Conceptual Density Functional Theory A unique resource that combines experimental and theoretical qualitative computing methods for a new foundation of chemical reactivity This two-volume reference book shows how conceptual density functional theory can reconcile empirical observations within silico calculations using density functional theory, molecular orbital theory, and valence bond theory. The ability to predict properties like electronegativity, acidity/basicity, strong covalent and weak intermolecular interactions as well as chemical reactivity makes DFT directly applicable to almost all problems in applied chemistry, from synthetic chemistry to catalyst design and materials characterization. Edited by one of the most recognized experts in the field and contributed to by a panel of international experts, the work addresses topics such as: Qualitative methods that are capable of rationalizing chemical concepts derived from theory and computationFundamental concepts like the computation of chemical bonding, weak interactions, and reactivityComputational approaches for chemical concepts in excited states, extended systems, and time-dependent processesTheoretical chemists and physicists, as well as those applying theoretical calculations to empirical problems, will be able to use this book to gain unique insight into how theory intersects with experimental data in the field of qualitative computation.

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 basicityElectronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysisElectrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decompositionChemical concepts in solids, excited states, spectroscopy and machine learning, and catalysis and machine learning, as well as key connections between related conceptsAimed 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.

Establish a density-based framework for predicting chemical reactivity Density functional theory has proven its accuracy for modeling electronic structure, yet establishing a conceptual framework connecting density to bonding, stability, and reactivity remains challenging. Density-Based Reactivity Theory systematically demonstrates how density-based ideas illuminate physicochemical properties. Written by a pioneer who helped establish this theoretical framework, this reference provides the tools researchers need for precise reactivity predictions. The book shows how electron density analysis enables understanding of molecular interactions and reactivity prediction across chemical, biological, and material systems. Coverage includes recent developments and applications in photochemistry, catalysis, material science, and quantum computing. Researchers gain practical approaches to enhance physicochemical properties of molecules and materials using density-based calculations for modeling and problem solving. Readers will also find: Systematic methods for appreciating bonding, stability, function, and reactivity properties using density functional theory language and frameworksPractical tools and approaches for enhancing physicochemical properties of molecules and materials through density-based computational analysisApplications spanning photochemistry, catalysis, material science, and quantum computing demonstrating real-world implications of density-based reactivity theoryRobust theoretical foundations enabling expanded possibilities for modeling newer and advanced processes, materials, and emerging technologiesGuidance for using density-based calculations to analyze interactions and predict system reactivity in chemistry and physics researchDesigned for computational chemists and physicists in academia and industry, this reference serves researchers modeling chemical, biological, physical, and material systems. Post-graduate students and advanced researchers using density-based calculations for experimental work will find essential theoretical foundations and practical applications for their investigations.

Conceptual Density Functional Theory

A unique resource that combines experimental and theoretical qualitative computing methods for a new foundation of chemical reactivity

This two-volume reference book shows how conceptual density functional theory can reconcile empirical observations within silico calculations using density functional theory, molecular orbital theory, and valence bond theory. The ability to predict properties like electronegativity, acidity/basicity, strong covalent and weak intermolecular interactions as well as chemical reactivity makes DFT directly applicable to almost all problems in applied chemistry, from synthetic chemistry to catalyst design and materials characterization.

Edited by one of the most recognized experts in the field and contributed to by a panel of international experts, the work addresses topics such as:

Qualitative methods that are capable of rationalizing chemical concepts derived from theory and computation Fundamental concepts like the computation of chemical bonding, weak interactions, and reactivity Computational approaches for chemical concepts in excited states, extended systems, and time-dependent processes

Theoretical chemists and physicists, as well as those applying theoretical calculations to empirical problems, will be able to use this book to gain unique insight into how theory intersects with experimental data in the field of qualitative computation.

