| Basis sets and active space in multiconfigurational self-consistent field calculations of nuclear magnetic resonance spin–spin coupling constants J Guilleme, J San Fabián The Journal of chemical physics 109 (19), 8168-8181, 1998 | 75 | 1998 |
| Vicinal proton-proton coupling constants: I. Formulation of an equation including interactions between substituents E Díez, J San-Fabián, J Guilleme, C Altona, LA Donders Molecular Physics 68 (1), 49-63, 1989 | 66 | 1989 |
| NMR spin–spin coupling constants in water molecule: equilibrium and rovibrational values J Casanueva, J San Fabián, E Dıez, AL Esteban Journal of Molecular Structure 565, 449-454, 2001 | 37 | 2001 |
| MCSCF calculations of NMR spin–spin coupling constant of the HF molecule J San Fabián, J Casanueva, E San Fabián, J Guilleme The Journal of Chemical Physics 112 (9), 4143-4152, 2000 | 37 | 2000 |
| Vicinal proton-proton coupling constants: IV. Effect of individual substituents with second row α-atoms J San-Fabián, J Guilleme, E Díez, P Lazzeretti, M Malagoli, R Zanasi, ... Molecular Physics 82 (5), 913-928, 1994 | 35 | 1994 |
| Vicinal NMR Proton− Proton Coupling Constants. An NBO Analysis AL Esteban, MP Galache, F Mora, E Díez, J Casanueva, J San Fabián, ... The Journal of Physical Chemistry A 105 (21), 5298-5303, 2001 | 29 | 2001 |
| Vicinal proton–proton coupling constants: MCSCF ab initio calculations of ethane J Guilleme, J San Fabián, J Casanueva, E Dıez Chemical physics letters 314 (1-2), 168-175, 1999 | 25 | 1999 |
| Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine R Suardíaz, C Pérez, JMG de la Vega, J San Fabián, RH Contreras Chemical physics letters 442 (1-3), 119-123, 2007 | 24 | 2007 |
| Vicinal fluorine-fluorine coupling constants: Fourier analysis J San Fabian, AJA Westra Hoekzema The Journal of chemical physics 121 (13), 6268-6276, 2004 | 23 | 2004 |
| Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH J San Fabián, JM García De La Vega, R Suardíaz, M Fernández‐Oliva, ... Magnetic Resonance in Chemistry 51 (12), 775-787, 2013 | 22 | 2013 |
| Solvent effects on oxygen-17 chemical shifts in amides. Quantitative linear solvation shift relationships E Dı́ez, J San Fabián, IP Gerothanassis, AL Esteban, JLM Abboud, ... Journal of Magnetic Resonance 124 (1), 8-19, 1997 | 21 | 1997 |
| Solvent effects on oxygen-17 chemical shifts in amides. Quantitative linear solvation shift relationships E Dı́ez, J San Fabián, IP Gerothanassis, AL Esteban, JLM Abboud, ... Journal of Magnetic Resonance 124 (1), 8-19, 1997 | 21 | 1997 |
| Vicinal proton-proton coupling constants: II. Analysis of the effect of interaction between geminal substituents upon vicinal couplings to methyl groups J Guilleme, J San-Fabián, E Díez, F Bermejo, AL Esteban Molecular Physics 68 (1), 65-85, 1989 | 21 | 1989 |
| Vicinal proton—proton coupling constants. Basis set dependence in SCF ab initio calculations J San-Fabián, J Guilleme, E Díez, P Lazzeretti, M Malagoli, R Zanasi Chemical physics letters 206 (1-4), 253-259, 1993 | 20 | 1993 |
| Approximating correlation effects in multiconfigurational self-consistent field calculations of spin-spin coupling constants J San Fabián, E Díez, JM Garcia de la Vega, R Suardíaz The Journal of chemical physics 128 (8), 084108, 2008 | 19 | 2008 |
| Vicinal Fluorine–Proton Coupling Constants: II. Individual Substituent Effects J San Fabian, J Guilleme, E Dıez Journal of Magnetic Resonance 133 (2), 255-265, 1998 | 18 | 1998 |
| Vicinal fluorine-proton coupling constants. Ab initio calculations of angular dependence and substituent effects J San Fabián, J Guilleme Chemical physics 206 (3), 325-337, 1996 | 18 | 1996 |
| Prediction of vicinal proton–proton coupling constants 3 J HH from density functional theory calculations E Díez*, J Casanueva, J San Fabián, AL Esteban, MP Galache, V Barone, ... Molecular Physics 103 (9), 1307-1326, 2005 | 17 | 2005 |
| NMR spin–spin coupling constants and hyperconjugative interactions RH Contreras, R Suardíaz, C Pérez, R Crespo‐Otero, J San Fabián, ... International Journal of Quantum Chemistry 110 (3), 532-539, 2010 | 15 | 2010 |
| Vicinal carbon-proton coupling constants. Angular dependence and fluorine substituent effects J San Fabian, J Guilleme, E Diez Journal of Molecular Structure: THEOCHEM 426 (1-3), 117-133, 1998 | 14 | 1998 |
