| Origin of the large N 1s binding energy in X-ray photoelectron spectra of calcined carbonaceous materials J Casanovas, JM Ricart, J Rubio, F Illas, JM Jiménez-Mateos Journal of the American Chemical Society 118 (34), 8071-8076, 1996 | 574 | 1996 |
| Theoretical analysis of bonding in monomeric and polymeric C5H5M compounds E Canadell, O Eisenstein, J Rubio Organometallics 3 (5), 759-764, 1984 | 87 | 1984 |
| Madelung fields from optimized point charges for ab initio cluster model calculations on ionic systems C Sousa, J Casanovas, J Rubio, F Illas Journal of computational chemistry 14 (6), 680-684, 1993 | 84 | 1993 |
| Selected versus complete configuration interaction expansions F Illas, J Rubio, JM Ricart, PS Bagus The Journal of chemical physics 95 (3), 1877-1883, 1991 | 83 | 1991 |
| Effect of electron correlation on the electrostatic potential distribution of molecules FJ Luque, M Orozco, F Illas, J Rubio Journal of the American Chemical Society 113 (14), 5203-5211, 1991 | 81 | 1991 |
| On the bonding mechanism of CO to Pt (111) and its effect on the vibrational frequency of chemisorbed CO F Illas, S Zurita, AM Márquez, J Rubio Surface science 376 (1-3), 279-296, 1997 | 73 | 1997 |
| Origin of the vibrational shift of CO chemisorbed on Pt (111) F Illas, S Zurita, J Rubio, AM Marquez Physical Review B 52 (16), 12372, 1995 | 72 | 1995 |
| Origin of magnetic coupling in J Casanovas, J Rubio, F Illas Physical Review B 53 (2), 945, 1996 | 68 | 1996 |
| Treating large intermediate spaces in the CIPSI method through a direct selected CI algorithm A Povill, J Rubio, F Illas Theoretica chimica acta 82, 229-238, 1992 | 68 | 1992 |
| The methylerythritol phosphate (MEP) pathway for isoprenoid biosynthesis as a target for the development of new drugs against tuberculosis C Obiol-Pardo, J Rubio-Martinez, S Imperial Current medicinal chemistry 18 (9), 1325-1338, 2011 | 64 | 2011 |
| Approximate natural orbitals and the convergence of a second order multireference many‐body perturbation theory (CIPSI) algorithm F Illas, J Rubio, JM Ricart The Journal of chemical physics 89 (10), 6376-6384, 1988 | 58 | 1988 |
| Assessment of the sampling performance of multiple-copy dynamics versus a unique trajectory JJ Perez, MS Tomas, J Rubio-Martinez Journal of Chemical Information and Modeling 56 (10), 1950-1962, 2016 | 57 | 2016 |
| Molecular structure and vibrational frequencies of AlxOy (x= 1, 2; y⩽ 3) derived from ab initio calculations J Masip, A Clotet, JM Ricart, F Illas, J Rubio Chemical physics letters 144 (4), 373-377, 1988 | 50 | 1988 |
| Comparative evaluation of MMPBSA and XSCORE to compute binding free energy in XIAP− peptide complexes C Obiol-Pardo, J Rubio-Martinez Journal of chemical information and modeling 47 (1), 134-142, 2007 | 47 | 2007 |
| Doublet instability and the molecular structure of AlO2 J Rubio, JM Ricart, F Illas Journal of computational chemistry 9 (8), 836-843, 1988 | 47 | 1988 |
| Dynamical and nondynamical correlation effects in ab initio chemisorption cluster model calculations. Ground and low lying states of H on Cu (100) and Ag (100) F Illas, J Rubio, JM Ricart The Journal of chemical physics 88 (1), 260-271, 1988 | 47 | 1988 |
| Ab initio cluster-model study of the on-top chemisorption of F and Cl on Si(111) and Ge(111) surfaces F Illas, J Rubio, JM Ricart Physical Review B 31 (12), 8068, 1985 | 44 | 1985 |
| Direct determination of localized Hartree–Fock orbitals as a step toward N scaling procedures J Rubio, A Povill, JP Malrieu, P Reinhardt The Journal of chemical physics 107 (23), 10044-10050, 1997 | 42 | 1997 |
| Cu as a one-electron atom: Molecular structure and dissociation energy of CuOH F Illas, J Rubio, JC Barthelat Chemical physics letters 119 (5), 397-402, 1985 | 42 | 1985 |
| Molecular determinants of Bim (BH3) peptide binding to pro-survival proteins L Delgado-Soler, M Pinto, K Tanaka-Gil, J Rubio-Martinez Journal of Chemical Information and modeling 52 (8), 2107-2118, 2012 | 41 | 2012 |
