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Ignacio Agustín Aucar
Ignacio Agustín Aucar
Institute of Modeling and Technological Innovation (IMIT), CONICET-UNNE
Dirección de correo verificada de conicet.gov.ar - Página principal
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The DIRAC code for relativistic molecular calculations
T Saue, R Bast, ASP Gomes, HJA Jensen, L Visscher, IA Aucar, ...
The Journal of chemical physics 152 (20), 204104, 2020
1212020
Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei
IA Aucar, SS Gómez, MCR de Azúa, CG Giribet
The Journal of chemical physics 136 (20), 204119, 2012
502012
Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X= H, F, Cl, Br, I …
IA Aucar, SS Gómez, JI Melo, CC Giribet, MC Ruiz de Azua
The Journal of Chemical Physics 138 (13), 134107, 2013
272013
Relativistic and QED effects on NMR magnetic shielding constant of neutral and ionized atoms and diatomic molecules
K Kozioł, IA Aucar, GA Aucar
The Journal of Chemical Physics 150 (18), 184301, 2019
142019
Recent Developments in Absolute Shielding Scales for NMR Spectroscopy
GA Aucar, IA Aucar
Annual Reports on NMR Spectroscopy 96, 77-141, 2019
142019
Foundations of the LRESC model for response properties and some applications
GA Aucar, JI Melo, IA Aucar, AF Maldonado
International Journal of Quantum Chemistry 118 (1), e25487, 2018
142018
Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor
IA Aucar, SS Gómez, CG Giribet, MC Ruiz de Azúa
The Journal of Chemical Physics 139 (9), 094112, 2013
112013
Role of Spin-Dependent Terms in the Relationship among Nuclear Spin-Rotation and NMR Magnetic Shielding Tensors
IA Aucar, SS Gomez, CG Giribet, GA Aucar
J. Phys. Chem. Lett. 7, 5188–5192, 2016
102016
Toward an absolute NMR shielding scale using the spin-rotation tensor within a relativistic framework
IA Aucar, SS Gomez, CG Giribet, GA Aucar
Physical Chemistry Chemical Physics 18 (34), 23572-23586, 2016
102016
Theoretical study of the relativistic molecular rotational g-tensor
IA Aucar, SS Gomez, CG Giribet, MC Ruiz de Azúa
The Journal of Chemical Physics 141 (19), 194103, 2014
92014
Influence of the nuclear charge distribution and electron correlation effects on magnetic shieldings and spin-rotation tensors of linear molecules
IA Aucar, CA Giménez, GA Aucar
RSC advances 8 (36), 20234-20249, 2018
52018
Absolute NMR shielding scales in methyl halides obtained from experimental and calculated nuclear spin-rotation constants
DFE Bajac, IA Aucar, GA Aucar
Physical Review A 104 (1), 012805, 2021
32021
Relativistic study of parity-violating nuclear spin-rotation tensors
IA Aucar, A Borschevsky
The Journal of Chemical Physics 155 (13), 134307, 2021
12021
Efectos de átomos pesados en parámetros magnéticos moleculares
IA Aucar
Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales …, 2015
12015
Relativistic relationship between nuclear-spin-dependent parity-violating NMR shielding and nuclear spin-rotation tensors
IA Aucar, MT Colombo Jofré, GA Aucar
arXiv preprint arXiv:2208.04788, 2022
2022
Relativistic and QED corrections to one-bond indirect nuclear spin-spin couplings in X and X ions (X = Zn, Cd, Hg)
M Colombo Jofre, K Kozioł, IA Aucar, KJ Gaul, R Berger, GA Aucar
The Journal of Chemical Physics, 2022
2022
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