✦ LIBER ✦

MST Continuum Study of the Hydration Free Energies of Monovalent Ionic Species

✍ Scribed by Curutchet, Carles; Bidon-Chanal, Axel; Soteras, Ignaci; Orozco, Modesto; Luque, F. Javier

Book ID: 121855166
Publisher: American Chemical Society
Year: 2005
Tongue: English
Weight: 107 KB
Volume: 109
Category: Article
ISSN: 0022-3654
DOI: 10.1021/jp047197s

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Performance of the IEF-MST Solvation Con

Performance of the IEF-MST Solvation Continuum Model in a Blind Test Prediction of Hydration Free Energies †

✍ Soteras, Ignacio; Forti, Flavio; Orozco, Modesto; Luque, F. Javier 📂 Article 📅 2009 🏛 American Chemical Society 🌐 English ⚖ 265 KB

The Cluster−Continuum Model for the Calc

The Cluster−Continuum Model for the Calculation of the Solvation Free Energy of Ionic Species

✍ Pliego, Josefredo R.; Riveros, José M. 📂 Article 📅 2001 🏛 American Chemical Society 🌐 English ⚖ 84 KB

Predicting Hydration Free Energies of Ne

Predicting Hydration Free Energies of Neutral Compounds by a Parametrization of the Polarizable Continuum Model

✍ Shimizu, K.; Freitas, A. A.; Farah, J. P. S.; Dias, L. G. 📂 Article 📅 2005 🏛 American Chemical Society 🌐 English ⚖ 109 KB

On Finite-Size Corrections to the Free E

On Finite-Size Corrections to the Free Energy of Ionic Hydration

✍ Figueirido, Francisco; Del Buono, Gabriela S.; Levy, Ronald M. 📂 Article 📅 1997 🏛 American Chemical Society 🌐 English ⚖ 78 KB

Ab Initio Study of the Energetics of Ion

Ab Initio Study of the Energetics of Ionic Hydration with the Polarizable Continuum Model

✍ Karampinos, Dimitrios C.; Georgiadis, John G. 📂 Article 📅 2007 🏛 Taylor and Francis Group 🌐 English ⚖ 572 KB

Comparison of 6-31G*-based MST/SCRF and

Comparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules

✍ Modesto Orozco; William L. Jorgensen; F.J. Luque 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 635 KB

A comparison between Miertus-Scrocco-Tomasi (MST) SCRF and free energy perturbation (FEP) estimates of the free energy of hydration of eight small neutral molecules is presented. In both cases, the 6-31G' molecular electrostatic potential is used to describe the electrostatic properties of the molec