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
144 1999 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
115 1995 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
102 1991 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
101 1993 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
97 2010 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
91 2000 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
90 1993 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
78 1997 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
75 2003 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
68 1996 Understanding the Hydration Structure of Square-Planar Aquaions: The [Pd(H2 O)4 ]2+ Case JM Martínez, F Torrico, RR Pappalardo, E Sanchez Marcos
The Journal of Physical Chemistry B 108 (40), 15851-15855, 2004
66 2004 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
64 2017 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
62 2008 Second Hydration Shell Single Scattering versus First Hydration Shell Multiple Scattering in M(H2 O)6 3+ 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
61 1998 A molecular dynamics study of the JM Martı́nez, RR Pappalardo, E Sánchez Marcos
The Journal of chemical physics 109 (4), 1445-1455, 1998
61 1998 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
57 2004 Combined Experimental and Theoretical Approach to the Study of Structure and Dynamics of the Most Inert Aqua Ion [Ir(H2 O)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
50 2007 Development of first-principles interaction model potentials. An application to the study of the bromide hydration R Ayala, JM Martınez, RR Pappalardo, H Saint-Martı́n, I Ortega-Blake, ...
The Journal of chemical physics 117 (23), 10512-10524, 2002
50 2002 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
49 2003 Coupling a polarizable water model to the hydrated ion–water interaction potential: A test on the JM Martı́nez, J Hernández-Cobos, H Saint-Martin, RR Pappalardo, ...
The Journal of Chemical Physics 112 (5), 2339-2347, 2000
49 2000 