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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.

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 --- donor-acceptor systems --- phase-current relations