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Listar por autor "Martínez Fernández, José Manuel"
Mostrando ítems 21-30 de 30
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Artículo
Modeling the interactions of phthalocyanines in water: From the Cu(II)-tetrasulphonate to the metal-free phthalocyanine
Martín Fernández, Elisa Isabel; Martínez Fernández, José Manuel; Sánchez Marcos, Enrique (American Institute of Physics (AIP), 2011)A quantum and statistical study on the effects of the ions Cu2+ and SO3− in the solvent structure around the metal-free ...
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Molecular-dynamics-based investigation of scattering path contributions to the EXAFS spectrum: The Cr3¿ aqueous solution case
Merkling, Patrick J.; Muñoz Páez, Adela; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (American Physical Society, 2001)Extended x-ray absorption fine structure spectra were computed based on molecular-dynamics (MD) struc- tural data of a [ ...
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Artículo
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 ...
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Artículo
Preferential solvation of Ca2+ in aqueous solutions containing ammonia: A molecular dynamics study
Floris, F. M.; Martínez Fernández, José Manuel; Tomasi, J. (American Institute of Physics, 2002)Molecular dynamics simulations by means of the effective interaction potentials were used to study Ca2+ aqueous solutions ...
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Artículo
Revisiting the cobalt(II) hydration from molecular dynamics and X-ray absorption spectroscopy
Caralampio Mínguez, Daniel Zein; Reeves, Benjamin; Beccia, Maria R.; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Fátima; den Auwer, Christophe; Sánchez Marcos, Enrique (Taylor & Francis, 2019)Solution chemistry of Co(II) is receiving a renewal attention due to the high interest for knowing the speciation in ...
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Shape and size of simple cations in aqueous solutions: A theoretical reexamination of the hydrated ion via computer simulations
Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (American Institute of Physics Publising LLC, 1999)The simplest representation of monoatomic cations in aqueous solutions by means of a sphere with a radius chosen on the ...
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Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics
Raposo Hernández, Gema; Sánchez Marcos, Enrique; Rodríguez Pappalardo, Rafael; Martínez Fernández, José Manuel (American Institute of Physics, 2023)Extended X-Ray Absorption Fine Structure (EXAFS) theoretical spectra for some 3d transition metal-phthalocyanines–FePc, ...
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Artículo
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 ...
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Ponencia
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 ...
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Artículo
Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water
Martín Fernández, Elisa Isabel; Martínez Fernández, José Manuel; Sánchez Marcos, Enrique (American Institute of Physics Publising LLC, 2015)A theoretical study on the hydration phenomena of three representative Phthalocyanines (Pcs): the metal-free, H2Pc, and ...