Relativistic effects on nuclear magnetic shielding constants in HX and CH3X (X=Br,I) based on the linear response within the elimination of small component approach
Melo, J I, Ruiz de Azua, M C, Giribet, C G, Aucar, G A, Provasi, P F
Published in The Journal of chemical physics (08.10.2004)
Published in The Journal of chemical physics (08.10.2004)
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Relativistic and electron correlation effects on NMR J-coupling of Sn and Pb containing molecules
Giménez, C. A., Maldonado, A. F., Aucar, G. A.
Published in Theoretical chemistry accounts (01.08.2016)
Published in Theoretical chemistry accounts (01.08.2016)
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Polarization propagator analysis of the through space transmission of spin—spin coupling constants by overlap of lone pairs
Giribet, C.G., de Azúa, M.C.Ruiz, Contreras, R.H., de Bonczok, R.Lobayan, Aucar, G.A., Gómez, S.
Published in Journal of molecular structure (03.12.1993)
Published in Journal of molecular structure (03.12.1993)
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Theoretical Study of HCN and HNC Neutral and Charged Clusters
Sánchez, Marina, Provasi, Patricio F, Aucar, Gustavo A, Alkorta, Ibon, Elguero, Jose
Published in The journal of physical chemistry. B (29.09.2005)
Published in The journal of physical chemistry. B (29.09.2005)
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Propagator matrices as matrices of power's series. I. Its zeroth-order and the Pople–Santry model
Gómez, C.A., Provasi, P.F., Aucar, G.A.
Published in Journal of molecular structure. Theochem (26.04.2002)
Published in Journal of molecular structure. Theochem (26.04.2002)
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Large Long-Range F−F Indirect Spin−Spin Coupling Constants. Prediction of Measurable F−F Couplings over a Few Nanometers
Provasi, Patricio F, Aucar, Gustavo A, Sauer, Stephan P. A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.06.2004)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.06.2004)
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Interaction Energies and NMR Indirect Nuclear Spin−Spin Coupling Constants in Linear HCN and HNC Complexes
Provasi, Patricio F, Aucar, Gustavo A, Sanchez, Marina, Alkorta, Ibon, Elguero, José, Sauer, Stephan P. A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.07.2005)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.07.2005)
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Relativistic effects on the nuclear magnetic shieldings of rare-gas atoms and halogen in hydrogen halides within relativistic polarization propagator theory
Gomez, Sergio S, Maldonado, Alejandro, Aucar, Gustavo A
Published in The Journal of chemical physics (01.12.2005)
Published in The Journal of chemical physics (01.12.2005)
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Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: analysis of contributions from localized orbitals
Gómez, Sergio S, Melo, Juan I, Romero, Rodolfo H, Aucar, Gustavo A, de Azúa, Martín Ruiz
Published in The Journal of chemical physics (08.02.2005)
Published in The Journal of chemical physics (08.02.2005)
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Hyperconjugation: The Electronic Mechanism That May Underlie the Karplus Curve of Vicinal NMR Indirect Spin Couplings
Provasi, Patricio F, Gómez, Carlos A, Aucar, Gustavo A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (22.07.2004)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (22.07.2004)
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