| 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 | 153 | 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 | 130 | 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 | 113 | 1995 |
| Three-center four-electron bonds and their indices T Kar, ES Marcos Chemical physics letters 192 (1), 14-20, 1992 | 110 | 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 | 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 |
| Ab initio x-ray absorption study of copper -edge XANES spectra in Cu(II) compounds J Chaboy, A Muñoz-Páez, F Carrera, P Merkling, ES Marcos Physical Review B—Condensed Matter and Materials Physics 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 | 93 | 2010 |
| 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 | 91 | 2002 |
| 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 |
| Geometry and Hydration Structure of Pt(II) Square Planar Complexes [Pt(H2O)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 | 73 | 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 | 72 | 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 | 70 | 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 | 68 | 1996 |
| 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 | 65 | 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 | 62 | 2008 |
| 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 | 61 | 2017 |
