NameAyala Espinar, Regla
DepartmentQuímica Inorgánica
Knowledge areaQuímica Inorgánica
Professional categoryProfesora Titular de Universidad
E-mailRequest
         
  • No. publications

    13

  • No. visits

    1403

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    2220


 

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Theoretical Analysis of Polynuclear Zinc Complexes Isolobally Related to Hydrocarbons

Ayala Espinar, Regla; Ayala Espinar, Regla; Galindo del Pozo, Agustín; Galindo del Pozo, Agustín (MDPI, 2022-01-01)
Based on the isolobal analogy of ZnCp (Cp = η5-C5H5) and ZnR (R = alkyl or aryl group) fragments with hydrogen atom and ...
Presentation
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Desarrollo de hidrogeles biopoliméricos a partir de colágeno de cerdo para su uso en Ingeniería de Tejidos

Pérez-Puyana, Víctor Manuel; Pérez-Puyana, Víctor Manuel; Sánchez Cid, Pablo; Sánchez Cid, Pablo; Jiménez-Rosado, Mercedes; Jiménez-Rosado, Mercedes; Ayala Espinar, Regla; Ayala Espinar, Regla; Romero García, Alberto; Romero García, Alberto (AEIPRO. Asociación Española de Dirección e Ingeniería de Proyectos, 2021-01-01)
El desarrollo de biomateriales abarca tres etapas diferentes: selección de materia prima, técnica de procesado y caracterización ...
Final Degree Project
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Metal Organic Frameworks: An interplay between experimental and theoretical information

Ayala Espinar, Regla; Ayala Espinar, Regla; López Cartes, Carlos; López Cartes, Carlos; Gallardo Basile, Francisco José; Gallardo Basile, Francisco José (2019-01-01)
A theoretical investigation related to the different stability of HKUST-1 in water and ethanol is carried out. We present ...
Final Degree Project
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Síntesis y caracterización de materiales híbridos basados en MOF

Ayala Espinar, Regla; Ayala Espinar, Regla; López Cartes, Carlos; López Cartes, Carlos; Segovia Brome, Rafael Manuel; Segovia Brome, Rafael Manuel (2019-01-01)
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The dizinc bond as a ligand: A computational study of elongated dizinc bonds

Ayala Espinar, Regla; Ayala Espinar, Regla; Carmona Guzmán, Ernesto; Carmona Guzmán, Ernesto; Galindo del Pozo, Agustín; Galindo del Pozo, Agustín (Elsevier, 2018-01-01)
Following the synthesis of [Zn 2 (η 2 -C 5 Me 5 ) 2 ] (in short [Zn 2 Cp ∗ 2 ]) many complexes of the directly bonded Zn-Zn ...
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Assessment of the performance of commonly used DFT functionals vs. MP2 in the study of IL-Water, IL-Ethanol and IL-(H2O)3 clusters

López López, José Antonio; López López, José Antonio; Ayala Espinar, Regla; Ayala Espinar, Regla (Elsevier, 2016-01-01)
We present a comparative study of the accuracy of different DFT approaches vs. MP2 for evaluating ionic liquids (ILs) + ...
Presentation
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The aquation of Po(IV): A quantum chemical study

Ayala Espinar, Regla; Ayala Espinar, Regla; Martínez Fernández, José Manuel; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Rodríguez Pappalardo, Rafael; Muñoz Páez, Adela; Muñoz Páez, Adela; Sánchez Marcos, Enrique; Sánchez Marcos, Enrique (American Institute of Physics, 2007-01-01)
The aim of this work is to present theoretical resuhs of the hydration of the Po(IV) in solution. Particular attention is ...
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Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation

Valdéz-González, Maximiliano; Valdéz-González, Maximiliano; Saint-Martin, Humberto; Saint-Martin, Humberto; Hernández Cobos, Jorge; Hernández Cobos, Jorge; Ayala Espinar, Regla; Ayala Espinar, Regla; Sánchez Marcos, Enrique; Sánchez Marcos, Enrique; Ortega-Blake, Ivan; Ortega-Blake, Ivan (American Institute of Physics Publising LLC, 2007-01-01)
Monte Carlo simulations of liquid methanol were performed using a refined ab initio derived potential which includes ...
Presentation
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Coupling MD simulations and X-ray absorption spectroscopy to study ions in solution

Sánchez Marcos, Enrique; Sánchez Marcos, Enrique; Corbacho Beret, Elizabeth; Corbacho Beret, Elizabeth; Martínez Fernández, José Manuel; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Rodríguez Pappalardo, Rafael; Ayala Espinar, Regla; Ayala Espinar, Regla; Muñoz Páez, Adela; Muñoz Páez, Adela (American Institute of Physics, 2007-01-01)
The structure of ionic solutions is a key-point in understanding physicochemical properties of electrolyte solutions. Among ...
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Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model

Ayala Espinar, Regla; Ayala Espinar, Regla; Martínez Fernández, José Manuel; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique; Sánchez Marcos, Enrique (American Institute of Physics (AIP), 2004-01-01)
The aim of this work is to compute the stabilization energy Estab(n) of [ X(H2O)n ]- (X=F, Br, and I for n=1 – 60) clusters ...
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Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure

Merkling, Patrick J.; Merkling, Patrick J.; Ayala Espinar, Regla; Ayala Espinar, Regla; Martínez Fernández, José Manuel; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique; Sánchez Marcos, Enrique (American Institute of Physics Publising LLC, 2003-01-01)
X-ray absorption spectra (EXAFS and XANES) were generated from snapshots of a Monte Carlo (MC) simulation of a bromide ion ...
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On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model

Ayala Espinar, Regla; Ayala Espinar, Regla; Martínez Fernández, José Manuel; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique; Sánchez Marcos, Enrique (American Institute of Physics (AIP), 2003-01-01)
The development of first-principles halide-water interaction potentials for fluoride and iodide anions is presented. The ...
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Development of first-principles interaction model potentials. An application to the study of the bromide hydration

Ayala Espinar, Regla; Ayala Espinar, Regla; Martínez Fernández, José Manuel; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Rodríguez Pappalardo, Rafael; Saint-Martin, Humberto; Saint-Martin, Humberto; Ortega Blake, Iván; Ortega Blake, Iván; Sánchez Marcos, Enrique; Sánchez Marcos, Enrique (American Institute of Physics (AIP), 2002-01-01)
This work presents the development of first-principles bromide ion–water interaction potentials using the mobile charge ...