Browsing by Author "Ayala Espinar, Regla"
Now showing items 1-13 of 13
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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
(Elsevier, 2016)We present a comparative study of the accuracy of different DFT approaches vs. MP2 for evaluating ionic liquids (ILs) + ...
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Presentation
Coupling MD simulations and X-ray absorption spectroscopy to study ions in solution
(American Institute of Physics, 2007)The structure of ionic solutions is a key-point in understanding physicochemical properties of electrolyte solutions. Among ...
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Presentation
Desarrollo de hidrogeles biopoliméricos a partir de colágeno de cerdo para su uso en Ingeniería de Tejidos
(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 ...
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Article
Development of first-principles interaction model potentials. An application to the study of the bromide hydration
(American Institute of Physics (AIP), 2002)This work presents the development of first-principles bromide ion–water interaction potentials using the mobile charge ...
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Article
Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure
(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 ...
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Article
Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation
(American Institute of Physics Publising LLC, 2007)Monte Carlo simulations of liquid methanol were performed using a refined ab initio derived potential which includes ...
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Final Degree Project
Metal Organic Frameworks: An interplay between experimental and theoretical information
(2019)A theoretical investigation related to the different stability of HKUST-1 in water and ethanol is carried out. We present ...
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Article
On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model
(American Institute of Physics (AIP), 2003)The development of first-principles halide-water interaction potentials for fluoride and iodide anions is presented. The ...
- Final Degree Project
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Article
Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model
(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 ...
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Presentation
The aquation of Po(IV): A quantum chemical study
(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 ...
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Article
The dizinc bond as a ligand: A computational study of elongated dizinc bonds
(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 ...
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Article
Theoretical Analysis of Polynuclear Zinc Complexes Isolobally Related to Hydrocarbons
(MDPI, 2022)Based on the isolobal analogy of ZnCp (Cp = η5-C5H5) and ZnR (R = alkyl or aryl group) fragments with hydrogen atom and ...