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Advances in Chemical Modeling. Volume 2 $395.00
Editors: Mihai V. Putz (West University of Timisoara, Timisoara, Romania)
Book Description:
This new book presents and discusses current research in the study of chemical modeling. Topics discussed include chemical action and the transition state reactivity; algebraic chemistry of catalysis; solid-state polymerization kinetics; fractal features of proteins structure and dynamics; modeling 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. (Imprint: Nova Press)

Table of Contents:
Preface
(Mihai V. Putz)

Zero and Vacuum: Parallel Stories of Two Parallel Concepts
(Lionello Pogliani)

Chemical Action and the Transition State Reactivity
(Mihai V. Putz)

On The Algebraic Chemistry of Catalysis
(Cynthia Kolb Whitney)

Modeling of The Solid-State Polymerization Kinetics
(A.M. Kaplan and N.I. Chekunaev)

The Scattering of Particles and Waves on Nucleon Nodes of the Atom
(George P. Shpenkov)

Compressibility of -Ca3N2 to 137 Kb Using Synchrotron Radiation and a Diamond Anvil Cell
(Michael J. Bucknum, Pablo R. Duchowicz, and Eduardo A. Castro)

Dependence of Thermodynamic Characteristics Upon Spatial-Energy Parameter of Free Atoms
(G.А. Kоrablev and G.Е. Zaikov)

On Chemical Hardness Assessment of Aromaticity for Some Organic Compounds
(Mihai V. Putz, Ana Maria Putz, Laura Pitulice, and Vlad Chiriac)

A Quantum Mechanical Calculation of The Reactivity Descriptors of Ammonia (NH3) Molecule During The Physical Process of Its Umbrella (C3v –D3h) Inversion and Identification of The Preferred Conformation of Reaction in The Gas Phase
(Dulal C. Ghosh and Sandip Kumar Rajak)

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
(Dulal C. Ghosh, Nazmul Islam, and Sandip Kumar Rajak)

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
(Dulal C. Ghosh, Nazmul Islam, and Sandip Kumar Rajak)

Density Functional Study on The Stability And Reactivity of Pt(100) and Pt(111) Surfaces Modified by Ni Atoms
(M. B. Lopez and E. A. Castro)

Modeling on Methanol Clusters in Terms of Ab Initio and ABEEM/MM Methods
(Cui Liu, Dong-Xia Zhao, and Zhong-Zhi Yang)

Twisted Phenanthrene and Other Molecular Victims of Steric Repulsion
(Jordi Poater, Miquel Sola, and F. Matthias Bickelhaupt)

Molecular Modeling and Spectroscopic Properties of A Sesquiterpene Lactone, 1-Hydroxy-4-Oxo-11H-4-Noreudesman-6,12-Olide
(Jose R. Molina, Mariela Finetti, Oscar J. Diaz, Juana R. de la Fuente, and Alicia H. Jubert)

Experimental and Theoretical Standard Enthalpies of Formation of 3,6-Dibutanal-1,2,4,5-Tetroxane
(Daniela A. Ayala, Mariela I. Profeta, Jorge M. Romero, Nelly L. Jorge, Vara Gomez, E. Manuel, Eduardo A. Castro, and Alicia H. Jubert)

SMILES-Based QSPR Models of Ionic Lattice Energies
(Eduardo. A. Castro, Alla P. Toropova, Andrey A. Toropov, and Runet Z. Akhmerov)

Spectral-SAR Ecotoxicology of Ionic Liquids-Acetylcholine Interaction on E. Electricus Species
(Mihai V. Putz, Ana-Maria Putz, Vasile Ostafe, and Adrian Chiriac)

Fractal Features of Proteins Structure and Dynamics. Part I-Structure
(Dana Craciun, Laura Pitulice, and Adriana Isvoran)

Fractal Features of Proteins Structure and Dynamics. Part II-Dynamics
(Dana Craciun, Laura Pitulice, and Adriana Isvoran)

Models for the Prediction of A3 Adenosine Receptor Binding Affinity of 2-Chloro-N6-substituted-4´-thioadenosine-5´-uronamides
(Rakesh K. Goyal, Harish Dureja, G. Singh, and A. K. Madan)

Separation of The Electronic and the Steric Effects on the Cu(II/I) Potentials in Cu(I)(N-X)2 Complexes where X = N or O
(Senjuti De and Dipankar Datta)

Bonding in Biologically-Relevant High-Valent Iron Centers
(Radu Silaghi-Dumitrescu)

A Model of The Oral Glucose Tolerance Test That Defines The Gastric Emptying Process
(Horace Martin, Richard Goldstein, Joanne Hologgitas, and Marc Weinberg)

Modeling of The Polyurethane Structure for A Better Antibiotics’ Adsorption
(Florin Borcan, Nicoleta Filimon, and Constantin Bolcu)

Omega Polynomial: Composition Rules in CorSu Lattice
(Mircea V. Diudea)

Omega Polynomial in C84-unit Nano-Dendrimers
(Mircea V. Diudea)

Wiener Index of 1-Pentagon Fullerenic Infinite Lattice
(Franco Cataldo, Ottorino Ori, and Ante Graovac)

Distance in Trees and Laplacian Matrix
(Ivan Gutman and Wenjun Xiao)

On A Class of Integrals Encountered in Theoretical Chemistry
(Ivan Gutman)

Molecular Matrix Based on Chemical Structure and Atomic Number
(Teik-Cheng Lim)

A Note on Wiener- and Kirchhoff-Sum Indices
(Rundan Xing, Bo Zhou and Damir Vukicevic)

Index

   Series:
      Chemistry Research and Applications
   Binding: ebook
   Pub. Date: 2011
   Pages: 7 x 10 (NBC - M)
   ISBN: 978-1-62417-679-1
  
  
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Advances in Chemical Modeling. Volume 2