| The effect of lone pairs and electronegativity on the indirect nuclear spin–spin coupling constants in NH, O, S): Ab initio calculations using optimized … PF Provasi, GA Aucar, SPA Sauer The Journal of Chemical Physics 115 (3), 1324-1334, 2001 | 282 | 2001 |
| On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties GA Aucar, T Saue, L Visscher, HJA Jensen The Journal of chemical physics 110 (13), 6208-6218, 1999 | 214 | 1999 |
| Relativistic theory for indirect nuclear spin–spin couplings within the polarization propagator approach GA Aucar, J Oddershede International journal of quantum chemistry 47 (6), 425-435, 1993 | 121 | 1993 |
| The use of locally dense basis sets in the calculation of indirect nuclear spin–spin coupling constants: The vicinal coupling constants in F, Cl, Br, I) PF Provasi, GA Aucar, SPA Sauer The Journal of Chemical Physics 112 (14), 6201-6208, 2000 | 104 | 2000 |
| Relativistic effects on the nuclear magnetic shielding tensor JI Melo, MC Ruiz de Azua, CG Giribet, GA Aucar, RH Romero The Journal of chemical physics 118 (2), 471-486, 2003 | 89 | 2003 |
| Polarization propagators: A powerful theoretical tool for a deeper understanding of NMR spectroscopic parameters GA Aucar, RH Romero, AF Maldonado International Reviews in Physical Chemistry 29 (1), 1-64, 2010 | 80 | 2010 |
| Viewpoint 8—polarization propagator analysis of spin-spin coupling constants RH Contreras, MCR De Azúa, CG Giribet, GA Aucar, RL De Bonczok Journal of Molecular Structure: THEOCHEM 284 (3), 249-269, 1993 | 72 | 1993 |
| Relativistic effects on nuclear magnetic shielding constants in and based on the linear response within the elimination of small component approach JI Melo, MC Ruiz de Azua, CG Giribet, GA Aucar, PF Provasi The Journal of chemical physics 121 (14), 6798-6808, 2004 | 68 | 2004 |
| On the usage of locally dense basis sets in the calculation of NMR indirect nuclear spin–spin coupling constants: vicinal fluorine–fluorine couplings M Sanchez, PF Provasi, GA Aucar, SPA Sauer Advances in Quantum Chemistry 48, 161-183, 2005 | 67 | 2005 |
| Fully relativistic calculation of nuclear magnetic shieldings and indirect nuclear spin-spin couplings in group-15 and-16 hydrides SS Gomez, RH Romero, GA Aucar The Journal of Chemical Physics 117 (17), 7942-7946, 2002 | 66 | 2002 |
| Theoretical study of HCN and HNC neutral and charged clusters M Sanchez, PF Provasi, GA Aucar, I Alkorta, J Elguero The Journal of Physical Chemistry B 109 (38), 18189-18194, 2005 | 60 | 2005 |
| The UKB prescription and the heavy atom effects on the nuclear magnetic shielding of vicinal heavy atoms AF Maldonado, GA Aucar Physical Chemistry Chemical Physics 11 (27), 5615-5627, 2009 | 58 | 2009 |
| Interaction Energies and NMR Indirect Nuclear Spin− Spin Coupling Constants in Linear HCN and HNC Complexes PF Provasi, GA Aucar, M Sanchez, I Alkorta, J Elguero, SPA Sauer The Journal of Physical Chemistry A 109 (29), 6555-6564, 2005 | 55 | 2005 |
| Large Long-Range F− F Indirect Spin− Spin Coupling Constants. Prediction of Measurable F− F Couplings over a Few Nanometers PF Provasi, GA Aucar, SPA Sauer The Journal of Physical Chemistry A 108 (25), 5393-5398, 2004 | 55 | 2004 |
| Relativistic heavy-atom effects on heavy-atom nuclear shieldings P Lantto, RH Romero, SS Gómez, GA Aucar, J Vaara The Journal of chemical physics 125 (18), 184113, 2006 | 53 | 2006 |
| New method to study spin-spin coupling constants involving heavy nuclei at the MNDO-RPA level with localized orbitals GA Aucar, RH Contreras Journal of Magnetic Resonance (1969) 93 (2), 413-418, 1991 | 44 | 1991 |
| Quantum chemical analysis of the orientational lone-pair effect on spin-spin coupling constants RH Contreras, CG Giribet, MCR De Azúa, CN Cavasotto, GA Aucar, ... Journal of Molecular Structure: THEOCHEM 210, 175-186, 1990 | 41 | 1990 |
| Relativistic effects on group-12 metal nuclear shieldings J Roukala, AF Maldonado, J Vaara, GA Aucar, P Lantto Physical Chemistry Chemical Physics 13 (47), 21016-21025, 2011 | 34 | 2011 |
| NMR spectroscopic parameters of molecular systems with strong hydrogen bonds N Zarycz, GA Aucar, COD Védova The Journal of Physical Chemistry A 114 (26), 7162-7172, 2010 | 34 | 2010 |
| QED approach to the nuclear spin-spin coupling tensor RH Romero, GA Aucar Physical Review A 65 (5), 053411, 2002 | 33 | 2002 |
Stephan P. A. SauerProfessor, Department of Chemistry, University of CopenhagenVerified email at kiku.dk
