𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Quantum Mechanical Continuum Solvation Models

✍ Scribed by Jacopo Tomasi; Benedetta Menucci; Roberto Cammi


Publisher
John Wiley and Sons
Year
2005
Weight
8 KB
Volume
36
Category
Article
ISSN
0931-7597

No coin nor oath required. For personal study only.

✦ Synopsis


Abstract

For Abstract see ChemInform Abstract in Full Text.


📜 SIMILAR VOLUMES


Dispersion and repulsion contributions t
✍ Carles Curutchet; Modesto Orozco; F. Javier Luque; Benedetta Mennucci; Jacopo To 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 262 KB 👁 1 views

## Abstract We report a systematic comparison of the dispersion and repulsion contributions to the free energy of solvation determined using quantum mechanical self‐consistent reaction field (QM‐SCRF) and classical methods. In particular, QM‐SCRF computations have been performed using the dispersio

Prediction of Henry's law constant of be
✍ Sch��rmann, Gerrit 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 285 KB

Semiempirical (SM2, SM5.4A, MST-AM1, COSMO-AM1) and ab inito (HF/PCM-vdW, MP2//PCM-vdW, COSMO-DFT) dielectric continuum-solvation models as well as the surface-tension model SM5.0R are analyzed with respect to predicting Henry's law constant at 25 • C using a compound set of benzene and 39 benzene d

Electrostatic component of solvation: Co
✍ Carles Curutchet; Christopher J. Cramer; Donald G. Truhlar; Manuel F. Ruiz-López 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 125 KB

## Abstract We report a systematic comparison of the electrostatic contributions to the free energy of solvation from three different kinds of quantum mechanical self‐consistent reaction field (SCRF) methods. We also compare the liquid‐phase dipole moments as a measure of the solute's response to t

Quantum mechanical models in catalysis
✍ A. L. Tchougréeff 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 728 KB

We applied general quantum mechanical ideas in order to establish the form of the many-electron wave functions suitable for analysis of catalytic processes. This led us to the conclusion that the relevant wave functions for the electrons of the catalytic complexes must be taken as superpositions of

Solvation in octanol: parametrization of
✍ Carles Curutchet; Modesto Orozco; F. Javier Luque 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 224 KB

## Abstract This study reports the parametrization of the HF/6‐31G(d) version of the MST continuum model for __n__‐octanol. Following our previous studies related to the MST parametrization for water, chloroform, and carbon tetrachloride, a detailed exploration of the definition of the solute/solve