| Solvent effects on nuclear shieldings: Continuum or discrete solvation models to treat hydrogen bond and polarity effects? B Mennucci, JM Martínez, J Tomasi The Journal of Physical Chemistry A 105 (30), 7287-7296, 2001 | 151 | 2001 |
| 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 | 137 | 1999 |
| How to Model Solvation of Peptides? Insights from a Quantum-mechanical and Molecular Dynamics Study of N-Methylacetamide. 1. Geometries, Infrared, and … B Mennucci, JM Martínez The Journal of Physical Chemistry B 109 (19), 9818-9829, 2005 | 125 | 2005 |
| 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 |
| 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 |
| Influence of sodium ions on the dynamics and structure of single-stranded DNA oligomers: A molecular dynamics study JM Martínez, SKC Elmroth, L Kloo Journal of the American Chemical Society 123 (49), 12279-12289, 2001 | 67 | 2001 |
| 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(H2O)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 |
| 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 | 59 | 2017 |
| Explaining asymmetric solvation of Pt (II) versus Pd (II) in aqueous solution revealed by ab initio molecular dynamics simulations EC Beret, JM Martínez, RR Pappalardo, ES Marcos, NL Doltsinis, D Marx Journal of chemical theory and computation 4 (12), 2108-2121, 2008 | 59 | 2008 |
| 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 | 59 | 1998 |
| 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 | 48 | 2007 |
| How to Model Solvation of Peptides? Insights from a Quantum Mechanical and Molecular Dynamics Study of N-Methylacetamide. 2. 15N and 17O Nuclear … B Mennucci, JM Martínez The Journal of Physical Chemistry B 109 (19), 9830-9838, 2005 | 48 | 2005 |
| Comparative study of the hydrolysis of a third-and a first-generation platinum anticancer complexes A Melchior, ES Marcos, RR Pappalardo, JM Martínez Theoretical Chemistry Accounts 128 (4-6), 627-638, 2011 | 47 | 2011 |
| Analysis of the Opposite Solvent Effects Caused by Different Solute Cavities on the Metal− Water Distance of Monoatomic Cation Hydrates JM Martínez, RR Pappalardo, E Sánchez Marcos, B Mennucci, J Tomasi The Journal of Physical Chemistry B 106 (5), 1118-1123, 2002 | 45 | 2002 |
| Dynamics of a Highly Charged Ion in Aqueous Solutions: MD Simulations of Dilute CrCl3 Aqueous Solutions Using Interaction Potentials Based on the Hydrated … JM Martínez, RR Pappalardo, ES Marcos, K Refson, S Díaz-Moreno, ... The Journal of Physical Chemistry B 102 (17), 3272-3282, 1998 | 45 | 1998 |
| EXAFS Investigation of Inner- and Outer-Sphere Chloroaquo Complexes of Cr3+ in Aqueous Solutions S Díaz-Moreno, A Muñoz-Páez, JM Martínez, RR Pappalardo, ES Marcos Journal of the American Chemical Society 118 (50), 12654-12664, 1996 | 45 | 1996 |
| Hydration structure and dynamic properties of the square planar Pt (II) aquaion compared to the Pd (II) case F Torrico, RR Pappalardo, ES Marcos, JM Martínez Theoretical Chemistry Accounts 115 (2-3), 196-203, 2006 | 42 | 2006 |
| Liquid EXAFS cells for measurements in transmission and fluorescence mode of corrosive samples ES Marcos, M Gil, JM Martínez, A Muñoz‐Páez, A Sánchez Marcos Review of scientific instruments 65 (6), 2153-2154, 1994 | 36 | 1994 |
| Hydration of two cisplatin aqua-derivatives studied by quantum mechanics and molecular dynamics simulations A Melchior, M Tolazzi, JM Martínez, RR Pappalardo, E Sanchez Marcos Journal of chemical theory and computation 11 (4), 1735-1744, 2015 | 35 | 2015 |
