𝔖 Bobbio Scriptorium
✦   LIBER   ✦

EMPIRICAL VALENCE BOND CALCULATIONS OF ENZYME CATALYSIS

✍ Scribed by A. Warshel; R. M. Weiss

Book ID
118719389
Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
708 KB
Volume
367
Category
Article
ISSN
0890-6564

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Non-empirical valence bond calculation o
Non-empirical valence bond calculation of hydrogen bond energy in polypeptides
✍ Shiro Takashima πŸ“‚ Article πŸ“… 1972 πŸ› Wiley (John Wiley & Sons) 🌐 English βš– 463 KB πŸ‘ 2 views

## Abstract An approximate __ab‐initio__ valence bond calculation of hydrogen bond energy was carried out and the results are discussed. The total bond energy of a simplified Nο£ΏH…O structure is calculated for various Nο£ΏH and N…O distances and the potential energy profiles are obtained. The hydrogen

The use of biorthogonal sets in valence
The use of biorthogonal sets in valence bond calculations
✍ J.M. Norbeck; R. McWeeny πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 437 KB

The "non-orthogontity problem" in vaIenm bond theory is avoided by uing two sets of basis functions, with a bi-orthogor&ty property, together with the method of moments. The basis set Limit is reach4 when all struclures are included, but even trunc=lted sets give good (though not monotonic) converge

Valence-bond calculations on the ground
Valence-bond calculations on the ground state of BeH2
✍ K.A.R. Mitchell; T. Thirunamachandran πŸ“‚ Article πŸ“… 1970 πŸ› Elsevier Science 🌐 English βš– 198 KB

a) In atomic units (27.2 eV) relative to Be++.