Theoretical and Computational Models for Organic Chemistry - Proceedings (Hardcover)

Chemistry as an exact science.- Computational bottlenecks in molecular orbital calculations.- Variational transition state theory calculations of concerted hydrogen atom tunneling in water clusters and formaldehyde / water clusters.- Double many-body expansion potential energy surface for O4(3A), dynamics of the O(3P) + O3(1A1) reaction, and second virial coefficients of molecular oxygen.- The self-consistent reaction field model for molecular computations in solution.- New symmetry theorems and similarity rules for transition structures.- A topological analysis of macromolecular folding patterns.- Molecular mechanics.- Predicting the three-dimensional structure of proteins by homology-based model building.- Understanding chemical reactivity through the intersecting-state model.- The states of an electron pair and photochemical reactivity.- Ab-initio modelling of chemical reactivity using MC-SCF and VB methods.- The supra-supra mechanism of forbidden and allowed cycloaddition reactions: an analysis a VB model.- Excited state proton transfer reactions.- An exploratory study to correlate experimental and theoretical acidities of organic molecules.- Molecules with "volcanic" ground hypersurfaces. Structure, stability and energetics.- Molecular hydrogen as a ligand in transition metal complexes.- Molecular orbital studies of reductive elimination reactions.- Laboratory projects in computational organic chemistry.

General

Imprint:	Kluwer Academic Publishers
Country of origin:	United States
Series:	NATO Science Series: C: Mathematical & Physical Sciences
Release date:	June 1991
First published:	June 1991
Editors:	Sebastiao J. Formosinho • Etc • Imre G. Cxizmadia • Luis G. Arnaut
Dimensions:	230mm (L)
Format:	Hardcover
Pages:	452
ISBN-13:	978-0-7923-1314-4
Categories:	Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry Promotions
LSN:	0-7923-1314-3
Barcode:	9780792313144

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