Conceptual Density Functional Theory, 2 Volume Set

Edited by one of the most recognized experts in the field, and with contributions from a panel of international experts, this reference book shows how conceptual density functional theory can reconcile empirical observations with in silico calculations using density functional theory, molecular orbital theory and valence bond theory. Chapters on qualitative methods that are capable of rationalizing chemical concepts derived from theory and computation, as well as chapters on fundamental concepts like the computation of chemical bonding, weak interactions and reactivity, are included. This authoritative resource also features in-depth treatments of computational approaches for chemical concepts in excited states, in extended systems and in time-dependent processes.