000			01430nam a2200121Ia 4500
008			220620s9999||||xx |||||||||||||| ||und||
245		4	_aThe Application of Quantum Mechanics in Reactivity of Molecules
546			_aEnglish[eng]
650			_aPyrophosphate||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
700			_aSousa, Sérgio F.
856			_uhttps://mdpi.com/books/pdfview/book/3524
942			_cEB
999			_c34655 _d34655