We investigate the course of an elementary chemical reaction from the perspective of
information theory in 3 D space through the hypersurface of several information-theoretic (IT) …

The discrepancy among one-electron and two-electron densities for diverse N-electron
atomss, enclosing neutral systems (with nuclear charge Z= N) and charge-one ions (| N− Z …

The water molecule and a hydrogenic abstraction reaction are used to explore in detail
some quantum entanglement features of chemical interest. We illustrate that the energetic …

In this work we undertake a pioneer information‐theoretical analysis of 18 selected amino
acids extracted from a natural protein, bacteriorhodopsin (1C3W). The conformational …

A system of equations is obtained for describing the dynamics of the secondary
photoreaction of two-level molecules emitting spontaneous fluorescence at initial excitation …

Получена система уравнений, описывающая динамику вторичной фотореакции
двухуровневых молекул, излучающих спонтанную флуоресценцию при начальном …

Quantum entanglement features exhibited by the reaction path of some selected elementary
chemical reactions: hydrogenic abstraction, nucleophilic hydrogenic substitution, three‐atom …

An information-theoretical complexity analysis of the SN2 exchange reaction for CH3Cl+ F−
is performed in both position and momentum spaces by means of the following composite …

The course of the Diels-Alder reactions of cyclopentadiene and maleic anhydride were
studied. Two reaction paths were modelled: endo-and exo-selective paths. All structures …

Structural elucidation through experiments (eg, X-ray diffraction and Rietveld refinements)
and quantum chemical computations has seen tremendous progress in the last few …