Download PDF FlyerAbstract
A rudimentary treatment of density functional theory (DFT) is presented in this article. Various global and local reactivity descriptors are defined within the broad framework of conceptual DFT. A theory of chemical reactivity is developed in terms of these descriptors and the associated electronic structure principles.
Keywords: Density Functional Theory (DFT), chemical reactivity, electronegativity, chemical potential, chemical hardness, chemical softness, polarizability, electrophilicity index, Fukui function, local softness, local hardness, philicity, electronegativity equalization principle, HSAB principle, maximum hardness principle, minimum polarizability principle, minimum electrophilicity principle, minimum magnetizability principle, electrophilicity equalization principle, Quantum Fluid Dynamics (QFD), Time Dependent Density Functional Theory (TDDFT), Quantum Fluid Density Functional Theory (QFDFT).
Related Journals
Current Chinese Chemistry
Anti-Cancer Agents in Medicinal Chemistry
The Natural Products Journal
Current Chinese Science
Combinatorial Chemistry & High Throughput Screening
Current Bioactive Compounds
Current Computer-Aided Drug Design
Current Analytical Chemistry
Current Science, Engineering and Technology
Current Catalysis
Related Books
A Journey Through Water: A Scientific Exploration of The Most Anomalous Liquid on Earth
Advances in Mathematical Chemistry and Applications Volume 1 (Revised Edition)
Advances in Organic Synthesis
Advances in Organic Synthesis
Advances in Organic Synthesis
Advances in Organic Synthesis
Advances in Organic Synthesis
Advances in Organic Synthesis
Advances in Organic Synthesis
