Conceptual Density Functional Theory, 2 Teile - Towards a New Chemical Reactivity Theory
Verlag | Wiley-VCH |
Auflage | 2022 |
Seiten | 720 |
Format | 17,5 x 4,4 x 25 cm |
Gewicht | 1642 g |
Artikeltyp | Englisches Buch |
ISBN-10 | 3527348433 |
EAN | 9783527348435 |
Bestell-Nr | 52734843A |
This theoretical and computational reference book aims to narrow the gap between theory and experiment and shows the current state of qualitative computational methods rationalizing chemical concepts, as derived from theory and computation.
Inhaltsverzeichnis:
PART I. FOUNDATIONSHistoric OverviewBasic Functions of CDFTBasic Formulas of CDFTBasic Principles of CDFTPART 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 TheoriesPART 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 FieldsPART IV. IMPLEMENTATIONSRealization of Conceptual Dens ity Functional Theory and Information-Theoretic Approach in the Multiwfn ProgramChemTools: Gain Chemical Insight from Quantum Chemistry Calculations