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The Journal of Physical Chemistry B, ISSN 1520-6106, 02/2016, Volume 120, Issue 5, pp. 975 - 983
We present a theoretical/computational framework for accurate calculation of hydration free energies of ionized molecular species. The method is based on a... 
WATER CLUSTERS | SOLVATION FREE-ENERGIES | POLAR | EWALD | THERMODYNAMICS | BOUNDARY-CONDITIONS | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | INTEGRAL-EQUATION THEORY | SOLVENT RESPONSE | COMBINATION | Computational chemistry | Usage | Research | Hydration (Chemistry)
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 04/2009, Volume 113, Issue 14, pp. 4538 - 4543
The SM6, SM8, and SMD quantum mechanical aqueous continuum solvation models are applied to predict free energies of aqueous solvation for 61 molecules in the... 
HYDRATION FREE-ENERGIES | AROMATIC-HYDROCARBONS | WATER CLUSTERS | THEORETICAL METHODS | LIQUID INTERFACES | POLARIZABLE CONTINUUM MODEL | BIOMOLECULAR SYSTEMS | CHEMISTRY, PHYSICAL | ION SOLVATION | AQUEOUS-SOLUTION | SOLUBILITY | Quantum theory | Solvation | Research
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 03/2015, Volume 17, Issue 9, pp. 6174 - 6191
Over the past decade, pharmaceutical companies have seen a decline in the number of drug candidates successfully passing through clinical trials, though... 
Thermodynamics | Models, Chemical | Solubility | Solutions - chemistry
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2/2015, Volume 17, Issue 9, pp. 6174 - 6191
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2009, Volume 5, Issue 2, pp. 350 - 358
Using molecular dynamics free energy simulations with TIP3P explicit solvent, we compute the hydration free energies of 504 neutral small organic molecules and... 
Thermodynamics | SOLVATION FREE-ENERGIES | SURFACE-AREA | ANALOGS | AM1-BCC MODEL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | EFFICIENT GENERATION | FORCE-FIELDS | NONPOLAR | WATER | ACCURACY
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 02/2018, Volume 122, Issue 5, pp. 1392 - 1399
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2009, Volume 130, Issue 20, pp. 204507 - 204507-11
We apply ab initio molecular dynamics (AIMD) methods in conjunction with the thermodynamic integration or " λ -path" technique to compute the intrinsic... 
SOLVATION FREE-ENERGIES | association | reaction kinetics theory | 1ST PRINCIPLES | radiolysis | AQUEOUS-SOLUTION | lithium | molecular dynamics method | WATER-MOLECULES | reduction (chemical) | nickel | solvation | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | QUASI-CHEMICAL THEORY | LIQUID-VAPOR INTERFACE | water | FINITE-SIZE CORRECTIONS | chlorine | positive ions | ab initio calculations | negative ions | free energy | atom-ion reactions | silver | DENSITY-FUNCTIONAL THEORY | BASIS-SET | DIMETHYL-PHOSPHATE ANION | Thermodynamics | Biomechanical Phenomena | Temperature | Models, Chemical | Computational Biology | Water - chemistry | Substrate Specificity | Catalysis | Models, Statistical | Potassium Chloride - chemistry | Binding Sites | Physical Phenomena | ANIONS | REACTION KINETICS | OXYGEN COMPOUNDS | THERMODYNAMIC PROPERTIES | LITHIUM IONS | CALCULATION METHODS | HYDROGEN COMPOUNDS | SILVER | RADIATION EFFECTS | TRANSITION ELEMENTS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | CHLORINE | IONS | POTENTIALS | CHLORINE IONS | HYDRATION | CATIONS | RADIOLYSIS | CHEMICAL RADIATION EFFECTS | ELEMENTS | FORECASTING | METALS | CHARGED PARTICLES | KINETICS | PHYSICAL PROPERTIES | CHEMICAL REACTIONS | FREE ENERGY | WATER | ALKALI METALS | MOLECULAR DYNAMICS METHOD | ENERGY | NICKEL IONS | REDOX REACTIONS | DECOMPOSITION | HALOGENS | NONMETALS | SOLVATION | SILVER IONS | NICKEL | REDUCTION | SURFACE POTENTIAL | LITHIUM | Spectroscopy, Reactions, and Relaxation | Condensed Phase Dynamics, Structure, and Thermodynamics
Journal Article
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 04/2009, Volume 113, Issue 14, pp. 4501 - 4507
The accompanying set of papers arose from a recent blind challenge to computational solvation energies. The challenge was based on a set of 63 drug-like... 
CHEMISTRY, PHYSICAL | Solvation | Research
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2015, Volume 142, Issue 9, p. 091105
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 12/2013, Volume 117, Issue 51, pp. 16428 - 16435
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 07/2001, Volume 105, Issue 28, pp. 6704 - 6709
We have calculated the free energy of solvation for hard sphere solutes, as large as 20 Å in diameter, in two simple-point-charge models of water. These... 
MOLECULAR-DYNAMICS | THERMODYNAMICS | INTERFACE | SOLUTES | CHEMISTRY, PHYSICAL | CAVITY FORMATION | MODEL | SIMULATION | SURFACE-TENSION | HYDRATION | WATER | Liquids | Research | Chemical properties | Surface energy | Hypertonic solutions
Journal Article