Search Results - "Esquivel, Rodolfo O."

The Separability Problem in Molecular Quantum Systems: Information‐Theoretic Framework for Atoms in Molecules by Esquivel, Rodolfo O., Carrera, Edmundo

“…Even though molecules are fundamentally quantum entities, the concept of a molecule retains certain classical attributes concerning its constituents. This…”
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3 D Information-Theoretic Analysis of the Simplest Hydrogen Abstraction Reaction by Esquivel, Rodolfo O, Molina-Espíritu, Moyocoyani, López-Rosa, Sheila

“…We investigate the course of an elementary chemical reaction from the perspective of information theory in 3 space through the hypersurface of several…”
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3D Information-Theoretic Analysis of the Simplest Hydrogen Abstraction Reaction by Esquivel, Rodolfo O., Molina-Espíritu, Moyocoyani, López-Rosa, Sheila

“…We investigate the course of an elementary chemical reaction from the perspective of information theory in 3D space through the hypersurface of several…”
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Phenomenological description of the acidity of the citric acid and its deprotonated species: informational-theoretical study by Vázquez-Hernández, Hazel, Esquivel, Rodolfo O.

“…Context In spite of the fact that molecular acidity is a fundamental physicochemical property of molecular systems, the vast majority of theoretical studies…”
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Concurrent Phenomena at the Reaction Path of the SN2 Reaction CH3Cl + F−. Information Planes and Statistical Complexity Analysis by Moyocoyani Molina-Espíritu, Rodolfo O. Esquivel, Juan Carlos Angulo, Jesús S. Dehesa

“…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…”
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Fisher Information and Steric Effect: Study of the Internal Rotation Barrier of Ethane by Esquivel, Rodolfo O, Liu, Shubin, Angulo, Juan Carlos, Dehesa, Jesús S, Antolín, Juan, Molina-Espíritu, Moyocoyani

“…On the basis of a density-based quantification of the steric effect [Liu, S. B. J. Chem. Phys. 2007, 126, 244103], the origin of the internal rotation barrier…”
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Analysis of complexity measures and information planes of selected molecules in position and momentum spaces by Esquivel, Rodolfo O, Angulo, Juan Carlos, Antolín, Juan, Dehesa, Jesús S, López-Rosa, Sheila, Flores-Gallegos, Nelson

“…The Fisher-Shannon and LMC shape complexities and the Shannon-disequilibrium, Fisher-Shannon and Fisher-disequilibrium information planes, which consist of two…”
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Quantum information from selected elementary chemical reactions: Maximum entangled transition state by Esquivel, Rodolfo O., Molina-Espíritu, Moyocoyani, Plastino, A. R., Dehesa, Jesus S.

“…Quantum entanglement features exhibited by the reaction path of some selected elementary chemical reactions: hydrogenic ion, nucleophilic hydrogenic…”
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Predominant Information Quality Scheme for the Essential Amino Acids: An Information-Theoretical Analysis by Esquivel, Rodolfo O., Molina-Espíritu, Moyocoyani, López-Rosa, Sheila, Soriano-Correa, Catalina, Barrientos-Salcedo, Carolina, Kohout, Miroslav, Dehesa, Jesús S.

“…In this work we undertake a pioneer information‐theoretical analysis of 18 selected amino acids extracted from a natural protein, bacteriorhodopsin (1C3W). The…”
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Study of the Chemical Space of Selected Bacteriostatic Sulfonamides from an Information Theory Point of View by López-Rosa, Sheila, Molina-Espíritu, Moyocoyani, Esquivel, Rodolfo O., Soriano-Correa, Catalina, Dehesa, Jésus S.

