Ab Initio Molecular Dynamics with Excited Electrons
β Scribed by Alavi, Ali; Kohanoff, Jorge; Parrinello, Michele; Frenkel, Daan
- Book ID
- 111862312
- Publisher
- The American Physical Society
- Year
- 1994
- Tongue
- English
- Weight
- 290 KB
- Volume
- 73
- Category
- Article
- ISSN
- 0031-9007
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
In serine proteases (SPs), the Hbond between His57 and Asp102 and that between Gly193 and the transition state intermediate play a crucial role in enzymatic function. To shed light on the nature of these interactions, we have carried out ab initio molecular dynamics simulations on complexes represen
The modern versions of the density functional theory DFT , especially those using the Ε½ . Ε½ . generalized gradient approximation GGA , have reached almost chemical accuracy and thus can be applied to study problems of real chemical interest such as catalysis. The Ε½ . important equations for the DFT,