The Application of Quantum Mechanics in Reactivity of Molecules

Edited by
March 2021
182 pages
  • ISBN978-3-0365-0658-6 (Hardback)
  • ISBN978-3-0365-0659-3 (PDF)

This book is a reprint of the Special Issue The Application of Quantum Mechanics in Reactivity of Molecules that was published in

Biology & Life Sciences
Chemistry & Materials Science
Computer Science & Mathematics
Environmental & Earth Sciences
Physical Sciences
Over recent decades, the increase in computational resources, coupled with the popularity of competitive quantum mechanics alternatives (particularly DFT), has promoted the widespread penetration of quantum mechanics calculations into a variety of fields targeting the reactivity of molecules. This book presents a selection of original research papers and review articles illustrating diverse applications of quantum mechanics in the study of problems involving molecules and their reactivity.
  • Hardback
© 2022 by the authors; CC BY-NC-ND license
Pyrophosphate; electronic structure; mechanical properties; optical properties; first-principles calculations; chemical reactivity theory; HSAB principle; information theory; quantum mechanics; regional complementarity rule; virial theorem; free radical scavengers; antioxidants; fluoxetine; depressive disorder; major; oxidative stress; DFT calculations; reactive oxygen species; porphyrins, density functional theory; DFT; surfaces; self-assembly; scanning tunneling microscopy; dispersion; nanostructures; solid state; condensed phase; [NiFeSe] hydrogenase; quantum mechanics (QM)/molecular mechanics (MM), geometry optimizations; vibrational frequency analyses; Fourier transform infrared (FTIR) frequencies; Quercetin molecule; conformational mobility; hydroxyl group; transition state; concerted rotation of the hydroxyl groups; quantum-chemical calculations; quantum technology; chemical kinetics; reaction rate; RRKM theory; master equation; chemical reactivity theory; coordination complexes; donor–acceptor systems; partial electronic flows; phase–current relations; subsystem phases; n/a