𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Molecular dynamics, density functional and second-order Møller–Plesset theory study of the structure and conformation of acetylcholine in vacuo and in solution

✍ Scribed by T. Marino; N. Russo; E. Tocci; M. Toscano


Publisher
Springer
Year
2001
Tongue
English
Weight
150 KB
Volume
107
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


An improved algorithm for analytical gra
✍ Robert A. Distasio JR.; Ryan P. Steele; Young Min Rhee; Yihan Shao; Martin Head- 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 391 KB 👁 2 views

## Abstract We present a new algorithm for analytical gradient evaluation in resolution‐of‐the‐identity second‐order Møller‐Plesset perturbation theory (RI‐MP2) and thoroughly assess its computational performance and chemical accuracy. This algorithm addresses the potential I/O bottlenecks associat

Solvent Effect on the NMR Chemical Shiel
✍ Dr. Vladimir G. Malkin; Dr. Olga L. Malkina; Dr. Gerold Steinebrunner; Dr. Hansp 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 699 KB

The solvent effect on the NMR chemical shielding in liquid water is calculated from a combination of molecular dynamics simulations and quantum chemical calculations for protons and 1 7 0 . The simulations are performed with three different potentials, ab initio as well as empirical ones, to study t