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List of works by Gustavo A. Aucar

Analysis of Electron Correlation Effects and Contributions of NMR J-Couplings from Occupied Localized Molecular Orbitals ⬇️

scientific article published on January 20, 2012

Analysis of Proton NMR in Hydrogen Bonds in Terms of Lone-Pair and Bond Orbital Contributions

scientific article published on 07 October 2015

Core-dependent and ligand-dependent relativistic corrections to the nuclear magnetic shieldings in MH4-n Y n (n = 0-4; M = Si, Ge, Sn, and Y = H, F, Cl, Br, I) model compounds

scientific article published on 9 September 2014

Influence of the nuclear charge distribution and electron correlation effects on magnetic shieldings and spin-rotation tensors of linear molecules

scientific article published in 2018

Interaction energies and NMR indirect nuclear spin-spin coupling constants in linear HCN and HNC complexes

scientific article published on 01 July 2005

Intermolecular magnetic interactions in stacked DNA base pairs

scientific article published on 9 October 2017

Magnetic descriptors of hydrogen bonds in malonaldehyde and its derivatives

scientific article published on 01 September 2019

Microsolvation of methylmercury: structures, energies, bonding and NMR constants ((199)Hg, (13)C and (17)O).

scientific article

NMR spectroscopic parameters of molecular systems with strong hydrogen bonds.

scientific article published in July 2010

Nuclear charge-distribution effects on the NMR spectroscopy parameters

scientific article published on 01 June 2012

On the quantum origin of few response properties

scientific article published on 01 December 2020

Performance of the LRESC Model on top of DFT Functionals for Relativistic NMR Shielding Calculations

scientific article published on 09 January 2020

Polarization propagator theory and the entanglement between MO excitations

scientific article published on 01 October 2018

Relativistic and QED effects on NMR magnetic shielding constant of neutral and ionized atoms and diatomic molecules

scientific article published on 01 May 2019

Relativistic and electron-correlation effects on the nuclear magnetic resonance shieldings of molecules containing tin and lead atoms.

scientific article

Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: analysis of contributions from localized orbitals

scientific article published on 01 February 2005

Relativistic effects on group-12 metal nuclear shieldings

scientific article published on 20 October 2011

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.

scientific article published in October 2004

Relativistic effects on nuclear magnetic shieldings of CH(n)X(4-n) and CHXYZ (X, Y, Z = H, F, Cl, Br, I)

scientific article published on 01 December 2012

Relativistic effects on the nuclear magnetic resonance shielding of FX (X = F, Cl, Br, I, and At) molecular systems

scientific article published on 01 May 2011

Relativistic effects on the nuclear magnetic shieldings of rare-gas atoms and halogen in hydrogen halides within relativistic polarization propagator theory

scientific article published in December 2005

Relativistic extension of the Bethe sum rule

scientific article published on 01 August 1995

Relativistic heavy-atom effects on heavy-atom nuclear shieldings

scientific article published on 01 November 2006

Role of Spin-Dependent Terms in the Relationship among Nuclear Spin-Rotation and NMR Magnetic Shielding Tensors

scientific article

The UKB prescription and the heavy atom effects on the nuclear magnetic shielding of vicinal heavy atoms

scientific article

The analysis of NMR J-couplings of saturated and unsaturated compounds by the localized second order polarization propagator approach method.

scientific article

The appearance of an interval of energies that contain the whole diamagnetic contribution to NMR magnetic shieldings

scientific article published on 01 October 2007

Theoretical NMR spectroscopic analysis of the intramolecular proton transfer mechanism in ortho-hydroxyaryl (Un-)substitued Schiff bases.

scientific article published on 26 August 2008

Theoretical analysis of NMR shieldings of group-11 metal halides on MX (M = Cu, Ag, Au; X = H, F, Cl, Br, I) molecular systems, and the appearance of quasi instabilities on AuF.

scientific article published on 14 September 2015

Theoretical study of HCN and HNC neutral and charged clusters

scientific article published on 01 September 2005

Toward a QFT-based theory of atomic and molecular properties

scientific article published on 1 March 2014

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