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- JULIAN ANTOLIN, Sheila López-Rosa, Juan Carlos Angulo, Rodolfo O. Esquivel
- The Journal of chemical physics
- 2010

Quantifying the dissimilarity among two or more many-electron systems by means of their one-particle densities is a hot topic within the physical applications of the information theory. This is a relevant achievement of the so-called "divergence measures," for which several definitions have been considered, each one with its own advantages and difficulties.… (More)

- JULIAN ANTOLIN, Juan Carlos Angulo, Sheila López-Rosa
- The Journal of chemical physics
- 2009

The Fisher divergence (FD) and Jensen-Shannon divergence (JSD) are used in this work with the aim of providing quantitative measures of the discrepancies between two arbitrary D-dimensional distribution functions, the FD being of local character and the JSD of global one. In doing so, the concepts of Fisher information and Shannon entropy associated to a… (More)

- Rodolfo O. Esquivel, Juan Carlos Angulo, Juan Antolín, Jesús S. Dehesa, Sheila López-Rosa, Nelson Flores-Gallegos
- Physical chemistry chemical physics : PCCP
- 2010

The Fisher-Shannon and LMC shape complexities and the Shannon-disequilibrium, Fisher-Shannon and Fisher-disequilibrium information planes, which consist of two localization-delocalization factors, are computed in both position and momentum spaces for the one-particle densities of 90 selected molecules of various chemical types, at the CISD/6-311++G(3df,2p)… (More)

- Sheila López-Rosa, Rodolfo O. Esquivel, Juan Carlos Angulo, Juan Antolín, Jesús S. Dehesa, Nelson Flores-Gallegos
- Journal of chemical theory and computation
- 2010

The utility of the Fisher information measure is analyzed to detect the transition state, the stationary points of a chemical reaction, and the bond breaking/forming regions of elementary reactions such as the simplest hydrogen abstraction and the identity SN2 exchange ones. This is performed by following the intrinsic reaction path calculated at the MP2… (More)

- Rodolfo O. Esquivel, Juan Carlos Angulo, Juan Antolı́n, Jesús S. Dehesa, Sheila López-Rosa, Nelson Flores-Gallegos
- 2010

The Fisher–Shannon and LMC shape complexities and the Shannon–disequilibrium, Fisher–Shannon and Fisher–disequilibrium information planes, which consist of two localization–delocalization factors, are computed in both position and momentum spaces for the one-particle densities of 90 selected molecules of various chemical types, at the CISD/6-311++G(3df,2p)… (More)

I.V. Toranzo, 2 S. López-Rosa, 3, ∗ R. O. Esquivel, 4, † and J.S. Dehesa 2, ‡ Departamento de F́ısica Atómica, Molecular y Nuclear, Universidad de Granada, Granada 18071, Spain Instituto Carlos I de F́ısica Teórica y Computacional, Universidad de Granada, Granada 18071, Spain Departamento de F́ısica Aplicada II, Universidad de Sevilla, Sevilla 41012, Spain… (More)

- Moyocoyani Molina-Espíritu, Rodolfo O. Esquivel, Sheila López-Rosa, Jesús S. Dehesa
- Journal of chemical theory and computation
- 2015

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 and quantum-information approaches are necessary for a full understanding of both the geometry of the quantum probability density of molecular systems and the evolution of a chemical… (More)

- Sheila López-Rosa, Moyocoyani Molina-Espíritu, Rodolfo O. Esquivel, Catalina Soriano-Correa, Jesús S. Dehesa
- Chemphyschem : a European journal of chemical…
- 2016

The relative structural location of a selected group of 27 sulfonamide-like molecules in a chemical space defined by three information theory quantities (Shannon entropy, Fisher information, and disequilibrium) is discussed. This group is composed of 15 active bacteriostatic molecules, 11 theoretically designed ones, and para-aminobenzoic acid. This… (More)

- Rodolfo O. Esquivel, Nelson Flores-Gallegos, +4 authors K. D. Sen
- The journal of physical chemistry. A
- 2010

Information-theoretic measures are employed to describe the course of a three-center chemical reaction in terms of detecting the transition state and the stationary points unfolding the bond-forming and bond-breaking regions which are not revealed in the energy profile. The information entropy profiles for the selected reactions are generated by following… (More)

- Rodolfo O. Esquivel, Moyocoyani Molina-Espíritu, +4 authors Jesús S. Dehesa
- Chemphyschem : a European journal of chemical…
- 2015

In this work we undertake a pioneer information-theoretical analysis of 18 selected amino acids extracted from a natural protein, bacteriorhodopsin (1C3W). The conformational structures of each amino acid are analyzed by use of various quantum chemistry methodologies at high levels of theory: HF, M062X and CISD(Full). The Shannon entropy, Fisher information… (More)

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