Advances in Chemical Modeling

Texte du rabat

This book presents and discusses current research in the study of chemical modelling. Topics discussed include chemical action and the transition state reactivity; algebraic chemistry of catalysis; solid-state polymerisation kinetics; fractal features of proteins structure and dynamics; modelling on methanol clusters; chemical hardness assessment of aromaticity for certain organic compounds; dependence of thermodynamic characteristics on spatial-energy parameter or free atoms and the scattering of particles and waves on nucleon nodes of the atom.

Résumé
Presents and discusses research in the study of chemical modelling. This book covers such topics as: chemical action and the transition state reactivity; algebraic chemistry of catalysis; solid-state polymerisation kinetics; fractal features of proteins structure and dynamics; modelling on methanol clusters; and, more.

Contenu

Preface; Zero & Vacuum: Parallel Stories of Two Parallel Concepts; Chemical Action & the Transition State Reactivity; On The Algebraic Chemistry of Catalysis; Modeling of The Solid-State Polymerization Kinetics; Dependence of Thermodynamic Characteristics Upon Spatial-Energy Parameter of Free Atoms; On Chemical Hardness Assessment of Aromaticity for Some Organic Compounds; A Quantum Mechanical Calculation of The Reactivity Descriptors of Ammonia (NH3) Molecule During The Physical Process of Its Umbrella (C3v --D3h) Inversion & Identification of The Preferred Conformation of Reaction in The Gas Phase; Computation of Some Descriptors of The Real World in Terms of A New Scale of Electronegativity. Part 1. The Dipole Moments of Some Heteronuclear Diatomic Molecules; Computation of Some Descriptors of The Real World in Terms of A New Scale of Electronegativity. Part 2. Evaluation of Equilibrium Internuclear Bond Distances of Some Heteronuclear Diatomics; Density Functional Study on The Stability & Reactivity of Pt(100) & Pt(111) Surfaces Modified by Ni Atoms; Modeling on Methanol Clusters in Terms of Ab Initio & ABEEM/MM Methods; Twisted Phenanthrene & Other Molecular Victims of Steric Repulsion; H-4-Noreudesman-6,12-Olide(-Hydroxy-4-Oxo-11(Molecular Modeling & Spectroscopic Properties of A Sesquiterpene Lactone, 1.