Detalles de la búsqueda
1.
Computational electrochemistry: prediction of liquid-phase reduction potentials.
Phys Chem Chem Phys
; 16(29): 15068-106, 2014 Aug 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-24958074
2.
Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models.
Phys Chem Chem Phys
; 15(32): 13578-85, 2013 Aug 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-23831584
3.
The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry.
Phys Chem Chem Phys
; 13(23): 10908-22, 2011 Jun 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-21566800
4.
Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models.
J Comput Aided Mol Des
; 24(4): 317-33, 2010 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-20358259
5.
Performance of SM6, SM8, and SMD on the SAMPL1 test set for the prediction of small-molecule solvation free energies.
J Phys Chem B
; 113(14): 4538-43, 2009 Apr 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-19253989
6.
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.
J Phys Chem B
; 113(18): 6378-96, 2009 May 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-19366259
7.
Construction of Pourbaix diagrams for ruthenium-based water-oxidation catalysts by density functional theory.
Angew Chem Int Ed Engl
; 51(51): 12810-4, 2012 Dec 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-23161818
8.
Electronic absorption spectra and solvatochromic shifts by the vertical excitation model: solvated clusters and molecular dynamics sampling.
J Phys Chem B
; 119(3): 958-67, 2015 Jan 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-25159827
9.
Configuration Interaction-Corrected Tamm-Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections.
J Phys Chem Lett
; 5(2): 322-8, 2014 Jan 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-26270707
10.
Uniform Treatment of Solute-Solvent Dispersion in the Ground and Excited Electronic States of the Solute Based on a Solvation Model with State-Specific Polarizability.
J Chem Theory Comput
; 9(8): 3649-59, 2013 Aug 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-26584118
11.
Generalized Born Solvation Model SM12.
J Chem Theory Comput
; 9(1): 609-20, 2013 Jan 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-26589059
12.
Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete-Continuum Solvation Models.
J Phys Chem Lett
; 3(11): 1437-42, 2012 Jun 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-26285618
13.
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases.
J Chem Theory Comput
; 8(2): 527-41, 2012 Feb 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-26596602
14.
Quantum mechanical continuum solvation models for ionic liquids.
J Phys Chem B
; 116(30): 9122-9, 2012 Aug 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-22734466
15.
Use of solution-phase vibrational frequencies in continuum models for the free energy of solvation.
J Phys Chem B
; 115(49): 14556-62, 2011 Dec 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-21875126
16.
Sorting Out the Relative Contributions of Electrostatic Polarization, Dispersion, and Hydrogen Bonding to Solvatochromic Shifts on Vertical Electronic Excitation Energies.
J Chem Theory Comput
; 6(9): 2829-44, 2010 Sep 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-26616084
17.
Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell.
J Chem Theory Comput
; 6(4): 1109-1117, 2010 Mar 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-20419072
18.
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.
J Chem Theory Comput
; 5(9): 2284-300, 2009 Sep 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-26616615
19.
Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening.
J Chem Theory Comput
; 5(9): 2447-64, 2009 Sep 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-26616625
20.
Mechanistic Analysis of the Base-Catalyzed HF Elimination from 4-Fluoro-4-(4'-nitrophenyl)butane-2-one Based on Liquid-Phase Kinetic Isotope Effects Calculated by Dynamics Modeling with Multidimensional Tunneling.
J Chem Theory Comput
; 5(1): 59-67, 2009 Jan 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-26609820