Exploring Chemical Concepts Through Theory and Computation

Exploring Chemical Concepts Through Theory and Computation

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A comprehensive account of how to use theoretical models to describe and predict key chemical parameters and phenomena, from electron transfer to bond strength, and from acid-base behavior to aromaticity.

1. Chemical Concepts from Molecular Orbital Theory<br>2. Chemical Concepts from Ab Initio Valence Bond Theory<br>3. Chemical Concepts from Conceptual Density Functional Theory<br>4. Chemical Concepts from Density-Based Approaches in Density Functional Theory<br>5. Chemical Bonding<br>6. Partial Charges<br>7. Atoms in Molecules<br>8. Effective Oxidation States Analysis<br>9. Aromaticity and Antiaromaticity<br>10. Acidity and Basicity<br>11. Sigma Hole Supported Interactions: Qualitative Features, Various Incarnations, and Disputations<br>12. On the Generalization of Marcus Theory for Two-State Photophysical Processes<br>13. Computational Modeling of CO2 Reduction and Conversion via Heterogeneous and Homogeneous Catalysis<br>14. Excited States in Conceptual DFT<br>15. Modeling the Photophysical Processes of Organic Molecular Aggregates with Inclusion of Intermolecular Interactions and Vibronic Couplings<br>16. Duality of Conjugated ¿¿ Electrons<br>17. Energy Decomposition Analysis and Its Applications<br>18. Chemical Concepts in Solids<br>19. Toward Interpretable Machine Learning Models for Predicting Spectroscopy, Catalysis, and Reactions<br>20. Learning Design Rules for Catalysts Through Computational Chemistry and Machine Learning<br>1. Chemical Concepts from Molecular Orbital Theory<br>2. Chemical Concepts from Ab Initio Valence Bond Theory<br>3. Chemical Concepts from Conceptual Density Functional Theory<br>4. Chemical Concepts from Density-Based Approaches in Density Functional Theory<br>5. Chemical Bonding<br>6. Partial Charges<br>7. Atoms in Molecules<br>8. Effective Oxidation States Analysis<br>9. Aromaticity and Antiaromaticity<br>10. Acidity and Basicity<br>11. Sigma Hole Supported Interactions: Qualitative Features, Various Incarnations, and Disputations<br>12. On the Generalization of Marcus Theory for Two-State Photophysical Processes<br>13. Computational Modeling of CO2 Reduction and Conversion via Heterogeneous and Homogeneous Catalysis<br>14. Excited States in Conceptual DFT<br>15. Modeling the Photophysical Processes of Organic Molecular Aggregates with Inclusion of Intermolecular Interactions and Vibronic Couplings<br>16. Duality of Conjugated ¿¿ Electrons<br>17. Energy Decomposition Analysis and Its Applications<br>18. Chemical Concepts in Solids<br>19. Toward Interpretable Machine Learning Models for Predicting Spectroscopy, Catalysis, and Reactions<br>20. Learning Design Rules for Catalysts Through Computational Chemistry and Machine Learning<br> <br>
ISBN 9783527352487
Artikelnummer 9783527352487
Medientyp Buch
Auflage 1. Auflage
Copyrightjahr 2024
Verlag Wiley-VCH
Umfang 592 Seiten
Abbildungen 18 Tabellen
Sprache Englisch