The hydration structure of the heavy-alkalines Rb + and Cs + through molecular dynamics and X-ray absorption spectroscopy: surface clusters and eccentricity
Caralampio, Daniel Z, Martínez, José M, Pappalardo, Rafael R, Marcos, Enrique Sánchez
Published in Physical chemistry chemical physics : PCCP (2017)
Published in Physical chemistry chemical physics : PCCP (2017)
Get full text
Journal Article
A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields
Pérez-Conesa, Sergio, Torrico, Francisco, Martínez, José M, Pappalardo, Rafael R, Marcos, Enrique Sánchez
Published in The Journal of chemical physics (14.03.2019)
Published in The Journal of chemical physics (14.03.2019)
Get more information
Journal Article
Hydration Structure of the Elusive Ac(III) Aqua Ion: Interpretation of X‑ray Absorption Spectroscopy (XAS) Spectra on the Basis of Molecular Dynamics (MD) Simulations
Pappalardo, Rafael R, Caralampio, Daniel Z, Martínez, José M, Marcos, Enrique Sánchez
Published in Inorganic chemistry (18.02.2019)
Published in Inorganic chemistry (18.02.2019)
Get full text
Journal Article
Axial Structure of the Pd(II) Aqua Ion in Solution
Bowron, Daniel T, Beret, Elizabeth C, Martin-Zamora, Eloisa, Soper, Alan K, Sánchez Marcos, Enrique
Published in Journal of the American Chemical Society (18.01.2012)
Published in Journal of the American Chemical Society (18.01.2012)
Get full text
Journal Article
Hydration of Two Cisplatin Aqua-Derivatives Studied by Quantum Mechanics and Molecular Dynamics Simulations
Melchior, Andrea, Tolazzi, Marilena, Martínez, José Manuel, Pappalardo, Rafael R, Sánchez Marcos, Enrique
Published in Journal of chemical theory and computation (14.04.2015)
Published in Journal of chemical theory and computation (14.04.2015)
Get full text
Journal Article
A hydrated ion model of [UO 2 ] 2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics
Pérez-Conesa, Sergio, Torrico, Francisco, Martínez, José M, Pappalardo, Rafael R, Sánchez Marcos, Enrique
Published in The Journal of chemical physics (14.12.2016)
Published in The Journal of chemical physics (14.12.2016)
Get more information
Journal Article
Solving the Hydration Structure of the Heaviest Actinide Aqua Ion Known: The Californium(III) Case
Galbis, Elsa, Hernández-Cobos, Jorge, den Auwer, Christophe, Le Naour, Claire, Guillaumont, Dominique, Simoni, Eric, Pappalardo, Rafael R, Sánchez Marcos, Enrique
Published in Angewandte Chemie (International ed.) (17.05.2010)
Published in Angewandte Chemie (International ed.) (17.05.2010)
Get full text
Journal Article
Explaining Asymmetric Solvation of Pt(II) versus Pd(II) in Aqueous Solution Revealed by Ab Initio Molecular Dynamics Simulations
Beret, Elizabeth C, Martínez, José M, Pappalardo, Rafael R, Marcos, Enrique Sánchez, Doltsinis, Nikos L, Marx, Dominik
Published in Journal of chemical theory and computation (09.12.2008)
Published in Journal of chemical theory and computation (09.12.2008)
Get full text
Journal Article
General Quantum-Mechanical Study on the Hydrolysis Equilibria for a Tetravalent Aquaion: The Extreme Case of the Po(IV) in Water
Ayala, Regla, Martínez, José M, Pappalardo, Rafael R, Muñoz Páez, Adela, Sánchez Marcos, Enrique
Published in The journal of physical chemistry. B (15.01.2009)
Published in The journal of physical chemistry. B (15.01.2009)
Get full text
Journal Article
A Coupled EXAFS–Molecular Dynamics Study on PuO2 + and NpO2 + Hydration: The Importance of Electron Correlation in Force-Field Building
Raposo-Hernández, Gema, Martínez, José M., Pappalardo, Rafael R., Den Auwer, Christophe, Sánchez Marcos, Enrique
Published in Inorganic chemistry (13.06.2022)
Published in Inorganic chemistry (13.06.2022)
Get full text
Journal Article
Collecting high-order interactions in an effective pairwise intermolecular potential using the hydrated ion concept: the hydration of Cf
Galbis, Elsa, Hernández-Cobos, Jorge, Pappalardo, Rafael R, Sánchez Marcos, Enrique
Published in The Journal of chemical physics (07.06.2014)
Published in The Journal of chemical physics (07.06.2014)
Get more information
Journal 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, Regla, Martínez, José M, Pappalardo, Rafael R, Sánchez Marcos, Enrique
Published in The Journal of chemical physics (15.10.2004)
Published in The Journal of chemical physics (15.10.2004)
Get more information
Journal Article