𝔖 Bobbio Scriptorium
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Information on programs for quantum-chemical calculations of the electronic structure of molecular systems

Publisher
SP MAIK Nauka/Interperiodica
Year
1982
Tongue
English
Weight
761 KB
Volume
23
Category
Article
ISSN
0022-4766

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Molecular structure–biological activity
Molecular structure–biological activity relationships on the basis of quantum-chemical calculations
✍ Heinz Sklenar; Joachim Jäger 📂 Article 📅 1979 🏛 John Wiley and Sons 🌐 English ⚖ 882 KB

## Abstract Detailed quantum‐chemical calculations by means of semiempirical all‐valence electrons methods and a generalized (multivariable) rank correlation analysis are the fundamentals of a novel strategy of search for QSAR within homologous series of compounds. The set of molecular parameters (

On the calculation of ab initio quantum
On the calculation of ab initio quantum molecular similarities for large systems: Fitting the electron density
✍ Jordi Mestres; Miquel Solà; Miquel Duran; Ramon Carbó 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 702 KB

A set of procedures for rapid calculation of quantum molecular similarities from a& initio wave functions is discussed. In all cases a density fitting is carried out to eliminate the need of calculating costly four-centered integrals. It is proved that this methodology can be applied to large system