Conceptual Density Functional Theory - Towards a New Chemical Reactivity Theory

Conceptual Density Functional Theory is a two-volume reference book that combines experimental and theoretical qualitative computing methods to reconcile empirical observations with silico calculations. It can predict properties like electronegativity,acidity/basicity,strong covalent and weak intermolecular interactions,and chemical reactivity, making it applicable to almost all problems in applied chemistry.

Format: Hardback
Length: 720 pages
Publication date: 27 April 2022
Publisher: Wiley-VCH Verlag GmbH

Conceptual Density Functional Theory (DFT) is a groundbreaking resource that seamlessly integrates experimental and theoretical qualitative computing methods to establish a novel foundation for chemical reactivity. This comprehensive two-volume reference book elucidates how DFT can harmonize empirical observations with silico calculations employing density functional theory, molecular orbital theory, and valence bond theory. By leveraging its predictive capabilities, DFT finds widespread application in nearly all domains of applied chemistry, spanning from synthetic chemistry to catalyst design and materials characterization.

Edited by a renowned expert in the field and featuring contributions from a diverse panel of international experts, this work delves into various topics, including:

Qualitative methods that empower the rationalization of chemical concepts derived from theory and computation.
Fundamental concepts such as 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 utilizing theoretical calculations to address empirical problems, will greatly benefit from this book as it provides unique insights into how theory intersects with experimental data in the realm of qualitative computation.

Weight: 1642g
Dimension: 253 x 176 x 44 (mm)
ISBN-13: 9783527348435