Conceptual Density Functional Theory

A unique resource that combines experimental and theoretical qualitative computing methods for a new foundation of chemical reactivity

This two-volume reference book shows how conceptual density functional theory can reconcile empirical observations within silico calculations using density functional theory, molecular orbital theory, and valence bond theory. The ability to predict properties like electronegativity, acidity/basicity, strong covalent and weak intermolecular interactions as well as chemical reactivity makes DFT directly applicable to almost all problems in applied chemistry, from synthetic chemistry to catalyst design and materials characterization.

Edited by one of the most recognized experts in the field and contributed to by a panel of international experts, the work addresses topics such as:

Qualitative methods that are capable of rationalizing chemical concepts derived from theory and computation Fundamental concepts like the computation of chemical bonding, weak interactions, and reactivity Computational approaches for chemical concepts in excited states, extended systems, and time-dependent processes

Theoretical chemists and physicists, as well as those applying theoretical calculations to empirical problems, will be able to use this book to gain unique insight into how theory intersects with experimental data in the field of qualitative computation.

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 basicityElectronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysisElectrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decompositionChemical 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.

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 basicityElectronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysisElectrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decompositionChemical 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.

Establish a density-based framework for predicting chemical reactivity Density functional theory has proven its accuracy for modeling electronic structure, yet establishing a conceptual framework connecting density to bonding, stability, and reactivity remains challenging. Density-Based Reactivity Theory systematically demonstrates how density-based ideas illuminate physicochemical properties. Written by a pioneer who helped establish this theoretical framework, this reference provides the tools researchers need for precise reactivity predictions. The book shows how electron density analysis enables understanding of molecular interactions and reactivity prediction across chemical, biological, and material systems. Coverage includes recent developments and applications in photochemistry, catalysis, material science, and quantum computing. Researchers gain practical approaches to enhance physicochemical properties of molecules and materials using density-based calculations for modeling and problem solving. Readers will also find: Systematic methods for appreciating bonding, stability, function, and reactivity properties using density functional theory language and frameworks Practical tools and approaches for enhancing physicochemical properties of molecules and materials through density-based computational analysis Applications spanning photochemistry, catalysis, material science, and quantum computing demonstrating real-world implications of density-based reactivity theory Robust theoretical foundations enabling expanded possibilities for modeling newer and advanced processes, materials, and emerging technologies Guidance for using density-based calculations to analyze interactions and predict system reactivity in chemistry and physics research Designed for computational chemists and physicists in academia and industry, this reference serves researchers modeling chemical, biological, physical, and material systems. Post-graduate students and advanced researchers using density-based calculations for experimental work will find essential theoretical foundations and practical applications for their investigations.

Establish a density-based framework for predicting chemical reactivity Density functional theory has proven its accuracy for modeling electronic structure, yet establishing a conceptual framework connecting density to bonding, stability, and reactivity remains challenging. Density-Based Reactivity Theory systematically demonstrates how density-based ideas illuminate physicochemical properties. Written by a pioneer who helped establish this theoretical framework, this reference provides the tools researchers need for precise reactivity predictions. The book shows how electron density analysis enables understanding of molecular interactions and reactivity prediction across chemical, biological, and material systems. Coverage includes recent developments and applications in photochemistry, catalysis, material science, and quantum computing. Researchers gain practical approaches to enhance physicochemical properties of molecules and materials using density-based calculations for modeling and problem solving. Readers will also find: Systematic methods for appreciating bonding, stability, function, and reactivity properties using density functional theory language and frameworks Practical tools and approaches for enhancing physicochemical properties of molecules and materials through density-based computational analysis Applications spanning photochemistry, catalysis, material science, and quantum computing demonstrating real-world implications of density-based reactivity theory Robust theoretical foundations enabling expanded possibilities for modeling newer and advanced processes, materials, and emerging technologies Guidance for using density-based calculations to analyze interactions and predict system reactivity in chemistry and physics research Designed for computational chemists and physicists in academia and industry, this reference serves researchers modeling chemical, biological, physical, and material systems. Post-graduate students and advanced researchers using density-based calculations for experimental work will find essential theoretical foundations and practical applications for their investigations.

