Role of electronic kinetic energy and resultant gradient information in chemical reactivity

The role of resultant gradient -information concept, reflecting the kinetic energy of electrons, in shaping the molecular electronic structure and reactivity preferences of open reactants is examined. This quantum -information descriptor combines contributions due to both the modulus (probability) a...

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Veröffentlicht in:	Journal of molecular modeling 2019-09, Vol.25 (9), p.259-19, Article 259
1. Verfasser:	Nalewajski, Roman F.
Format:	Artikel
Sprache:	eng
Schlagworte:	Characterization and Evaluation of Materials Charge transfer Chemical bonds Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Decomposition reactions Electronic structure Entropy (Information theory) Kinetic energy Molecular Medicine Molecular structure Organic chemistry Original Paper Reactivity Theoretical and Computational Chemistry Virial theorem Wave functions Zdzislaw Latajka 70th Birthday Festschrift
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