| Vibrational spectra of nucleic acid bases and their Watson–Crick pair complexes R Santamaria, E Charro, A Zacarias, M Castro Journal of Computational Chemistry 20 (5), 511-530, 1999 | 138 | 1999 |
| Non‐local relation between kinetic and exchange energy densities in Hartree–Fock theory NH March, R Santamaria International journal of quantum chemistry 39 (4), 585-592, 1991 | 77 | 1991 |
| A comparative theoretical study of stable geometries and energetic properties of small silver clusters R Santamaria, IG Kaplan, O Novaro Chemical physics letters 218 (5-6), 395-400, 1994 | 72 | 1994 |
| Structural and electronic property changes of the nucleic acid bases upon base pair formation R Santamaria, A Vázquez Journal of computational chemistry 15 (9), 981-996, 1994 | 69 | 1994 |
| Non-additive forces in atomic clusters: The case of Ag n IG Kaplan, R Santamaria, O Novaro Molecular Physics 84 (1), 105-114, 1995 | 66 | 1995 |
| Molecular electrostatic potentials and Mulliken charge populations of DNA mini-sequences R Santamaria, G Cocho, L Corona, E González Chemical Physics 227 (3), 317-329, 1998 | 31 | 1998 |
| Molecular dynamics study of the cluster using an ab initio many-body model potential IL Garzon, IG Kaplan, R Santamaria, O Novaro The Journal of chemical physics 109 (6), 2176-2184, 1998 | 30 | 1998 |
| Endohedral confinement of molecular hydrogen J Soullard, R Santamaria, SA Cruz Chemical physics letters 391 (1-3), 187-190, 2004 | 28 | 2004 |
| Theoretical study of the geometric structures and energetic properties of anionic clusters. Ag (n = 2 to 6) IG Kaplan, R Santamaria, O Novaro International Journal of Quantum Chemistry 48 (S27), 743-753, 1993 | 27 | 1993 |
| Vibrational circular dichroism and IR absorption spectra of amino acids: a density functional study Z Ji, R Santamaria, IL Garzón The Journal of Physical Chemistry A 114 (10), 3591-3601, 2010 | 23 | 2010 |
| DFT study of the interaction of the HZSM‐5 zeolite with the benzene molecule IP Zaragoza, JM Martínez‐Magadán, R Santamaria, D Dixon, M Castro International Journal of Quantum Chemistry 80 (2), 125-132, 2000 | 21 | 2000 |
| Nonadditive interactions and the relative stability of neutral and anionic silver clusters IG Kaplan, R Santamaria, O Novaro International Journal of Quantum Chemistry 55 (3), 237-243, 1995 | 20 | 1995 |
| Pressure and size effects in endohedrally confined hydrogen clusters J Soullard, R Santamaria, J Jellinek The Journal of chemical physics 128 (6), 2008 | 18 | 2008 |
| Structures and energetic properties of B-DNA nucleotides R Santamaria, A Quiroz-Gutierrez, C Juarez Journal of Molecular Structure: THEOCHEM 357 (1-2), 161-170, 1995 | 15 | 1995 |
| Size-dependent effects of the thermal transport at gold nanoparticle–water interfaces O Gutiérrez-Varela, S Merabia, R Santamaria The Journal of Chemical Physics 157 (8), 2022 | 13 | 2022 |
| The atomization process of endohedrally confined hydrogen molecules R Santamaría, J Soullard Chemical physics letters 414 (4-6), 483-488, 2005 | 12 | 2005 |
| Docking on the DNA G‐quadruplex: A molecular electrostatic potential study JA Mondragón‐Sánchez, R Santamaria, R Garduño‐Juárez Biopolymers 95 (9), 641-650, 2011 | 11 | 2011 |
| Selectivity of a model zeolite ring over hydrocarbons with different symmetry, travelling with different orientations and speeds IP Zaragoza, LA Garcia-Serrano, R Santamaria The Journal of Physical Chemistry B 109 (2), 705-710, 2005 | 11 | 2005 |
| Ab initio model potential and molecular dynamics simulation of Ag6 clusters IL Garzón, IG Kaplan, R Santamaria, BS Vaisberg, O Novaro Zeitschrift für Physik D Atoms, Molecules and Clusters 40, 202-205, 1997 | 11 | 1997 |
| Statistical contact model for confined molecules R Santamaria, AA de la Paz, L Roskop, L Adamowicz Journal of Statistical Physics 164, 1000-1025, 2016 | 10 | 2016 |
