The Application of Quantum Mechanics in Reactivity of Molecules

doi:10.3390/books978-3-0365-0659-3

Download Url(s)

https://mdpi.com/books/pdfview/book/3524

Contributor(s)

Sousa, Sérgio F. (editor)

Language

English

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Abstract

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.

URI

https://directory.doabooks.org/handle/20.500.12854/68504

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; coordination complexes; donor–acceptor systems; partial electronic flows; phase–current relations; subsystem phases; n/a