These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

94 related articles for article (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; 12(8):1822-6. PubMed ID: 20145848
    [TBL] [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; 131(21):214504. PubMed ID: 19968348
    [TBL] [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; 113(11):3536-42. PubMed ID: 19278268
    [TBL] [Abstract][Full Text] [Related]  

  • 4. A microscopic view of substitution reactions solvated by ionic liquids.
    Arantes GM; Ribeiro MC
    J Chem Phys; 2008 Mar; 128(11):114503. PubMed ID: 18361587
    [TBL] [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; 114(2):910-4. PubMed ID: 20039664
    [TBL] [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; 117(22):6759-67. PubMed ID: 23697807
    [TBL] [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; 129(7):074509. PubMed ID: 19044785
    [TBL] [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; 40(42):11125-30. PubMed ID: 21837319
    [TBL] [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; 6(1):179-83. PubMed ID: 26614330
    [TBL] [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; 111(17):4477-87. PubMed ID: 17417900
    [TBL] [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; 38(18):1567-1573. PubMed ID: 28349550
    [TBL] [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; 129(17):174503. PubMed ID: 19045354
    [TBL] [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; 112(11):2489-96. PubMed ID: 18293950
    [TBL] [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; 69(18):5986-92. PubMed ID: 15373482
    [TBL] [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; 110(1):153-9. PubMed ID: 16392850
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Ab initio and empirical model MD simulation studies of solvent effects on the properties of N-methylacetamide along a cis-trans isomerization pathway.
    Mantz YA; Gerard H; Iftimie R; Martyna GJ
    J Phys Chem B; 2006 Jul; 110(27):13523-38. PubMed ID: 16821879
    [TBL] [Abstract][Full Text] [Related]  

  • 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; 109(41):9341-5. PubMed ID: 16833275
    [TBL] [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; 12(24):6382-92. PubMed ID: 16718727
    [TBL] [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; 26(14):1497-504. PubMed ID: 16092145
    [TBL] [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; 109(34):7688-99. PubMed ID: 16834143
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 5.