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Journal of Chemical Theory and Computation|November 22, 2015
Hydration of Cisplatin Studied by an Effective Ab Initio Pair Potential Including Solute-Solvent PolarizationAndrea Melchior, José Manuel Martínez, Rafael R Pappalardo, et al.
The Journal of Physical Chemistry. B|December 1, 2012
Quantum-mechanical study on the aquaions and hydrolyzed species of Po(IV), Te(IV), and Bi(III) in waterRegla Ayala, José Manuel Martínez, Rafael R Pappalardo, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|March 4, 2009
Characterizing Pt-derived anticancer drugs from first principles: the case of oxaliplatin in aqueous solutionElizabeth C Beret, Rafael R Pappalardo, Dominik Marx, et al.
The Journal of Chemical Physics|June 9, 2014
Collecting high-order interactions in an effective pairwise intermolecular potential using the hydrated ion concept: the hydration of Cf³⁺Elsa Galbis, Jorge Hernández-Cobos, Rafael R Pappalardo, et al.
The Journal of Chemical Physics|October 12, 2004
Study of the stabilization energies of halide-water clusters: an application of first-principles interaction potentials based on a polarizable and flexible modelRegla Ayala, José M Martínez, Rafael R Pappalardo, et al.
Physical Chemistry Chemical Physics : PCCP|October 25, 2017
The hydration structure of the heavy-alkalines Rb<sup>+</sup> and Cs<sup>+</sup> through molecular dynamics and X-ray absorption spectroscopy: surface clusters and eccentricityDaniel Z Caralampio, José M Martínez, Rafael R Pappalardo, et al.
Molecules (Basel, Switzerland)|November 14, 2020
Combining EXAFS and Computer Simulations to Refine the Structural Description of Actinyls in WaterSergio Pérez-Conesa, José M Martínez, Rafael R Pappalardo, et al.
Inorganic Chemistry|February 6, 2019
Hydration Structure of the Elusive Ac(III) Aqua Ion: Interpretation of X-ray Absorption Spectroscopy (XAS) Spectra on the Basis of Molecular Dynamics (MD) SimulationsRafael R Pappalardo, Daniel Z Caralampio, José M Martínez, et al.
The Journal of Chemical Physics|February 15, 2023
Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamicsGema Raposo-Hernández, Enrique Sánchez Marcos, Rafael R Pappalardo, et al.
Inorganic Chemistry|August 13, 2021
Hydration of Heavy Alkaline-Earth Cations Studied by Molecular Dynamics Simulations and X-ray Absorption SpectroscopyRafael R Pappalardo, Daniel Z Caralampio, José M Martínez, et al.
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