𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Monte Carlo evaluation of the hydration free energy for hydronium, hydroxyl and ammonium ions.

✍ Scribed by F. Alicata; M. Migliore; S.L. Fornili


Book ID
103594414
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
729 KB
Volume
58
Category
Article
ISSN
0167-7322

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


A sparse algorithm for the evaluation of
✍ AlΓ‘n Aspuru-Guzik; Romelia SalomΓ³n-Ferrer; Brian Austin; William A. Lester Jr. πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 164 KB πŸ‘ 2 views

## Abstract A new algorithm is presented for the sparse representation and evaluation of Slater determinants in the quantum Monte Carlo (QMC) method. The approach, combined with the use of localized orbitals in a Slater‐type orbital basis set, significantly extends the size molecule that can be tre

A Monte Carlo simulation of free energy
✍ Angels GonzΓ‘lez-Lafont; JosΓ© M. Lluch; Antonio Oliva; Juan BertrΓ‘n πŸ“‚ Article πŸ“… 1991 πŸ› John Wiley and Sons 🌐 English βš– 555 KB

A free energy barrier AF+ = 174.2 kJ/mol for the self-exchange electron transfer reaction model Fe+/Fe2+ in water has been calculated by combining Monte Carlo simulations and the statistical perturbation theory. We have shown that, even for those electron transfer reactions that present a very high

Monte Carlo simulation of the diabatic f
✍ Victor PΓ©rez; JosΓ© M. Lluch; Juan BertrΓ‘n πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 839 KB

In the present work we have carried out a Monte Carlo simulation of a dissociative electron transfer reaction in a polar solvent. In particular, we have chosen as a very simple model the electrochemical reduction of hydrogen fluoride to give a hydrogen atom and a fluoride anion in a dipolar solvent.