✦ LIBER ✦

Field-SEA: A Model for Computing the Solvation Free Energies of Nonpolar, Polar, and Charged Solutes in Water

✍ Scribed by Li, Libo; Fennell, Christopher J.; Dill, Ken A.

Book ID: 121846461
Publisher: American Chemical Society
Year: 2013
Tongue: English
Weight: 778 KB
Volume: 118
Category: Article
ISSN: 0022-3654
DOI: 10.1021/jp4115139

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Application of the Linearized MD Approac

Application of the Linearized MD Approach for Computing Equilibrium Solvation Free Energies of Charged and Dipolar Solutes in Polar Solvents

✍ Vener, M. V.; Leontyev, I. V.; Dyakov, Yu. A.; Basilevsky, M. V.; Newton, M. D. 📂 Article 📅 2002 🏛 American Chemical Society 🌐 English ⚖ 134 KB

SM6: A Density Functional Theory Continu

SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters

✍ Kelly, Casey P.; Cramer, Christopher J.; Truhlar, Donald G. 📂 Article 📅 2005 🏛 American Chemical Society 🌐 English ⚖ 153 KB

Confusing Cause and Effect: Energy−Entro

Confusing Cause and Effect: Energy−Entropy Compensation in the Preferential Solvation of a Nonpolar Solute in Dimethyl Sulfoxide/Water Mixtures

✍ Özal, Tugba A.; van der Vegt, Nico F. A. 📂 Article 📅 2006 🏛 American Chemical Society 🌐 English ⚖ 107 KB

Predicting the Energy of the Water Excha

Predicting the Energy of the Water Exchange Reaction and Free Energy of Solvation for the Uranyl Ion in Aqueous Solution

✍ Gutowski, Keith E.; Dixon, David. A 📂 Article 📅 2006 🏛 American Chemical Society 🌐 English ⚖ 616 KB

Computation of hydration free energies u

Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution

✍ Tu��n, I�aki; Ruiz-L�pez, Manuel F.; Rinaldi, Daniel; Bertr�n, Juan 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 611 KB

A parameterized self-consistent reaction field model allowing computation of the total free energy of hydration of organic molecules at the ab inifio level is presented. The approach uses electrostatic plus polarization energies calculated with the help of a continuum model. The remaining solvation

Strength of molecular complexation of ap

Strength of molecular complexation of apolar solutes in water and in organic solvents is predictable by linear free energy relationships: a general model for solvation effects on apolar binding

✍ Smithrud, David B.; Diederich, Francois 📂 Article 📅 1990 🏛 American Chemical Society 🌐 English ⚖ 766 KB