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
126 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 -edge XANES spectra in Cu(II) compoundsJ 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
79 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
62 2004 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 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
60 1998