Macromolecular density matrices and electron densities with adjustable nuclear geometries

DOI10.1007/BF01164655zbMath0878.92036MaRDI QIDQ1360657

Paul G. Mezey

Publication date: 23 November 1997

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

zbMATH Keywords

additive fuzzy electron density fragmentation principleadjustable density matrix assembler methodadjustable local density assembler method

Mathematics Subject Classification ID

Chemistry (92E99) Molecular physics (81V55)

Related Items

Charge-conserving electron density averaging for a set of nuclear configurations ⋮ Generalized chirality and symmetry deficiency ⋮ Molecular fragment shape variation index for functional groups and the holographic properties of electron density ⋮ QSAR and the ultimate molecular descriptor: The shape of electron density clouds

Cites Work

• A new computational microscope for molecules: High resolution MEDLA images of taxol and HIV-1 protease, using additive electron density fragmentation principles and fuzzy set methods
• New Developments in Molecular Orbital Theory