Conceptual Density Functional Theory, 2 Volume Set

Towards a New Chemical Reactivity Theory

Inbunden, Engelska, 2022

2 972 kr

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Beskrivning

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.

Produktinformation

Utgivningsdatum:2022-04-27
Mått:170 x 244 x 44 mm
Vikt:1 644 g
Format:Inbunden
Språk:Engelska
Antal sidor:720
Förlag:Wiley-VCH Verlag GmbH
ISBN:9783527348435

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Mer om författaren

Dr. Shubin Liu is a Senior Computational Scientist at the Research Computing Center and an Adjunct Professor at the Department of Chemistry, University of North Carolina at Chapel Hill. He obtained his Ph.D. degree with Robert G. Parr in 1996 and postdoctoral training with Weitao Yang of Duke University. He has been an independent researcher since 2000, focusing on developing a chemical reactivity theory using density functional theory language. Dr. Shubin Liu has authored over 200 peer-reviewed publications and is recognized in the field by various scientific awards including the Wiley-IJQC Young Investigator Award.

Innehållsförteckning

PART I. FOUNDATIONSHistoric OverviewBasic Functions of CDFTBasic Formulas of CDFTBasic Principles of CDFT PART II. EXTENSIONSExcited state CDFTDegenerate State CDFTSpin CDFTTemperature Dependent CDFTTime-dependent CDFTRegioselectivity in CDFTCharge Transfer in CDFTAction FluxMechanic ForceHSAB & BeyondInformation-Theoretic ApproachThe Linear Response Function and Alchemical MethodValence State Concepts and their Implications for Conceptual DFTChemical InformationMolecular ShapeBridging Conceptual Density Functional and Valence Bond Theories PART III. APPLICATIONSChemical Bonding Molecular Acidity, PCET, and Metal Specificity Reaction MechanismPolar Cycloaddition Reactions: Reactivity and Site SelectivityPolymorphismVariation in Reactivity on Hydrogen StorageThe Fukui Function in Extended Systems: Theory and ApplicationsFermi Softness in Surface CatalysisABEEM Polarizable Force FieldCharge Transfer and Polarization in Force Fields PART IV. IMPLEMENTATIONSRealization of Conceptual Density Functional Theory and Information-Theoretic Approach in the Multiwfn ProgramChemTools: Gain Chemical Insight from Quantum Chemistry Calculations