Advances in Chemical Modeling. Volume 4

ISBN: 9781628081879 出版年：2013 页码：574 Mihai V Putz Nova Science

This book contains world-class chapters in the fields of: • Structural Physical Chemistry: Treating the Bose-Einstein condensate at the chemical interacting level of Kohn-Sham systems, modern inequality regarding pi-electronic energy, periodicity or diatomics, modeling the atomic structure in geometrical superior dimensional space, algebraic chemistry of reactivity, chemical reactivity within conceptual density functional theory (DFT); • Structural Computational Chemistry: Covering theoretical studies of organic molecules in ground and excited states while modeling conformation, specific rotation, intra-molecular proton transfer, nucleophilic substitution, DFT algorithms; • Modeling Experimental Chemistry: Studying the macroscopic and experimental influences on microscopic structure, spin transitions, triplet states, kinetics of detonation at molecular level, chemical kinetics and thermal decomposition; • Structural Mathematical Chemistry: Approaches topological studies of extended systems: fullerenes, nanotubes, schwarzites, to the graphs characterization by connectivity and topological indices modeling chemical reactivity; • Structural Biological Chemistry: Modeling amino-acids and proteins interaction and behavior in chemical bonding of bio-molecules; • Computational Toxicology and Ecotoxicology: Describing the in silico relationship between the chemical structure and biological activity in various in vitro and in vivo environments; • Modeling Environmental Chemistry: Explaining the macro-climate and pollution dynamics by recording and correlating of mico-behavior on mapped ecological systems and physical territories; • Educational Chemistry and Related Physical Sciences: Provides the enlighten connection between various models in chemistry and allied disciplines by innovative comparisons, changing classical or consecrated perspectives and principles, critically extending of the applicability domains of chemical models and interactions.