Reprint

# 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 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

Engineering

Environmental & Earth Sciences

Physical Sciences

Summary

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.

Format

- Hardback

License and Copyright

© 2022 by the authors; CC BY-NC-ND license

Keywords

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