Conceptual density functional theory : towards a new chemical reactivity theory /: towards a new chemical reactivity theory. (2022)

• Record Type: Book
• Further Information: Note: Shubin Liu.
• Authors: Liu, Shubin
• Contents: PART I. FOUNDATIONS; Historic Overview; Basic Functions of CDFT; Basic Formulas of CDFT; Basic Principles of CDFT; PART II. EXTENSIONS; Excited state CDFT; Degenerate State CDFT; Spin CDFT; Temperature Dependent CDFT; Time-dependent CDFT; Regioselectivity in CDFT; Charge Transfer in CDFT; Action Flux; Mechanic Force; HSAB & Beyond; Information-Theoretic Approach; The Linear Response Function and Alchemical Method; Valence State Concepts and their Implications for Conceptual DFT; Chemical Information; Molecular Shape; Bridging Conceptual Density Functional and Valence Bond Theories; PART III. APPLICATIONS; Chemical Bonding; Molecular Acidity, PCET, and Metal Specificity; Reaction Mechanism; Polar Cycloaddition Reactions: Reactivity and Site Selectivity; Polymorphism; Variation in Reactivity on Hydrogen Storage; The Fukui Function in Extended Systems: Theory and Applications; Fermi Softness in Surface Catalysis; ABEEM Polarizable Force Field; Charge Transfer and Polarization in Force Fields; PART IV. IMPLEMENTATIONS; Realization of Conceptual Density Functional Theory and Information-Theoretic Approach in the Multiwfn Program; ChemTools: Gain Chemical Insight from Quantum Chemistry Calculations
• Edition: 1st
• Publisher Details: Weinheim : Wiley-VCH
• Publication Date: 2022
• Extent: 1 online resource
• Subjects: 541.28; Density functionals; Chemical reaction, Conditions and laws of; Quantum chemistry
• Languages: English
• ISBNs: 9783527829934
• Notes: Note: Description based on CIP data; resource not viewed.
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.