𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Quantum-Mechanical Energy Calculations in Chemistry

✍ Scribed by Libuše Šroubková; Rudolf Zahradník


Publisher
John Wiley and Sons
Year
2001
Tongue
German
Weight
111 KB
Volume
84
Category
Article
ISSN
0018-019X

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Parallelization of quantum mechanical in
✍ S. Kindermann; E. Michel; P. Otto 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 747 KB

In ab initio Hartree-Fock crystal orbital calculations of chemical and physical properties of polymers, the huge number of two-electron integrals restricts the size of the elementary cell. Therefore, the question arises how the storage and computation resources of modern parallel supercomputers can

Quantum mechanical calculations on phosp
✍ Mercero, Jose M.; Barrett, Paul; Lam, Cheuk W.; Fowler, Joseph E.; Ugalde, Jesus 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 236 KB 👁 2 views

Multiple biological processes are regulated by kinases and phosphatases. This study aims to provide nonenzymatic models for phosphorylation and dephosphorylation of serine, threonine, and tyrosine phosphate using ab initio guantum mechanical calculations. We reduce the problem to methyl phosphate hy

Ab initio quantum mechanics-based free e
✍ M. Rami Reddy; U. C. Singh; Mark D. Erion 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 111 KB

## Abstract A free energy perturbation (FEP) method was developed that uses __ab initio__ quantum mechanics (QM) for treating the solute molecules and molecular mechanics (MM) for treating the surroundings. Like our earlier results using AM1 semi empirical QMs, the __ab initio__ QM/MM‐based FEP met

Molecular Mechanics Calculations in Orga
✍ Prof. Dr. Eiji Ōsawa; Prof. Dr. Hans Musso 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 1005 KB

Various problems arising in experimental organic chemistry can be clarified by molecular mechanics or force field calculations: molecular dynamics (conformational analysis and internal rotation), the search for the most stable isomer of various polycyclic hydrocarbons, reactivity calculations, inclu