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The Journal of Physical Chemistry B, ISSN 1520-6106, 08/2006, Volume 110, Issue 32, pp. 16066 - 16081
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 05/2019, Volume 15, Issue 5, pp. 3204 - 3214
The entropies of molecules in solution are often calculated using gas phase formulas. It is assumed that, because implicit solvation models are fitted to... 
VIBRATIONAL FREQUENCIES | CONTINUUM MODELS | CARBONYL GROUP | SYMMETRY NUMBERS | MECHANISM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CAVITY FORMATION | FREE-ENERGIES | COSMO-RS | SCALED-PARTICLE THEORY | MOLECULES | Organic chemistry | Solvation | Enthalpy | Vapor phases | Parameterization | Permittivity | Entropy of activation | Vaporization
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 06/2008, Volume 41, Issue 6, pp. 760 - 768
Continuum mean-field models that have been carefully designed to address the various electrostatic and nonelectrostatic interactions that develop between a... 
WATER CLUSTERS | COMPUTATIONAL ELECTROCHEMISTRY | SURFACE-AREA | AQUEOUS FREE-ENERGIES | ATOMIC CHARGES | REDUCTION POTENTIALS | CONTINUUM DIELECTRIC THEORY | DENSITY-FUNCTIONAL THEORY | ONE-ELECTRON | CHEMISTRY, MULTIDISCIPLINARY | NONAQUEOUS SOLUTIONS | Evaluation | Usage | Solvation | Analysis | Density functionals | Electrostatic interactions | Redox potential
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 11/2019, Volume 123, Issue 44, pp. 9498 - 9504
Calculation of the solvation free energy of ionic molecules is the principal source of errors in the quantum chemical evaluation of pK(a) values using implicit... 
IMPLICIT REPRESENTATION | EXPLICIT WATER-MOLECULES | COMPOSITE METHOD | THEORETICAL DETERMINATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONTINUUM MODEL | BASIS-SETS | CHARGE HYDRATION ASYMMETRY | DENSITY-FUNCTIONAL THEORY | SOLVENT | CARBOXYLIC-ACIDS
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 03/2006, Volume 128, Issue 11, pp. 3728 - 3736
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 2016, Volume 18, Issue 46, pp. 31850 - 31861
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2014, Volume 140, Issue 8, p. 084106
Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic... 
NANOPARTICLES | PSEUDOPOTENTIALS | SHAPE | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONTINUUM | EFFICIENT | Density functional theory | First principles | Nanocrystals | Solvation | Liquid-solid interfaces | Computer simulation | Physics - Materials Science
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 12/2011, Volume 115, Issue 49, pp. 14556 - 14562
We find that vibrational contributions to a solute’s free energy are in general insensitive to whether the solute vibrational frequencies are computed in the... 
B: Statistical Mechanics, Thermodynamics, Medium Effects | SURFACE | CHEMISTRY, PHYSICAL | UNIVERSAL APPROACH | Measurement | Transition temperature | Research | Phase transformations (Statistical physics) | Force and energy | Partitions | Solvation | Approximation | Computation | Mathematical analysis | Continuums | Mathematical models | Free energy
Journal Article
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 04/2013, Volume 117, Issue 16, pp. 4291 - 4304
Journal Article