The effect of lone pairs and electronegativity on the indirect nuclear spin–spin coupling constants in CH2X (X=CH2, NH, O, S): Ab initio calculations using optimized contracted bas... von Provasi, Patricio F., Aucar, Gustavo A., Sauer, Stephan P. A.

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On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties von Aucar, G. A., Saue, T., Visscher, L., Jensen, H. J. Aa

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Theoretical Study of HCN and HNC Neutral and Charged Clusters von Sánchez, Marina, Provasi, Patricio F, Aucar, Gustavo A, Alkorta, Ibon, Elguero, Jose

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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 von Melo, J I, Ruiz de Azua, M C, Giribet, C G, Aucar, G A, Provasi, P F

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Large Long-Range F−F Indirect Spin−Spin Coupling Constants. Prediction of Measurable F−F Couplings over a Few Nanometers von Provasi, Patricio F, Aucar, Gustavo A, Sauer, Stephan P. A

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Relativistic effects on the nuclear magnetic shielding tensor von Melo, J. I., Ruiz de Azua, M. C., Giribet, C. G., Aucar, G. A., Romero, R. H.

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Interaction Energies and NMR Indirect Nuclear Spin−Spin Coupling Constants in Linear HCN and HNC Complexes von Provasi, Patricio F, Aucar, Gustavo A, Sanchez, Marina, Alkorta, Ibon, Elguero, José, Sauer, Stephan P. A

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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 von Gomez, Sergio S., Maldonado, Alejandro, Aucar, Gustavo A.

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Fully relativistic calculation of nuclear magnetic shieldings and indirect nuclear spin-spin couplings in group-15 and -16 hydrides von Gomez, Sergio S., Romero, Rodolfo H., Aucar, Gustavo A.

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The use of locally dense basis sets in the calculation of indirect nuclear spin–spin coupling constants: The vicinal coupling constants in H3C–CH2X (X=H, F, Cl, Br, I) von Provasi, Patricio F., Aucar, Gustavo A., Sauer, Stephan P. A.

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Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: analysis of contributions from localized orbitals von Gómez, Sergio S, Melo, Juan I, Romero, Rodolfo H, Aucar, Gustavo A, de Azúa, Martín Ruiz

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Hyperconjugation:  The Electronic Mechanism That May Underlie the Karplus Curve of Vicinal NMR Indirect Spin Couplings von Provasi, Patricio F, Gómez, Carlos A, Aucar, Gustavo A

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Relativistic mass-corrections to the heavy atom nuclear magnetic shieldings. Analysis of contributions in terms of localized orbitals von Gómez, Sergio S, Romero, Rodolfo H, Aucar, Gustavo A

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The Effect of Substituents on Indirect Nuclear Spin-Spin Coupling Constants: Methan- and Ethanimine, Methanal- and Ethanaloxime von Provasi, Patricio F., Aucar, Gustavo A., Sauer, Stephan P. A.

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Relativistic theory for indirect nuclear spin-spin couplings within the polarization propagator approach von Aucar, Gustavo A., Oddershede, Jens

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Restrictions on ground state average values imposed by time reversal symmetry von Aucar, Gustavo Adolfo

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Operator representations in Kramers bases von Aucar, G.A., Jensen, H.J.Aa, Oddershede, J.

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Implementation of the IPPP–CLOPPA–INDO/S method for the study of indirect nuclear spin coupling constants and its application to molecules containing tin nuclei von Botek, Edith L., Aucar, Gustavo A., Cory, Marshall G., Zerner, Michael C.

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QED approach to the nuclear spin-spin coupling tensor von Romero, Rodolfo H., Aucar, Gustavo A.

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Polarization propagator analysis of the through space transmission of spin—spin coupling constants by overlap of lone pairs von Giribet, C.G., de Azúa, M.C.Ruiz, Contreras, R.H., de Bonczok, R.Lobayan, Aucar, G.A., Gómez, S.

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