{"product_id":"theoretical-and-computational-models-for-organic-chemistry-9780792313144","title":"Theoretical and Computational Models for Organic Chemistry","description":"\u003cp\u003e • Author(s): S. J. Formosinho\u003cbr\u003e • Publisher: Springer\u003cbr\u003e • Publisher Imprint: Kluwer Academic Publishers\u003cbr\u003e • BISAC: Chemistry - Organic\u003c\/p\u003e\u003cp\u003e\u003c\/p\u003e\u003cp\u003eChemistry 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.\u003c\/p\u003e","brand":"Springer","offers":[{"title":"Hardcover","offer_id":45284454138007,"sku":"9780792313144","price":5873.0,"currency_code":"INR","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0666\/3471\/1191\/files\/9780792313144.webp?v=1769281216","url":"https:\/\/atlanticbooks.com\/products\/theoretical-and-computational-models-for-organic-chemistry-9780792313144","provider":"Atlantic Books","version":"1.0","type":"link"}