Exploring Chemical Concepts Through Theory and Computation

Shubin Liu

• Publisher: Wiley-VCH
• Year: 2024
• Print ISBN: 9783527352487
• eBook ISBN: 9783527843411
• Edition: 1
• Topic: Physical Sciences
• Subtopic: Mathematical & Computational Physics

Deep, theoretical resource on the essence of chemistry, explaining a variety of important concepts including redox states and bond types

Exploring Chemical Concepts Through Theory and Computation provides a comprehensive account of how the three widely used theoretical frameworks of valence bond theory, molecular orbital theory, and density functional theory, along with a variety of important chemical concepts, can between them describe and efficiently and reliably predict key chemical parameters and phenomena. By comparing the three main theoretical frameworks, readers will become competent in choosing the right modeling approach for their task.

The authors go beyond a simple comparison of existing algorithms to show how data-driven theories can explain why chemical compounds behave the way they do, thus promoting a deeper understanding of the essence of chemistry. The text is contributed to by top theoretical and computational chemists who have turned computational chemistry into today's data-driven and application-oriented science.

Exploring Chemical Concepts Through Theory and Computation discusses topics including:

• Orbital-based approaches, density-based approaches, chemical bonding, partial charges, atoms in molecules, oxidation states, aromaticity and antiaromaticity, and acidity and basicity
• Electronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysis
• Electrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decomposition
• Chemical concepts in solids, excited states, spectroscopy and machine learning, and catalysis and machine learning, as well as key connections between related concepts

Aimed at both novice and experienced computational, theoretical, and physical chemists, Exploring Chemical Concepts Through Theory and Computation is an essential reference to gain a deeper, more advanced holistic understanding of the field of chemistry as a whole.

Table of contents

• Cover
• Table of Contents
• Title Page
• Copyright
• Preface
• Foreword
• 10 Questions About Exploring Chemical Concepts Through Theory and Computation
• 1 Chemical Concepts from Molecular Orbital Theory
• 2 Chemical Concepts from Ab Initio Valence Bond Theory
• 3 Chemical Concepts from Conceptual Density Functional Theory
• 4 Chemical Concepts from Density‐Based Approaches in Density Functional Theory
• 5 Chemical Bonding
• 6 Partial Charges
• 7 Atoms in Molecules
• 8 Effective Oxidation States Analysis
• 9 Aromaticity and Antiaromaticity
• 10 Acidity and Basicity
• 11 Sigma Hole Supported Interactions: Qualitative Features, Various Incarnations, and Disputations
• 12 On the Generalization of Marcus Theory for Two‐State Photophysical Processes
• 13 Computational Modeling of CO2 Reduction and Conversion via Heterogeneous and Homogeneous Catalysis
• 14 Excited States in Conceptual DFT
• 15 Modeling the Photophysical Processes of Organic Molecular Aggregates with Inclusion of Intermolecular Interactions and Vibronic Couplings
• 16 Duality of Conjugated π Electrons
• 17 Energy Decomposition Analysis and Its Applications
• 18 Chemical Concepts in Solids
• 19 Toward Interpretable Machine Learning Models for Predicting Spectroscopy, Catalysis, and Reactions
• 20 Learning Design Rules for Catalysts Through Computational Chemistry and Machine Learning
• Index
• End User License Agreement