“…The relative structural location of a selected group of 27 sulfonamide‐like molecules in a chemical space defined by three information theory quantities…”
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Fisher Information Study in Position and Momentum Spaces for Elementary Chemical Reactions by López-Rosa, Sheila, Esquivel, Rodolfo O, Angulo, Juan Carlos, Antolín, Juan, Dehesa, Jesús S, Flores-Gallegos, Nelson

“…The utility of the Fisher information measure is analyzed to detect the transition state, the stationary points of a chemical reaction, and the bond…”
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Information-theoretical analysis for the SN2 exchange reaction CH3Cl + F by Molina-Espíritu, Moyocoyani, Esquivel, Rodolfo O., Angulo, Juan Carlos, Antolín, Juan, Iuga, Cristina, Dehesa, Jesús S.

“…An information‐theoretical analysis of the SN2 exchange reaction for CH3Cl + F− is performed in both position and momentum spaces by means of the following…”
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Jensen–Shannon divergence in conjugate spaces: The entropy excess of atomic systems and sets with respect to their constituents by Angulo, Juan C., Antolín, Juan, López-Rosa, Sheila, Esquivel, Rodolfo O.

“…The disorder of a composite system or of a set of different systems is always higher than the mere sum of the internal disorder of its constituents. One of the…”
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Information-theoretical complexity for the hydrogenic abstraction reaction by Esquivel, Rodolfo O., Molina-Espíritu, Moyocoyani, Angulo, Juan Carlos, Antolín, Juan, Flores-Gallegos, Nelson, Dehesa, Jesús S.

“…In this work, we have investigated the complexity of the hydrogenic abstraction reaction by means of information functionals such as disequilibrium (D),…”
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Phenomenological Description of a Three-Center Insertion Reaction: An Information-Theoretic Study by Esquivel, Rodolfo O, Flores-Gallegos, Nelson, Dehesa, Jesús S, Angulo, Juan Carlos, Antolín, Juan, López-Rosa, Sheila, Sen, K. D

“…Information-theoretic measures are employed to describe the course of a three-center chemical reaction in terms of detecting the transition state and the…”
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Insight into the informational-structure behavior of the Diels-Alder reaction of cyclopentadiene and maleic anhydride by Molina-Espíritu, Moyocoyani, Esquivel, Rodolfo O., Kohout, Miroslav, Angulo, Juan Carlos, Dobado, José A., Dehesa, Jesús S., LópezRosa, Sheila, Soriano-Correa, Catalina

“…The course of the Diels-Alder reactions of cyclopentadiene and maleic anhydride were studied. Two reaction paths were modelled: endo- and exo-selective paths…”
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Synthesis and structure of dithiocarbonimidates derived from aromatic heterocycles: Role of weak interactions in the preferred conformation by Peña-Hueso, Adrián, Téllez, Fabiola, Vieto-Peña, Rebeca, Esquivel, Rodolfo O., Esparza-Ruiz, Adriana, Ramos-García, Iris, Contreras, Rosalinda, Barba-Behrens, Norah, Flores-Parra, Angelina

“…The synthesis and the structure of four dimethyldithiocarbonimidates: 1-methyl-2-dimethyldithiocarbonimidate-benzimidazole ( 1),…”
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Natural atomic probabilities in quantum information theory by Carrera, Edmundo M., Flores-Gallegos, Nelson, Esquivel, Rodolfo O.

“…Quantum Information Theory has witnessed a great deal of interest in the recent years since its potential for allowing the possibility of quantum computation…”
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Jaynes information entropy of small molecules: Numerical evidence of the Collins conjecture by Ramírez, Juan Carlos, Soriano, Catalina, Esquivel, Rodolfo O., Sagar, Robin P., Ho⁁, Minhhuy, Smith, Vedene H.

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Importance of asparagine on the conformational stability and chemical reactivity of selected anti-inflammatory peptides by Soriano-Correa, Catalina, Barrientos-Salcedo, Carolina, Campos-Fernández, Linda, Alvarado-Salazar, Andres, Esquivel, Rodolfo O.

“…[Display omitted] •Asparagine plays an important role to anti-inflammatory effect of peptides.•The electron-donor substituent groups favor the formation of the…”
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