [Full Text] [Related]

  • 59. Prediction and rationalization of protein pKa values using QM and QM/MM methods.
    Jensen JH, Li H, Robertson AD, Molina PA.
    J Phys Chem A; 2005 Aug 04; 109(30):6634-43. PubMed ID: 16834015
    [Abstract] [Full Text] [Related]

  • 60. Ab initio calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations.
    Sagui C, Pomorski P, Darden TA, Roland C.
    J Chem Phys; 2004 Mar 01; 120(9):4530-44. PubMed ID: 15268621
    [Abstract] [Full Text] [Related]

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