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Gustavo Adolfo Aucar
Gustavo Adolfo Aucar
Professor of Physics. Northeastern University of Argentina
Dirección de correo verificada de unne.edu.ar
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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
2852001
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
2191999
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
1221993
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
1052000
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
902003
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
842010
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
721993
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
682005
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
682004
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
672002
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
602005
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
582009
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
562005
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
562004
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
532006
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
451991
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
411990
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
352010
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
342011
QED approach to the nuclear spin-spin coupling tensor
RH Romero, GA Aucar
Physical Review A 65 (5), 053411, 2002
332002
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Artículos 1–20