Book Details


Conceptual Density Functional Theory: Towards a New Chemical Reactivity Theory / Shubin Liu

Publication year: 2022

ISBN: 3527348433

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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.

Subject: Chemistry, Computational Chemistry & Molecular Modeling, Density functionals, Chemical reaction, Quantum chemistry