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95 related items for PubMed ID: 20145848

  • 1. Ab initio study on SN2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF6].
    Hayaki S, Kido K, Sato H, Sakaki S.
    Phys Chem Chem Phys; 2010 Feb 28; 12(8):1822-6. PubMed ID: 20145848
    [Abstract] [Full Text] [Related]

  • 2. Analytical energy gradient for reference interaction site model self-consistent field explicitly including spatial electron density distribution.
    Yokogawa D, Sato H, Sakaki S.
    J Chem Phys; 2009 Dec 07; 131(21):214504. PubMed ID: 19968348
    [Abstract] [Full Text] [Related]

  • 3. Ab initio study of ionic liquids by KS-DFT/3D-RISM-KH theory.
    Malvaldi M, Bruzzone S, Chiappe C, Gusarov S, Kovalenko A.
    J Phys Chem B; 2009 Mar 19; 113(11):3536-42. PubMed ID: 19278268
    [Abstract] [Full Text] [Related]

  • 4. A microscopic view of substitution reactions solvated by ionic liquids.
    Arantes GM, Ribeiro MC.
    J Chem Phys; 2008 Mar 21; 128(11):114503. PubMed ID: 18361587
    [Abstract] [Full Text] [Related]

  • 5. Aqueous solvation of p-aminobenzonitrile in the excited states: a molecular level theory on density dependence.
    Yokogawa D, Sato H, Sakaki S, Kimura Y.
    J Phys Chem B; 2010 Jan 21; 114(2):910-4. PubMed ID: 20039664
    [Abstract] [Full Text] [Related]

  • 6. Ab initio study on an excited-state intramolecular proton-transfer reaction in ionic liquid.
    Hayaki S, Kimura Y, Sato H.
    J Phys Chem B; 2013 Jun 06; 117(22):6759-67. PubMed ID: 23697807
    [Abstract] [Full Text] [Related]

  • 7. Solvation thermodynamics of alkali and halide ions in ionic liquids through integral equations.
    Bruzzone S, Malvaldi M, Chiappe C.
    J Chem Phys; 2008 Aug 21; 129(7):074509. PubMed ID: 19044785
    [Abstract] [Full Text] [Related]

  • 8. Theoretical study on aquation reaction of cis-platin complex: RISM-SCF-SEDD, a hybrid approach of accurate quantum chemical method and statistical mechanics.
    Yokogawa D, Ono K, Sato H, Sakaki S.
    Dalton Trans; 2011 Nov 14; 40(42):11125-30. PubMed ID: 21837319
    [Abstract] [Full Text] [Related]

  • 9. Ab Initio Study of the Diels-Alder Reaction of Cyclopentadiene with Acrolein in a Ionic Liquid by KS-DFT/3D-RISM-KH Theory.
    Chiappe C, Malvaldi M, Pomelli CS.
    J Chem Theory Comput; 2010 Jan 12; 6(1):179-83. PubMed ID: 26614330
    [Abstract] [Full Text] [Related]

  • 10. Insights into the structure and dynamics of a room-temperature ionic liquid: ab initio molecular dynamics simulation studies of 1-n-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]) and the [bmim][PF6]-CO2 mixture.
    Bhargava BL, Balasubramanian S.
    J Phys Chem B; 2007 May 03; 111(17):4477-87. PubMed ID: 17417900
    [Abstract] [Full Text] [Related]

  • 11. Photo absorption of p-coumaric acid in aqueous solution: RISM-SCF-SEDD theory approach.
    Hirano K, Nakano H, Nakao Y, Sato H, Sakaki S.
    J Comput Chem; 2017 Jul 05; 38(18):1567-1573. PubMed ID: 28349550
    [Abstract] [Full Text] [Related]

  • 12. Study of 1,3-dimethylimidazolium chloride with electronic structure methods and force field approaches.
    Krekeler C, Schmidt J, Zhao YY, Qiao B, Berger R, Holm C, Delle Site L.
    J Chem Phys; 2008 Nov 07; 129(17):174503. PubMed ID: 19045354
    [Abstract] [Full Text] [Related]

  • 13. Density embedded VB/MM: a hybrid ab initio VB/MM with electrostatic embedding.
    Sharir-Ivry A, Crown HA, Wu W, Shurki A.
    J Phys Chem A; 2008 Mar 20; 112(11):2489-96. PubMed ID: 18293950
    [Abstract] [Full Text] [Related]

  • 14. Nucleophilicity in ionic liquids. 3. Anion effects on halide nucleophilicity in a series of 1-butyl-3-methylimidazolium ionic liquids.
    Lancaster NL, Welton T.
    J Org Chem; 2004 Sep 03; 69(18):5986-92. PubMed ID: 15373482
    [Abstract] [Full Text] [Related]

  • 15. Intramolecular SN2 reaction caused by photoionization of benzene chloride-NH3 complex: direct ab initio molecular dynamics study.
    Tachikawa H.
    J Phys Chem A; 2006 Jan 12; 110(1):153-9. PubMed ID: 16392850
    [Abstract] [Full Text] [Related]

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  • 17. Approximate additivity of anion-pi interactions: an ab initio study on anion-pi, anion-pi(2) and anion-pi(3) complexes.
    Garau C, Quiñonero D, Frontera A, Ballester P, Costa A, Deyà PM.
    J Phys Chem A; 2005 Oct 20; 109(41):9341-5. PubMed ID: 16833275
    [Abstract] [Full Text] [Related]

  • 18. Ab initio molecular dynamics studies of ionic dissolution and precipitation of sodium chloride and silver chloride in water clusters, NaCl(H2O)n and AgCl(H2O)n, n = 6, 10, and 14.
    Siu CK, Fox-Beyer BS, Beyer MK, Bondybey VE.
    Chemistry; 2006 Aug 16; 12(24):6382-92. PubMed ID: 16718727
    [Abstract] [Full Text] [Related]

  • 19. Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si).
    Bento AP, Solà M, Bickelhaupt FM.
    J Comput Chem; 2005 Nov 15; 26(14):1497-504. PubMed ID: 16092145
    [Abstract] [Full Text] [Related]

  • 20. Theoretical study of the solvation of fluorine and chlorine anions by water.
    Kemp DD, Gordon MS.
    J Phys Chem A; 2005 Sep 01; 109(34):7688-99. PubMed ID: 16834143
    [Abstract] [Full Text] [Related]

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