Publications by authors named "GA Aucar"

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Performance of GESC and LRESC models for heavy-atom nuclear magnetic shieldings.
Andy D Zapata-Escobar, Juan I Melo, Gustavo A Aucar

J Chem Phys· December 2025

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Molecular Response Properties, Electron Correlation, and Quantum Entanglement.
Daniel F E Bajac, Andy D Zapata Escobar, Gustavo A Aucar

J Chem Theory Comput· May 2025

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Relativistic and quantum electrodynamics effects on NMR shielding tensors of TlX (X = H, F, Cl, Br, I, At) molecules.
Karol Kozioł, I Agustín Aucar, Konstantin Gaul, Robert Berger, Gustavo A Aucar

J Chem Phys· August 2024

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A Relationship between the Molecular Parity-Violation Energy and the Electronic Chirality Measure.
Juan J Aucar, Alessandro Stroppa, Gustavo A Aucar

J Phys Chem Lett· January 2024

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A relativistic relationship between parity-violating nuclear spin-rotation tensors and parity-violating NMR shielding tensors.
I Agustín Aucar, Mariano T Colombo Jofré, Gustavo A Aucar

J Chem Phys· March 2023

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Relativistic quantum calculations to understand the contribution of f-type atomic orbitals and chemical bonding of actinides with organic ligands.
Andy D Zapata-Escobar, Srimanta Pakhira, Joaquin Barroso-Flores, Gustavo A Aucar, Jose L Mendoza-Cortes

Phys Chem Chem Phys· February 2023

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The LRESC-Loc Model to Analyze Magnetic Shieldings with Localized Molecular Orbitals.
Andy D Zapata Escobar, Alejandro F Maldonado, Gustavo A Aucar

J Phys Chem A· December 2022

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Solvent effects on the NMR shieldings of stacked DNA base pairs.
Fernando A Martínez, Natalia S Adler, Claudio N Cavasotto, Gustavo A Aucar

Phys Chem Chem Phys· August 2022

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Relativistic and QED corrections to one-bond indirect nuclear spin-spin couplings in X and X ions (X = Zn, Cd, Hg).
Mariano T Colombo Jofré, Karol Kozioł, I Agustín Aucar, Konstantin Gaul, Robert Berger, Gustavo A Aucar

J Chem Phys· August 2022

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Ammonia: The molecule for establishing N and N absolute shielding scales and a source of information on nuclear magnetic moments.
Włodzimierz Makulski, Juan J Aucar, Gustavo A Aucar

J Chem Phys· August 2022

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Accurate location of hydrogen atoms in hydrogen bonds of tizoxanide from the combination of experimental and theoretical models.
Ana L Reviglio, Fernando A Martínez, Marcos D A Montero, Yamila Garro-Linck, Gustavo A Aucar

RSC Adv· February 2021

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On the quantum origin of few response properties.
Leonardo A Millán, Claudia G Giribet, Gustavo A Aucar

J Chem Phys· December 2020

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Performance of the LRESC Model on top of DFT Functionals for Relativistic NMR Shielding Calculations.
Juan I Melo, Alejandro F Maldonado, Gustavo A Aucar

J Chem Inf Model· February 2020

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Magnetic descriptors of hydrogen bonds in malonaldehyde and its derivatives.
Marcos D A Montero, Fernando A Martínez, Gustavo A Aucar

Phys Chem Chem Phys· September 2019

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Relativistic and QED effects on NMR magnetic shielding constant of neutral and ionized atoms and diatomic molecules.
Karol Kozioł, I Agustín Aucar, Gustavo A Aucar

J Chem Phys· May 2019

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Polarization propagator theory and the entanglement between MO excitations.
Leonardo A Millán, Claudia G Giribet, Gustavo A Aucar

Phys Chem Chem Phys· October 2018

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Influence of the nuclear charge distribution and electron correlation effects on magnetic shieldings and spin-rotation tensors of linear molecules.
I Agustín Aucar, Carlos A Giménez, Gustavo A Aucar

RSC Adv· May 2018

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QED effects on individual atomic orbital energies.
Karol Kozioł, Gustavo A Aucar

J Chem Phys· April 2018

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Breit corrections to individual atomic and molecular orbital energies.
Karol Kozioł, Carlos A Giménez, Gustavo A Aucar

J Chem Phys· January 2018

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Intermolecular magnetic interactions in stacked DNA base pairs.
Fernando A Martínez, Gustavo A Aucar

Phys Chem Chem Phys· October 2017

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Role of Spin-Dependent Terms in the Relationship among Nuclear Spin-Rotation and NMR Magnetic Shielding Tensors.
I Agustín Aucar, Sergio S Gomez, Claudia G Giribet, Gustavo A Aucar

J Phys Chem Lett· December 2016

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Toward an absolute NMR shielding scale using the spin-rotation tensor within a relativistic framework.
I Agustín Aucar, Sergio S Gomez, Claudia G Giribet, Gustavo A Aucar

Phys Chem Chem Phys· August 2016

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Microsolvation of methylmercury: structures, energies, bonding and NMR constants ((199)Hg, (13)C and (17)O).
Edison Flórez, Alejandro F Maldonado, Gustavo A Aucar, Jorge David, Albeiro Restrepo

Phys Chem Chem Phys· January 2016

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Analysis of Proton NMR in Hydrogen Bonds in Terms of Lone-Pair and Bond Orbital Contributions.
Kiplangat Sutter, Gustavo A Aucar, Jochen Autschbach

Chemistry· December 2015

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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.
Alejandro F Maldonado, Juan I Melo, Gustavo A Aucar

Phys Chem Chem Phys· October 2015

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