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
150 1999 The hydration of Cu2+: Can the Jahn-Teller effect be detected in liquid solution? J Chaboy, A Muñoz-Páez, PJ Merkling, E Sánchez Marcos
The Journal of chemical physics 124 (6), 2006
128 2006 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
111 1995 Three-center four-electron bonds and their indices T Kar, ES Marcos
Chemical physics letters 192 (1), 14-20, 1992
111 1992 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
105 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
102 1993 Ab initio x-ray absorption study of copper J Chaboy, A Muñoz-Páez, F Carrera, P Merkling, ES Marcos
Physical Review B 71 (13), 134208, 2005
98 2005 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
95 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 Exploring the Capabilities of X-ray Absorption Spectroscopy for Determining the Structure of Electrolyte Solutions: Computed Spectra for Cr3+ or Rh3+ in Water … PJ Merkling, A Muñoz-Páez, E Sánchez Marcos
Journal of the American Chemical Society 124 (36), 10911-10920, 2002
89 2002 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
88 1993 Geometry and Hydration Structure of Pt(II) Square Planar Complexes [Pt(H2 O)4 ]2+ and [PtCl4 ]2- as Studied by X-ray Absorption Spectroscopies and Quantum … R Ayala, ES Marcos, S Díaz-Moreno, VA Solé, A Muñoz-Páez
The Journal of Physical Chemistry B 105 (31), 7588-7593, 2001
80 2001 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
77 1997 Nature of metal binding sites in Cu (II) complexes with histidine and related N-coordinating ligands, as studied by EXAFS F Carrera, ES Marcos, PJ Merkling, J Chaboy, A Muñoz-Páez
Inorganic chemistry 43 (21), 6674-6683, 2004
75 2004 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
71 2003 Theoretical study of the different coordination modes of copper-carbon dioxide complex R Caballol, E Sanchez Marcos, JC Barthelat
Journal of Physical Chemistry 91 (6), 1328-1333, 1987
71 1987 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
67 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
63 2004 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
60 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
60 1998 
