𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio and Monte Carlo study of solvent eÜects on a 1,3–dipolar cycloaddition

✍ Scribed by P. Repasky, Matthew; L. Jorgensen, William


Book ID
120294293
Publisher
Royal Society of Chemistry
Year
1998
Tongue
English
Weight
170 KB
Volume
110
Category
Article
ISSN
1359-6640

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Monte Carlo simulations of water cluster
✍ Elena V. Akhmatskaya; Matthew D. Cooper; Neil A. Burton; Andrew J. Masters; Ian 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 269 KB 👁 3 views

We performed a simulation of a cluster of five water molecules at 300 K using an ab initio potential. In our first study, the interactions were calculated at the U Ž . Hartree᎐Fock level using a 6-31G basis set. A parallel big move hybrid Monte Carlo algorithm was used to conduct this modeling. We c