| 1 |
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 RR, Caralampio DZ, Martinez JM, Marcos ES
Inorganic Chemistry, 58(4), 2777, 2019 |
| 2 |
Extracting the Americyl Hydration from an Americium Cationic Mixture in Solution: A Combined X-ray Absorption Spectroscopy and Molecular Dynamics Study
Perez-Conesa S, Martinez JM, Pappalardo RR, Marcos ES
Inorganic Chemistry, 57(14), 8089, 2018 |
| 3 |
Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: An Ab Initio Molecular Dynamics Study
Ayala R, Martinez JM, Pappalardo RR, Refson K, Marcos ES
Journal of Physical Chemistry A, 122(7), 1905, 2018 |
| 4 |
Quantum-Mechanical Study on the Aquaions and Hydrolyzed Species of Po(IV), Te(IV), and Bi(III) in Water
Ayala R, Martinez JM, Pappalardo RR, Marcos ES
Journal of Physical Chemistry B, 116(51), 14903, 2012 |
| 5 |
An Ab Initio Molecular Dynamics Study on the Hydrolysis of the Po(IV) Aquaion in Water
Ayala R, Spezia R, Vuilleumier R, Martinez JM, Pappalardo RR, Marcos ES
Journal of Physical Chemistry B, 114(40), 12866, 2010 |
| 6 |
General Quantum-Mechanical Study on the Hydrolysis Equilibria for a Tetravalent Aquaion: The Extreme Case of the Po(IV) in Water
Ayala R, Martinez JM, Pappalardo RR, Paez AM, Marcos ES
Journal of Physical Chemistry B, 113(2), 487, 2009 |
| 7 |
Po(IV) hydration: A quantum chemical study
Ayala R, Martinez JM, Pappalardo RR, Munoz-Paez A, Marcos ES
Journal of Physical Chemistry B, 112(17), 5416, 2008 |
| 8 |
Combined experimental and theoretical approach to the study of structure and dynamics of the most inert aqua ion [Ir(H2O)(6)](3+) in aqueous solution
Carrera F, Torrico F, Richens DT, Munoz-Paez A, Martinez JM, Pappalardo RR, Marcos ES
Journal of Physical Chemistry B, 111(28), 8223, 2007 |
| 9 |
Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model
Ayala R, Martinez JM, Pappalardo RR, Marcos ES
Journal of Chemical Physics, 121(15), 7269, 2004 |
| 10 |
Understanding the hydration structure of square-planar aquaions: The [Pd(H2O)(4)](2+) case
Martinez JM, Torrico F, Pappalardo RR, Marcos ES
Journal of Physical Chemistry B, 108(40), 15851, 2004 |
