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Title: |
Advances in Chemical Modeling |
| Sub-title: |
Volume 4 |
Search Result:
| Edited by: |
Mihai V Putz |
| ISBN10-13: |
1628081864 : 9781628081862 |
| Format: |
Hardback |
| Size: |
230x180mm |
| Pages: |
421 |
| Weight: |
1.168 Kg. |
| Published: |
Nova Science Publishers, Inc (US) - October 2013 |
| List Price: |
252.99 Pounds Sterling |
| Availability: |
In Stock
Qty Available: 1 |
| Subjects: |
Physical chemistry |
| 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, modelling 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 modelling conformation, specific rotation, intra-molecular proton transfer, nucleophilic substitution, DFT algorithms; Modelling 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 characterisation by connectivity and topological indices modelling chemical reactivity; Structural Biological Chemistry: Modeling amino-acids and proteins interaction and behaviour 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; Modelling Environmental Chemistry: Explaining the macro-climate and pollution dynamics by recording and correlating of micro-behaviour 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. |
| Table of Contents: |
| Preface; From Kohn-Sham to Gross-Pitaevsky Equation within Bose-Einstein Condensation psi-Theory; Generalizing the McClelland & Koolen-Moulton Inequalities for Total pi-Electron Energy; Internuclear Separations Using Least Squares & Neural Networks for 46 New Main-group Diatomics; Normalization of Atomic Space Based on the Six Dimensional Cuboctahedron; The Algebraic Chemistry of Electronegativity; The Correlation of the Variation of the Chemical Reactivity & Site Selectivity of Benzene, Naphthalene & Azulene in Terms of Density Functional Descriptors; Theoretical Study on Ground & Excited States of 3,5-diacetyl-1,4- dihydrolutidine; Computational Study of Excited-State Intramolecular-Proton-Transfer of o-Hydroxybenzaldehyde, o-Formyl-Substituted Phenols, & 5-Substituted Salicylaldehydes; Heptahapticity in Binuclear Cycloheptatrienyltungsten Carbonyl Derivatives: Comparison with the Chromium & Molybdenum Analogues; Moment of Inertia of Chiral Molecules as a Parameter for Calculating Specific Rotation: Conformational Effects in 2-Substituted Butanes; Theoretical Study of Nucleophilic Behaviour of 3,4-Dioxa-7-thia-cyclopenta[a]pentalene & 3,7-Dioxa-4-thia-cyclopenta[a]pentalene using ab intio & DFT-based Reactivity Descriptors; Theoretical Study of 1, 3-Dipolar Cycloadditions of Phenyl Azide with Different Olefins Using DFT-based Reactivity Indexes; Spin Transition under Influence of Pressure; Detection & Structure of [(LiClO4)2Li]+ in Gas Phase. Smallest Triple Stranded Helix; An Elliptic Model for Detonation Velocity; Detonation Velocity –A Molecular Aspect; Kinetics & Mechanism of the Thermal Decomposition Reaction of 3,6-diphenyl-1,2,3,5-tetroxane in Solution; Modeling of Ethylene Polymerization with Zirconocene Catalyst & Estimation of Kinetic Parameters using Differential Evolution Algorithm; Topological Study of Schwarzitic Junctions in 1D Lattices; All-Pentagonal Face Nano-Dendrimer & Related Structures; Graphs with Minimal Value of Wiener & Szeged Number; Overlap Topologies Determining the Predominant Routes of Electrophilic & Nucleophilic Reactions; Topological Property of Fullerenes with Exactly 50 + 10n Carbon Atoms; New Version of Atom-Bond Connectivity Index of TurC4C8(S) Nanotube; Modeling & Simulation of a Urea-Spray for Automotive Urea-SCR Applications; Insight into Protein-Backbone H-bonds Contribution to Energetic of Protein-Peptide Binding; Amino Acid Distribution in Transmembrane Regions: A Statistical Analysis & Comparison with Globular Proteins; New Approach in Drug Delivery Systems; Correlation of the Drug Activities & Identification of the Reactive Sites in the Structure of Some Anti-Tubuculour Juglone Derivatives in Terms of the Molecular Orbital & the Density Functional Descriptors; Modeling Chlorinated Polycyclic Aromatic Hydrocarbons (Cl-PAH) Eco- & Toxicology by QSAR-OECD ToolBox Facility; Should We Worry about the Earth’s Calculated Warming at 0.7 degrees C over the Last 100 Years when the Observed Daily Variations over the Last 161 Years Can Be as High as 24 degrees C; Modeling Eastern Adriatic Photochemical Pollution; Modeling Sulfuric Acid Molecule with Elastic Spheres; Combinatorial Models of Polymers Subject to a Force; Zeolites: Geometry & Combinatorics; An Algorithm for Computing Atomic Size Incorporating the Relativistic Effect; Comments on a Graph Model Related to Chemistry; Organizing Principles & Gaps in the Periodic Table: Do We Find Manifestations of Convenience, Anthropocentrism, or Folksonomy; Batalin-Fradkin-Tyutin Approach of U(1) Massive Boson in Non−Commutative Space; Index. |
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