Conceptual Density Functional Theory A unique resource that combines experimental and theoretical qualitative computing methods for a new foundation of chemical reactivity This two-volume reference book shows how conceptual density functional theory can reconcile empirical observations within silico calculations using density functional theory, molecular orbital theory, and valence bond theory. The ability to predict properties like electronegativity, acidity/basicity, strong covalent and weak intermolecular interactions as well as chemical reactivity makes DFT directly applicable to almost all problems in applied chemistry, from synthetic chemistry to catalyst design and materials characterization. Edited by one of the most recognized experts in the field and contributed to by a panel of international experts, the work addresses topics such as: Qualitative methods that are capable of rationalizing chemical concepts derived from theory and computationFundamental concepts like the computation of chemical bonding, weak interactions, and reactivityComputational approaches for chemical concepts in excited states, extended systems, and time-dependent processesTheoretical chemists and physicists, as well as those applying theoretical calculations to empirical problems, will be able to use this book to gain unique insight into how theory intersects with experimental data in the field of qualitative computation.

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 basicityElectronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysisElectrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decompositionChemical concepts in solids, excited states, spectroscopy and machine learning, and catalysis and machine learning, as well as key connections between related conceptsAimed 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.

Establish a density-based framework for predicting chemical reactivity Density functional theory has proven its accuracy for modeling electronic structure, yet establishing a conceptual framework connecting density to bonding, stability, and reactivity remains challenging. Density-Based Reactivity Theory systematically demonstrates how density-based ideas illuminate physicochemical properties. Written by a pioneer who helped establish this theoretical framework, this reference provides the tools researchers need for precise reactivity predictions. The book shows how electron density analysis enables understanding of molecular interactions and reactivity prediction across chemical, biological, and material systems. Coverage includes recent developments and applications in photochemistry, catalysis, material science, and quantum computing. Researchers gain practical approaches to enhance physicochemical properties of molecules and materials using density-based calculations for modeling and problem solving. Readers will also find: Systematic methods for appreciating bonding, stability, function, and reactivity properties using density functional theory language and frameworksPractical tools and approaches for enhancing physicochemical properties of molecules and materials through density-based computational analysisApplications spanning photochemistry, catalysis, material science, and quantum computing demonstrating real-world implications of density-based reactivity theoryRobust theoretical foundations enabling expanded possibilities for modeling newer and advanced processes, materials, and emerging technologiesGuidance for using density-based calculations to analyze interactions and predict system reactivity in chemistry and physics researchDesigned for computational chemists and physicists in academia and industry, this reference serves researchers modeling chemical, biological, physical, and material systems. Post-graduate students and advanced researchers using density-based calculations for experimental work will find essential theoretical foundations and practical applications for their investigations.

Conceptual Density Functional Theory

A unique resource that combines experimental and theoretical qualitative computing methods for a new foundation of chemical reactivity

This two-volume reference book shows how conceptual density functional theory can reconcile empirical observations within silico calculations using density functional theory, molecular orbital theory, and valence bond theory. The ability to predict properties like electronegativity, acidity/basicity, strong covalent and weak intermolecular interactions as well as chemical reactivity makes DFT directly applicable to almost all problems in applied chemistry, from synthetic chemistry to catalyst design and materials characterization.

Edited by one of the most recognized experts in the field and contributed to by a panel of international experts, the work addresses topics such as:

Qualitative methods that are capable of rationalizing chemical concepts derived from theory and computation Fundamental concepts like the computation of chemical bonding, weak interactions, and reactivity Computational approaches for chemical concepts in excited states, extended systems, and time-dependent processes

Theoretical chemists and physicists, as well as those applying theoretical calculations to empirical problems, will be able to use this book to gain unique insight into how theory intersects with experimental data in the field of qualitative computation.

