7884 related articles for article (PubMed ID: 19366259)
1. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
Marenich AV; Cramer CJ; Truhlar DG
J Phys Chem B; 2009 May; 113(18):6378-96. PubMed ID: 19366259
[TBL] [Abstract][Full Text] [Related]
2. Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges.
Marenich AV; Olson RM; Kelly CP; Cramer CJ; Truhlar DG
J Chem Theory Comput; 2007 Nov; 3(6):2011-33. PubMed ID: 26636198
[TBL] [Abstract][Full Text] [Related]
3. Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening.
Marenich AV; Cramer CJ; Truhlar DG
J Chem Theory Comput; 2009 Sep; 5(9):2447-64. PubMed ID: 26616625
[TBL] [Abstract][Full Text] [Related]
4. Charge-dependent cavity radii for an accurate dielectric continuum model of solvation with emphasis on ions: aqueous solutes with oxo, hydroxo, amino, methyl, chloro, bromo, and fluoro functionalities.
Ginovska B; Camaioni DM; Dupuis M; Schwerdtfeger CA; Gil Q
J Phys Chem A; 2008 Oct; 112(42):10604-13. PubMed ID: 18816107
[TBL] [Abstract][Full Text] [Related]
5. SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute-Water Clusters.
Kelly CP; Cramer CJ; Truhlar DG
J Chem Theory Comput; 2005 Nov; 1(6):1133-52. PubMed ID: 26631657
[TBL] [Abstract][Full Text] [Related]
6. Calculation of solvation free energy from quantum mechanical charge density and continuum dielectric theory.
Wang M; Wong CF
J Phys Chem A; 2006 Apr; 110(14):4873-9. PubMed ID: 16599457
[TBL] [Abstract][Full Text] [Related]
7. The electrostatic origin of Abraham's solute polarity parameter.
Arey JS; Green WH; Gschwend PM
J Phys Chem B; 2005 Apr; 109(15):7564-73. PubMed ID: 16851869
[TBL] [Abstract][Full Text] [Related]
8. Performance of SM6, SM8, and SMD on the SAMPL1 test set for the prediction of small-molecule solvation free energies.
Marenich AV; Cramer CJ; Truhlar DG
J Phys Chem B; 2009 Apr; 113(14):4538-43. PubMed ID: 19253989
[TBL] [Abstract][Full Text] [Related]
9. Quantum mechanical continuum solvation models for ionic liquids.
Bernales VS; Marenich AV; Contreras R; Cramer CJ; Truhlar DG
J Phys Chem B; 2012 Aug; 116(30):9122-9. PubMed ID: 22734466
[TBL] [Abstract][Full Text] [Related]
10. An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation.
Cramer CJ; Truhlar DG
Science; 1992 Apr; 256(5054):213-7. PubMed ID: 17744720
[TBL] [Abstract][Full Text] [Related]
11. I-SOLV: a new surface-based empirical model for computing solvation free energies.
Wang R; Lin F; Xu Y; Cheng T
J Mol Graph Model; 2007 Jul; 26(1):368-77. PubMed ID: 17317248
[TBL] [Abstract][Full Text] [Related]
12. Free energy of solvation from molecular dynamics simulation applying Voronoi-Delaunay triangulation to the cavity creation.
Goncalves PF; Stassen H
J Chem Phys; 2005 Dec; 123(21):214109. PubMed ID: 16356041
[TBL] [Abstract][Full Text] [Related]
13. Solvent Dependence of (14)N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the Solvent.
Ribeiro RF; Marenich AV; Cramer CJ; Truhlar DG
J Chem Theory Comput; 2009 Sep; 5(9):2284-300. PubMed ID: 26616615
[TBL] [Abstract][Full Text] [Related]
14. Efficient and accurate solvation energy calculation from polarizable continuum models.
Lin ST; Hsieh CM
J Chem Phys; 2006 Sep; 125(12):124103. PubMed ID: 17014162
[TBL] [Abstract][Full Text] [Related]
15. Theoretical determination of the standard reduction potentials of pheophytin-a in N,N-dimethyl formamide and membrane.
Mehta N; Datta SN
J Phys Chem B; 2007 Jun; 111(25):7210-7. PubMed ID: 17536851
[TBL] [Abstract][Full Text] [Related]
16. VBSM: a solvation model based on valence bond theory.
Su P; Wu W; Kelly CP; Cramer CJ; Truhlar DG
J Phys Chem A; 2008 Dec; 112(50):12761-8. PubMed ID: 18671376
[TBL] [Abstract][Full Text] [Related]
17. The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method.
Xie L; Liu H
J Comput Chem; 2002 Nov; 23(15):1404-15. PubMed ID: 12370943
[TBL] [Abstract][Full Text] [Related]
18. Generalized Born Solvation Model SM12.
Marenich AV; Cramer CJ; Truhlar DG
J Chem Theory Comput; 2013 Jan; 9(1):609-20. PubMed ID: 26589059
[TBL] [Abstract][Full Text] [Related]
19. Extension of a temperature-dependent aqueous solvation model to compounds containing nitrogen, fluorine, chlorine, bromine, and sulfur.
Chamberlin AC; Cramer CJ; Truhlar DG
J Phys Chem B; 2008 Mar; 112(10):3024-39. PubMed ID: 18281971
[TBL] [Abstract][Full Text] [Related]
20. Theoretical study of the enol imine <--> enaminone tautomeric equilibrium in organic solvents.
Nagy PI; Fabian WM
J Phys Chem B; 2006 Dec; 110(49):25026-32. PubMed ID: 17149926
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
