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Chemical Information and Computational Challenges in the 21st Century
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Editors: Mihai V. Putz (West University of Timisoara, Romania)
Book Description:
While many fields of our current life and technology make use of the involvement of chemistry, even in a subtle way as quantum-, mathematical-, physical-, nano-, bio-, or eco-, and chemical disciplines, the chemistry itself drives almost all nature cycles through the atomic and molecular structure and reactivity universal principles. This new book presents an interdisciplinary-internationally picture of chemical information embedded in various micro- and macro- systems in order to show how fertile the field of research and knowledge is thanks to chemistry. (Imprint: Nova Press)

Table of Contents:
Foreword: The Dawns Of Xxi Century in Chemistry
(Mihai V. Putz, Chemistry Department, West University of Timisoara, Pestalozzi, Romania)

Chapter 1. Conceptual Density Functional Theory: From Inhomogeneous Electronic Gas to Bose-Einstein Condensates;pp. 1-60
(Mihai V. Putz,West University of Timisoara, Romania and others)

Chapter 2. Information Tools For Probing Chemical Bonds;pp. 61-100
(Roman F. Nalewajski, Dept. of Theoretical Chemistry, Jagiellonian Univ.,Cracow, Poland)

Chapter 3. Structural Classification of Complex Molecules by Information Entropy and Equipartition Conjecture;pp. 101-139
(Francisco Torrens and Gloria Castellano, Institut Universitari de Ciencia Molecular, Universitat de Valencia, Edifici dInstituts de Paterna, Valencia, Spain and others)

Chapter 4. Computation of Quantum Mechanical Hybridization and Dipole Correlation of Electronic Structures of Molecules in Terms of the Localized Molecular Orbitals;pp. 141-151
(Dulal C. Ghosh, Department of Chemistry, University of Kalyani, India)

Chapter 5. Assumptions of Quantum Chemistry;pp. 153-180
(Jan C. A. Boeyens and C.J.H. Schutte, University of Pretoria, Faculty of Natural and Agricultural Sciences, School of Physical Sciences, Department of Chemistry, Pretoria South Africa)

Chapter 6. Two-Level Dipolar System in a Thermal Bath Interacting with a Dinamic Perturbation;pp. 181-195
(Jose Luis Paz, A. Mastrodoménico and A. Mendoza-Garcia, Departamento de Química, Universidad, Venezuela)

Chapter 7. Data Location in a Four-Dimensional Periodic System of Diatomic Molecules;pp. 197-212
(Gary W. Burdick, Andrews University,Berrien Springs,Michigan,USA and Ray Hefferlin, Southern Adventist University, Collegedale, Tennessee, USA)

Chapter 8. United Atom Model Approach for the Description of Intermolecular Potential Energy in Computational Chemistry;pp. 213-222
(Teik-Cheng Lim, Rajendra Acharya, School of Science and Technology, SIM University (UniSIM) Singapore and others)

Chapter 9. Stereoisograms: A Remedy Against Oversimplified Dichotomy between Enantiomers and Diastereomers in Stereochemistry;pp. 223-242
(Shinsaku Fujita, Shonan Institute of Chemoinformatics and Mathematical Chemistry, Japan)

Chapter 10. Orthogonal Regression Methods in Chemical Modeling;pp. 243-259
(Emili Besalu, Jesus V. de Julian-Ortiz, Lionello Pogliani, Institute of Computational Chemistry, Universitat de Girona, Facultat de Ciencies, Av. Montilivi s/n, 17071 Girona, Spain and others)

Chapter 11. Zagreb Indices;pp. 261-275
(B. Lucic, S. Nikolic, N. Trinajstic, The Rugjer Boskovic Institute, Croatia)

Chapter 12. Towards Accurate Virtual Screening Technologies: Sampling of Chemical Space and Applicability Domain Estimation;pp. 277-297
(Alan Talevi, Eduardo A. Castro, Luis Bruno Blanch, Research Institute of Theoretical and Applied Physical Chemistry (INIFTA), Theoretical Chemistry Division, Faculty of Exact Sciences, Chemistry Department, La Plata National University, Buenos Aires, Argentina and others)

Chapter 13. How Well is Conformational Space Covered?;pp. 299-313
(Lydia Benkaidali, Kamel Mansouri, Pierre Tuffery, François Andre and
Michel Petitjean, CEA/DSV/iBiTec-S/SB2SM (CNRS URA 2096)
Saclay,France and others)

Chapter 14. Porphyrins at the Interface with Nanomaterials;pp. 315-348
(Eugenia Fagadar – Cosma, Romanian Academy, Timisoara Institute of Chemistry, Timisoara, Romania)

Index

   Series:
      Chemistry Research and Applications
      Chemical Engineering Methods and Technology
   Binding: Hardcover
   Pub. Date: 2012
   Pages: 7 x 10 (NBC - C) 357pp.
   ISBN: 978-1-61209-712-1
   Status: AV
  
Status Code Description
AN Announcing
FM Formatting
PP Page Proofs
FP Final Production
EP Editorial Production
PR At Prepress
AP At Press
AV Available
  
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Chemical Information and Computational Challenges in the 21st Century