𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Heterogeneous solvation: An ab initio approach

✍ Scribed by Jørgensen, Solvejg; Ratner, Mark A.; Mikkelsen, Kurt V.


Book ID
120176060
Publisher
American Institute of Physics
Year
2001
Tongue
English
Weight
435 KB
Volume
115
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


: An ab initio approach
✍ Mei, Z. G.; Zhang, W.; Chen, L. D.; Yang, J. 📂 Article 📅 2006 🏛 The American Physical Society 🌐 English ⚖ 77 KB
Structure-breaking effects of solvated R
✍ Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 198 KB 👁 1 views

## Abstract Structural properties of the hydrated Rb(I) ion have been investigated by __ab initio__ quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulations at the double‐zeta HF quantum mechanical level. The first shell coordination number was found to be 7.1, and severa