✦ LIBER ✦

Calculation of the dispersion energy contribution to the solvation free energy

✍ Scribed by Claudio Amovilli

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 468 KB
Volume: 229
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01044-7

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Continuum and discrete calculation of fr

Continuum and discrete calculation of fractional contributions to solvation free energy

✍ Antonio Morreale; Josep Lluis Gelpí; F. Javier Luque; Modesto Orozco 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 299 KB

## Abstract Approaches to compute fractional contributions to the solvation free energy are developed in the context of continuum self consistent reaction field calculations (both classical and quantum mechanical), as well as in the framework of discrete molecular dynamics simulations. It is found

Evaluation of the dispersion contributio

Evaluation of the dispersion contribution to the solvation energy. A simple computational model in the continuum approximation

✍ F. Floris; J. Tomasi 📂 Article 📅 1989 🏛 John Wiley and Sons 🌐 English ⚖ 882 KB

We present a simple computational method for the evaluation of solute-solvent dispersion energy contributions in dilute isotropic solutions, supplementing the method with an analysis of its sensitivity with respect to several parameters (or features of the solvation model) which are left free in the

Calculation of bounds to dispersion ener

Calculation of bounds to dispersion energies

✍ Suheil Abdulnur; Yngve Öhrn 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 314 KB

Starting from the formulation of Lindner and LiSwdin, a method is derived for c&Mating upper and lower bounds to the dispersion energies of atoms in their ground and excited states. Applications to hydrogen atomrare gas atom systems are presented.

Dispersion and repulsion contributions t

Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model

✍ 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

Dispersion and repulsion contributions t

Dispersion and repulsion contributions to the solvation energy: Refinements to a simple computational model in the continuum approximation

✍ F. M. Floris; J. Tomasi; J. L. Pascual Ahuir 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 803 KB

A computational method for the evaluation of dispersion and repulsion contributions to the solvation energy is here presented in a formulation which makes use of a continuous distribution of the solvent, without introducing additional assumptions (e.g., local isotropy in the solvent distribution). T

Calculation of the dispersion contributi

Calculation of the dispersion contribution to the interaction energy of two hydrogen molecules at large but finite distances

✍ E. Kochanski 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 455 KB

An attempt to c&t&de the dispersion energy between two hydrogen motecuies by a pertu&ative procednre and from a simple product of the individua.! mobc,&r Has&e+Fock wavefunctions (ab initio, using small basis sets) has been made. The results are very much smaller than the semi~mpirical calculations