Conceptual Density Functional Theory

A unique resource that combines experimental and theoretical qualitative computing methods for a new foundation of chemical reactivity

This two-volume reference book shows how conceptual density functional theory can reconcile empirical observations within silico calculations using density functional theory, molecular orbital theory, and valence bond theory. The ability to predict properties like electronegativity, acidity/basicity, strong covalent and weak intermolecular interactions as well as chemical reactivity makes DFT directly applicable to almost all problems in applied chemistry, from synthetic chemistry to catalyst design and materials characterization.

Edited by one of the most recognized experts in the field and contributed to by a panel of international experts, the work addresses topics such as:

Qualitative methods that are capable of rationalizing chemical concepts derived from theory and computation Fundamental concepts like the computation of chemical bonding, weak interactions, and reactivity Computational approaches for chemical concepts in excited states, extended systems, and time-dependent processes

Theoretical chemists and physicists, as well as those applying theoretical calculations to empirical problems, will be able to use this book to gain unique insight into how theory intersects with experimental data in the field of qualitative computation.

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 basicityElectronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysisElectrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decompositionChemical 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.

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 basicityElectronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysisElectrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decompositionChemical 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.

Establish a density-based framework for predicting chemical reactivity Density functional theory has proven its accuracy for modeling electronic structure, yet establishing a conceptual framework connecting density to bonding, stability, and reactivity remains challenging. Density-Based Reactivity Theory systematically demonstrates how density-based ideas illuminate physicochemical properties. Written by a pioneer who helped establish this theoretical framework, this reference provides the tools researchers need for precise reactivity predictions. The book shows how electron density analysis enables understanding of molecular interactions and reactivity prediction across chemical, biological, and material systems. Coverage includes recent developments and applications in photochemistry, catalysis, material science, and quantum computing. Researchers gain practical approaches to enhance physicochemical properties of molecules and materials using density-based calculations for modeling and problem solving. Readers will also find: Systematic methods for appreciating bonding, stability, function, and reactivity properties using density functional theory language and frameworks Practical tools and approaches for enhancing physicochemical properties of molecules and materials through density-based computational analysis Applications spanning photochemistry, catalysis, material science, and quantum computing demonstrating real-world implications of density-based reactivity theory Robust theoretical foundations enabling expanded possibilities for modeling newer and advanced processes, materials, and emerging technologies Guidance for using density-based calculations to analyze interactions and predict system reactivity in chemistry and physics research Designed for computational chemists and physicists in academia and industry, this reference serves researchers modeling chemical, biological, physical, and material systems. Post-graduate students and advanced researchers using density-based calculations for experimental work will find essential theoretical foundations and practical applications for their investigations.

Establish a density-based framework for predicting chemical reactivity Density functional theory has proven its accuracy for modeling electronic structure, yet establishing a conceptual framework connecting density to bonding, stability, and reactivity remains challenging. Density-Based Reactivity Theory systematically demonstrates how density-based ideas illuminate physicochemical properties. Written by a pioneer who helped establish this theoretical framework, this reference provides the tools researchers need for precise reactivity predictions. The book shows how electron density analysis enables understanding of molecular interactions and reactivity prediction across chemical, biological, and material systems. Coverage includes recent developments and applications in photochemistry, catalysis, material science, and quantum computing. Researchers gain practical approaches to enhance physicochemical properties of molecules and materials using density-based calculations for modeling and problem solving. Readers will also find: Systematic methods for appreciating bonding, stability, function, and reactivity properties using density functional theory language and frameworks Practical tools and approaches for enhancing physicochemical properties of molecules and materials through density-based computational analysis Applications spanning photochemistry, catalysis, material science, and quantum computing demonstrating real-world implications of density-based reactivity theory Robust theoretical foundations enabling expanded possibilities for modeling newer and advanced processes, materials, and emerging technologies Guidance for using density-based calculations to analyze interactions and predict system reactivity in chemistry and physics research Designed for computational chemists and physicists in academia and industry, this reference serves researchers modeling chemical, biological, physical, and material systems. Post-graduate students and advanced researchers using density-based calculations for experimental work will find essential theoretical foundations and practical applications for their investigations.