Theoretical and Computational Models for Organic Chemistry [E-Book] / edited by Sebastião J. Formosinho, Imre G. Csizmadia, Luís G. Arnaut.
Arnaut, Luís G., (editor)
Csizmadia, Imre G., (editor) / Formosinho, Sebastião J., (editor)
Dordrecht : Springer, 1991
XVIII, 434 p. online resource.
NATO ASI Series, Series C: Mathematical and Physical Sciences ; 339
Full Text
Table of Contents:
  • 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.