idUS - Author profile: Ayala Espinar, Regla

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Name	Ayala Espinar, Regla
Department	Química Inorgánica
Knowledge area	Química Inorgánica
Professional category	Profesora Titular de Universidad
E-mail	Request

No. publications

15
No. visits

1944
No. downloads

2722

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Publications
Article Theoretical Analysis of Polynuclear Zinc Complexes Isolobally Related to Hydrocarbons Ayala Espinar, Regla; Galindo del Pozo, Agustín (MDPI, 2022) Based on the isolobal analogy of ZnCp (Cp = η5-C5H5) and ZnR (R = alkyl or aryl group) fragments with hydrogen atom and ...
Article On the Adsorption Properties and Applications of Mixed-linker MOFs Based on HKUST-1 Puerto Rodríguez, Macarena; López Cartes, Carlos; Ayala Espinar, Regla (Elsevier, 2022) Different mixed-linker MOFs based on HKUST-1 have been successfully synthesized using BtTC (1,2,4,5-benzenetetracarboxylate) ...
Presentation Desarrollo de hidrogeles biopoliméricos a partir de colágeno de cerdo para su uso en Ingeniería de Tejidos Pérez-Puyana, Víctor Manuel; Sánchez Cid, Pablo; Jiménez-Rosado, Mercedes; Ayala Espinar, Regla; Romero García, Alberto (AEIPRO. Asociación Española de Dirección e Ingeniería de Proyectos, 2021) El desarrollo de biomateriales abarca tres etapas diferentes: selección de materia prima, técnica de procesado y caracterización ...
Final Degree Project Metal Organic Frameworks: An interplay between experimental and theoretical information Gallardo Basile, Francisco José; Ayala Espinar, Regla; López Cartes, Carlos (2019) A theoretical investigation related to the different stability of HKUST-1 in water and ethanol is carried out. We present ...
Final Degree Project Síntesis y caracterización de materiales híbridos basados en MOF Segovia Brome, Rafael Manuel; Ayala Espinar, Regla; López Cartes, Carlos (2019)
Article Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: An Ab Initio Molecular Dynamics Study Ayala Espinar, Regla; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Refson, Keith; Sánchez Marcos, Enrique (American Chemical Society, 2018) Hydrolysis of the Bi(III) aqua ion under a range of solution conditions has been studied by means of ab initio molecular ...
Article The dizinc bond as a ligand: A computational study of elongated dizinc bonds Ayala Espinar, Regla; Carmona Guzmán, Ernesto; Galindo del Pozo, Agustín (Elsevier, 2018) 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 ...
Article 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; Ayala Espinar, Regla (Elsevier, 2016) We present a comparative study of the accuracy of different DFT approaches vs. MP2 for evaluating ionic liquids (ILs) + ...
Presentation The aquation of Po(IV): A quantum chemical study Ayala Espinar, Regla; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Muñoz Páez, Adela; Sánchez Marcos, Enrique (American Institute of Physics, 2007) The aim of this work is to present theoretical resuhs of the hydration of the Po(IV) in solution. Particular attention is ...
Article Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation Valdéz-González, Maximiliano; Saint-Martin, Humberto; Hernández Cobos, Jorge; Ayala Espinar, Regla; Sánchez Marcos, Enrique; Ortega-Blake, Ivan (American Institute of Physics Publising LLC, 2007) Monte Carlo simulations of liquid methanol were performed using a refined ab initio derived potential which includes ...
Presentation Coupling MD simulations and X-ray absorption spectroscopy to study ions in solution Sánchez Marcos, Enrique; Corbacho Beret, Elizabeth; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Ayala Espinar, Regla; Muñoz Páez, Adela (American Institute of Physics, 2007) The structure of ionic solutions is a key-point in understanding physicochemical properties of electrolyte solutions. Among ...
Article 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; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (American Institute of Physics (AIP), 2004) 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 ...
Article Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure Merkling, Patrick J.; Ayala Espinar, Regla; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (American Institute of Physics Publising LLC, 2003) X-ray absorption spectra (EXAFS and XANES) were generated from snapshots of a Monte Carlo (MC) simulation of a bromide ion ...
Article On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model Ayala Espinar, Regla; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (American Institute of Physics (AIP), 2003) The development of first-principles halide-water interaction potentials for fluoride and iodide anions is presented. The ...
Article Development of first-principles interaction model potentials. An application to the study of the bromide hydration Ayala Espinar, Regla; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Saint-Martin, Humberto; Ortega Blake, Iván; Sánchez Marcos, Enrique (American Institute of Physics (AIP), 2002) This work presents the development of first-principles bromide ion–water interaction potentials using the mobile charge ...