Advances in Chemical Modeling. Volume 4


Mihai V. Putz (Editor)
Laboratory of Computational and Structural Physical-Chemistry for Nanosciences and QSAR, Department of Biology-Chemistry,West University of Timişoara, Timișoara, Romania

Series: Chemistry Research and Applications
BISAC: SCI013070

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 (Imprint: Nova)



Table of Contents

Preface pp.i-x


From Kohn-Sham to Gross-Pitaevsky Equation within Bose-Einstein Condensation psi-Theory
(Mihai V. Putz)pp.3-14

Generalizing the McClelland and Koolen-Moulton Inequalities for Total pi-Electron Energy
(Ivan Gutman)pp.15-22

Internuclear Separations Using Least Squares and Neural Networks for 46 New Main-group Diatomics
(Ray Hefferlin)pp.23-30

Normalization of Atomic Space Based on the Six Dimensional Cuboctahedron
(James Garnett Sawyer-III and Marla Jeanne Wagner)pp.31-42

The Algebraic Chemistry of Electronegativity
(Cynthia Kolb Whitney)pp.43-86

The Correlation of the Variation of the Chemical Reactivity and Site Selectivity of Benzene, Naphthalene and Azulene in Terms of Density Functional Descriptors
(Nazmul Islam, Monami Roy Chowdhury, Shyam Sarkar, and Dulal C. Ghosh)


Theoretical Study on Ground and Excited States of 3,5-diacetyl-1,4- dihydrolutidine
(Hiroyuki Teramae, Yasuko Y. Maruo, and Jiro Nakamura)pp.103-110

Computational Study of Excited-State Intramolecular-Proton-Transfer of o-Hydroxybenzaldehyde, o-Formyl-Substituted Phenols, and 5-Substituted Salicylaldehydes
(Hiroyuki Teramae, Shin-ichi Nagaoka, and Umpei Nagashima)pp.111-130

Heptahapticity in Binuclear Cycloheptatrienyltungsten Carbonyl Derivatives: Comparison with the Chromium and Molybdenum Analogues
(Xuejun Feng, Xiang Liu, Yaoming Xie, and R. Bruce King)pp.131-150

Moment of Inertia of Chiral Molecules as a Parameter for Calculating Specific Rotation: Conformational Effects in 2-Substituted Butanes
(Jane B. Bogdanov and Bogdan T. Bogdanov)pp.151-168

Theoretical Study of Nucleophilic Behaviour of 3,4-Dioxa-7-thia-cyclopenta[a]pentalene and 3,7-Dioxa-4-thia-cyclopenta[a]pentalene using ab intio and DFT-based Reactivity Descriptors
(Banjo Semire and Olusegun Ayobami Odunola)pp.169-178

Theoretical Study of 1, 3-Dipolar Cycloadditions of Phenyl Azide with Different Olefins Using DFT-based Reactivity Indexes
(Bouacha Samir and A.H Djerourou)pp.179-190


Spin Transition under Influence of Pressure
(Jelena Jeftic)pp.193-202

Detection and Structure of [(LiClO4)2Li]+ in Gas Phase. Smallest Triple Stranded Helix
(Nirmal K. Shee and Dipankar Datta)pp.203-210

An Elliptic Model for Detonation Velocity
(Lemi Turker)pp.211-222

Detonation Velocity –A Molecular Aspect
(Lemi Türker)pp.223-236

Kinetics and Mechanism of the Thermal Decomposition Reaction of 3,6-diphenyl-1,2,3,5-tetroxane in Solution
(Andrea N. Pila, Mariela I. Profeta, Jorge M. Romero, Nelly L. Jorge, and E.A. Castro)pp.237-244

Modeling of Ethylene Polymerization with Zirconocene Catalyst
and Estimation of Kinetic Parameters using Differential Evolution Algorithm
(Nikhil Prakash and Arvind Kumar Sharma)pp.245-260


Topological Study of Schwarzitic Junctions in 1D Lattices
(Marzio De Corato, Giorgio Benedek, Ottorino Ori, and Mihai V. Putz)pp.263-272

All-Pentagonal Face Nano-Dendrimer and Related Structures
(Mircea V. Diudea)pp.273-284

Graphs with Minimal Value of Wiener and Szeged Number
(Petra Sparl, Damir Vukicevic, and Janez Zerovnik)pp.285-292

Overlap Topologies Determining the Predominant Routes of Electrophilic and Nucleophilic Reactions
(V. Gineityte)pp.293-316

Topological Property of Fullerenes with Exactly 50 + 10n Carbon Atoms
(Ali Reza Ashrafi, Ottorino Ori, Ashraf Mottaghi, and Zeinab Mehranian)pp.317-322

New Version of Atom-Bond Connectivity Index of TurC4C8(S) Nanotube
(Mohammad Reza Farahani)pp.323-328


Modeling and Simulation of a Urea-Spray for Automotive Urea-SCR Applications
(Andreas Lundström and Henrik Ström)pp.331-356

Insight into Protein-Backbone H-bonds Contribution to Energetic of Protein-Peptide Binding
(Nenad Juranić, Elena Atanasova, William Kirk, Slobodan Macura and Franklyn G. Prendergast) pp.357-368

Amino Acid Distribution in Transmembrane Regions: A Statistical Analysis and Comparison with Globular Proteins
(A. Roy Choudhury and M. Noviè)pp.369-384


New Approach in Drug Delivery Systems
(Mira Grdisa)pp.387-398

Correlation of the Drug Activities and Identification of the Reactive Sites in the Structure of Some Anti-Tubuculour Juglone Derivatives in Terms of the Molecular Orbital and the Density Functional Descriptors
(Tanmoy Chakraborty and Dulal C. Ghosh)pp.399-426

Modeling Chlorinated Polycyclic Aromatic Hydrocarbons (Cl-PAH) Eco- and Toxicology by QSAR-OECD ToolBox Facility
(Mihai V. Putz, Marina Alexandra Tudoran, and Ana-Maria Putz)


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?
(Darko Butina)pp.441-462

Modeling Eastern Adriatic Photochemical Pollution
(Tomislav Cvitas, Leo Klasinc, Brunislav Matasovic, and Sean P. McGlynn)pp.463-468


Modeling Sulfuric Acid Molecule with Elastic Spheres
(Gavril Niac and Ossi Horovits)pp.471-476

Combinatorial Models of Polymers Subject to a Force
(S.G. Whittington)pp.477-484

Zeolites: Geometry and Combinatorics
(Brigitte Servatius, Herman Servatius, and M.F. Thorpe)pp.485-500

An Algorithm for Computing Atomic Size Incorporating the Relativistic Effect
(Nazmul Islam, Debabrata Biswas, and Dulal C. Ghosh)pp.501-516

Comments on a Graph Model Related to Chemistry
(Edgar G. DuCasse and Louis V. Quintas)pp.517-524

Organizing Principles and Gaps in the Periodic Table: Do We Find Manifestations of Convenience, Anthropocentrism, or Folksonomy?
(Kathleen F. (Kay) Edwards, Jamie C. Williams, and Joel F. Liebman)pp.525-538

Batalin-Fradkin-Tyutin Approach of U(1) Massive Boson in Non−Commutative Space
(Aghileh S. Ebrahimi and M. Monemzadeh)pp.539-548

Index pp.549-562

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