Advances in chemical modeling. Volume 4 /

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 geometri...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Putz, Mihai V.
Formato: Electrónico eBook
Idioma:Inglés
Publicado: New York : Nova Science, 2013.
Colección:Chemistry research and applications series.
Temas:
Chemical models.
Models, Chemical
Modèles chimiques.
SCIENCE > Chemistry > General.
Acceso en línea:Texto completo
Tabla de Contenidos:
  • ""ADVANCES IN CHEMICAL MODELING. VOLUME 4""; ""ADVANCES IN CHEMICAL MODELING. VOLUME 4""; ""LIBRARY OF CONGRESS CATALOGING-IN-PUBLICATION DATA""; ""CONTENTS""; ""PREFACE: CHEMICAL MODELING IN NATURAL SCIENCES""; ""STRUCTURAL PHYSICAL CHEMISTRY""; ""Chapter 1: FROM KOHN-SHAM TO GROSS-PITAEVSKY EQUATION WITHIN BOSE-EINSTEIN CONDENSATION y-THEORY""; ""Abstract""; ""1. Introduction""; ""2. Hohenberg-Kohn and Kohn-Sham Systems within BEC""; ""3. Local Density Approximation""; ""Conclusion""; ""Acknowledgments""; ""References""
  • ""Chapter 2: GENERALIZING THE MCCLELLAND AND KOOLEN-MOULTON INEQUALITIES FOR TOTALp-ELECTRON ENERGY""""Abstract""; ""1. Introduction""; ""2. The HÂ?older Inequality""; ""3. Generalizing the McClelland Upper Bound""; ""4. Generalizing the Koolenâ€?Moulton Upper Bound""; ""5. An Improvement for Bipartite Graphs""; ""Acknowledgment""; ""References""; ""Chapter 3: INTERNUCLEAR SEPARATIONS USING LEAST SQUARES AND NEURAL NETWORKS FOR 46 NEW MAIN-GROUP DIATOMICS""; ""Abstract""; ""1. Introduction""; ""2. The Least-Squares Analysis""; ""3. Inclusion of the Neural-Network Forecasts""; ""4. Accuracy""
  • ""5. Discussion""""Acknowledgments""; ""References""; ""Chapter 4: NORMALIZATION OF ATOMIC SPACE BASED ON THE SIX-DIMENSIONAL CUBOCTAHEDRON""; ""Abstract""; ""1. Introduction""; ""2. Electron Location Theory""; ""3. Six Dimension Theory""; ""4. Five-Fold Symmetry""; ""5. Quarks as Nucleons Theory""; ""6. Quantum Gravity Theory""; ""7. Quantum Levitation Mechanism Theory""; ""Conclusion""; ""References""; ""Chapter 5: THE ALGEBRAIC CHEMISTRY OF ELECTRONEGATIVITY""; ""Abstract""; ""1. Introduction""; ""2. The AC Model""; ""3. Inclusion of All Relevant Electrons""
  • ""4. The Main Transition Groups""""5. Noble Elements and Highest Values""; ""6. The Silicon Rule""; ""7. The Carbon Rule""; ""8. The Metalloids Band""; ""Conclusion""; ""Appendix 1. IPâ€?s for Selected Ions of Selected Elements""; ""Appendix 2. IPâ€?s for All Elements in Their Neutral States""; ""References""; ""Chapter 6: THE CORRELATION OF THE VARIATION OF THE CHEMICAL REACTIVITY AND SITE SELECTIVITY OF BENZENE, NAPHTHALENE AND AZULENE IN TERMS OF DENSITY FUNCTIONAL DESCRIPTORS""; ""Abstract""; ""1. Introduction""
  • ""2. The Quantum Mechanical Descriptors in the Study of the Relative Order of Reactivity, Stability and the Site Selectivity""""3. The Algorithm of Evaluating The Global and the Local Descriptors""; ""4. Method of Computation""; ""5. Discussion""; ""Conclusion""; ""References""; ""STRUCTURAL COMPUTATIONAL CHEMISTRY""; ""Chapter 7: THEORETICAL STUDY ON GROUND AND EXCITED STATES OF 3,5-DIACETYL-1,4- DIHYDROLUTIDINE""; ""Abstract""; ""1. Introduction""; ""2. Method of Calculations""; ""3. Results and Discussion""; ""Conclusion""; ""Acknowledgments""; ""References and Note""

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