Follow
Rafael R. Pappalardo
Rafael R. Pappalardo
Verified email at us.es
Title
Cited by
Cited by
Year
First-Principles Ion−Water Interaction Potentials for Highly Charged Monatomic Cations. Computer Simulations of Al3+, Mg2+, and Be2+ in Water
JM Martínez, RR Pappalardo, E Sánchez Marcos
Journal of the American Chemical Society 121 (13), 3175-3184, 1999
1381999
Determination of the second hydration shell of Cr3+ and Zn2+ in aqueous solutions by extended X-ray absorption fine structure
A Munoz-Paez, RR Pappalardo, E Sanchez Marcos
Journal of the American Chemical Society 117 (47), 11710-11720, 1995
1111995
Effects of the solvent reaction field on the geometrical structures of hexahydrate metallic cations
E Sanchez Marcos, RR Pappalardo, D Rinaldi
The Journal of Physical Chemistry 95 (22), 8928-8932, 1991
1051991
Solvent effects on molecular geometries and isomerization processes: A study of push-pull ethylenes in solution
RR Pappalardo, E Sanchez Marcos, MF Ruiz-Lopez, D Rinaldi, JL Rivail
Journal of the American Chemical Society 115 (9), 3722-3730, 1993
1021993
Solving the hydration structure of the heaviest actinide aqua ion known: the californium (III) case
E Galbis, J Hernández-Cobos, C den Auwer, C Le Naour, D Guillaumont, ...
Angew. Chem. Int. Ed 49, 3811-3815, 2010
952010
Theoretical study of the microsolvation of the bromide anion in water, methanol, and acetonitrile: Ion− solvent vs solvent− solvent interactions
R Ayala, JM Martínez, RR Pappalardo, E Sánchez Marcos
The Journal of Physical Chemistry A 104 (12), 2799-2807, 2000
912000
Recovering the concept of the hydrated ion for modeling ionic solutions: a Monte Carlo study of zinc (2+) in water
RR Pappalardo, E Sanchez Marcos
The Journal of Physical Chemistry 97 (17), 4500-4504, 1993
881993
Study of the Ag+ Hydration by Means of a Semicontinuum Quantum-Chemical Solvation Model
JM Martínez, RR Pappalardo, ES Marcos
The Journal of Physical Chemistry A 101 (24), 4444-4448, 1997
771997
On the halide hydration study: development of first-principles halide ion-water interaction potential based on a polarizable model
R Ayala, JM Martı́nez, RR Pappalardo, E Sánchez Marcos
The Journal of chemical physics 119 (18), 9538-9548, 2003
712003
Application of the Hydrated Ion Concept for Modeling Aqueous Solutions Containing Highly Charged Ions:  A Monte Carlo Simulation of Cr3+ in Water Using an …
RR Pappalardo, JM Martínez, ES Marcos
The Journal of Physical Chemistry 100 (28), 11748-11754, 1996
671996
Understanding the Hydration Structure of Square-Planar Aquaions:  The [Pd(H2O)4]2+ Case
JM Martínez, F Torrico, RR Pappalardo, E Sanchez Marcos
The Journal of Physical Chemistry B 108 (40), 15851-15855, 2004
632004
The hydration structure of the heavy-alkalines Rb+ and Cs+ through molecular dynamics and X-ray absorption spectroscopy: surface clusters and eccentricity
DZ Caralampio, JM Martínez, RR Pappalardo, ES Marcos
Physical Chemistry Chemical Physics 19 (42), 28993-29004, 2017
602017
Explaining asymmetric solvation of Pt (II) versus Pd (II) in aqueous solution revealed by ab initio molecular dynamics simulations
EC Beret, JM Martinez, RR Pappalardo, ES Marcos, NL Doltsinis, D Marx
Journal of Chemical Theory and Computation 4 (12), 2108-2121, 2008
602008
Second Hydration Shell Single Scattering versus First Hydration Shell Multiple Scattering in M(H2O)63+ EXAFS Spectra
H Sakane, A Muñoz-Páez, S Díaz-Moreno, JM Martínez, RR Pappalardo, ...
Journal of the American Chemical Society 120 (40), 10397-10401, 1998
601998
A molecular dynamics study of the hydration based on a fully flexible hydrated ion model
JM Martı́nez, RR Pappalardo, E Sánchez Marcos
The Journal of chemical physics 109 (4), 1445-1455, 1998
601998
Studies on Stereoselective [2+ 2] Cycloadditions between N, N‐Dialkylhydrazones and Ketenes
E Martín‐Zamora, A Ferrete, JM Llera, JM Muñoz, RR Pappalardo, ...
Chemistry–A European Journal 10 (23), 6111-6129, 2004
542004
Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure
PJ Merkling, R Ayala, JM Martınez, RR Pappalardo, E Sánchez Marcos
The Journal of chemical physics 119 (13), 6647-6654, 2003
522003
Development of first-principles interaction model potentials. An application to the study of the bromide hydration
R Ayala, JM Martı́nez, RR Pappalardo, H Saint-Martı́n, I Ortega-Blake, ...
The Journal of chemical physics 117 (23), 10512-10524, 2002
502002
Coupling a polarizable water model to the hydrated ion–water interaction potential: A test on the hydration
JM Martı́nez, J Hernández-Cobos, H Saint-Martin, RR Pappalardo, ...
The Journal of Chemical Physics 112 (5), 2339-2347, 2000
502000
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
F Carrera, F Torrico, DT Richens, A Munoz-Paez, JM Martínez, ...
The Journal of Physical Chemistry B 111 (28), 8223-8233, 2007
492007
The system can't perform the operation now. Try again later.
Articles 1–20