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Theoretical and Computational Models for Organic Chemistry by S. J. Formosinho

Theoretical and Computational Models for Organic Chemistry

by S. J. Formosinho
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Book cover type: Hardcover
  • ISBN13: 9780792313144
  • Binding: Hardcover
  • Subject: N/A
  • Publisher: Springer
  • Publisher Imprint: Kluwer Academic Publishers
  • Publication Date:
  • Pages: 456
  • Original Price: EUR 79.95
  • Language: English
  • Edition: N/A
  • Item Weight: 812 grams
  • BISAC Subject(s): Chemistry / Organic and Chemistry / Physical & Theoretical

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.

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