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Jesús San Fabián
Jesús San Fabián
Professor of Physical Chemistry, Universidad Autónoma de Madrid
Verified email at uam.es - Homepage
Title
Cited by
Cited by
Year
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
771998
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
681989
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
412001
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
382000
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
361994
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
312001
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
261999
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
252013
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
242007
Vicinal fluorine-fluorine coupling constants: Fourier analysis
J San Fabian, AJA Westra Hoekzema
The Journal of chemical physics 121 (13), 6268-6276, 2004
212004
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
211989
Approximating correlation effects in multiconfigurational self-consistent field calculations of spin-spin coupling constants
J San Fabián, E Díez, JM García de la Vega, R Suardíaz
The Journal of chemical physics 128 (8), 2008
202008
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
201997
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
192005
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
191998
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
191993
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
172010
Vicinal fluorine-proton coupling constants. Ab initio calculations of angular dependence and substituent effects
J San Fabian, J Guilleme
Chemical physics 206 (3), 325-337, 1996
161996
Karplus Equation for 3JHH Spin−Spin Couplings with Unusual 3J(180°) < 3J(0°) Relationship
RH Contreras, R Suardíaz, C Pérez, R Crespo-Otero, J San Fabián, ...
Journal of Chemical Theory and Computation 4 (9), 1494-1500, 2008
142008
Influence of the adsorbate structure and surface barrier at micropores. The adsorption on columnar-structured gold electrodes of pyridine from aqueous perchlorate ion …
MM Gomez, MP Garcia, J San Fabián, L Vázquez, RC Salvarezza, ...
Langmuir 13 (5), 1317-1326, 1997
131997
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