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Journal of Chemical Theory and Computation
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December 1, 2015
Magnetic Exchange Couplings with Range-Separated Hybrid Density Functionals
Juan E Peralta, Juan I Melo
Physical Chemistry Chemical Physics : PCCP
|
September 15, 2015
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
The Journal of Chemical Physics
|
December 31, 2022
High order relativistic corrections on the electric field gradient within the LRESC formalism
Juan J Aucar, Alejandro F Maldonado, Juan I Melo
The Journal of Physical Chemistry. A
|
May 10, 2024
Electric Field Gradient in Chiral and Tetrahedral Molecules within High-Order LRESC Formalism
Juan J Aucar, Juan I Melo, Alejandro F Maldonado
The Journal of Chemical Physics
|
May 15, 2025
The role of relativistic effects in anisotropy for NMR shielding tensors: A study using the LRESC model
Juan J Aucar, Alejandro F Maldonado, Juan I Melo
The Journal of Chemical Physics
|
December 13, 2012
Relativistic effects on nuclear magnetic shieldings of CH(n)X(4-n) and CHXYZ (X, Y, Z = H, F, Cl, Br, I)
Juan I Melo, Alejandro F Maldonado, Gustavo A Aucar
Journal of Chemical Information and Modeling
|
December 27, 2019
Performance of the LRESC Model on top of DFT Functionals for Relativistic NMR Shielding Calculations
Juan I Melo, Alejandro F Maldonado, Gustavo A Aucar
The Journal of Physical Chemistry. A
|
January 4, 2023
Density Matrix Implementation of the Fermi-Löwdin Orbital Self-Interaction Correction Method
Juan I Melo, Mark R Pederson, Juan E Peralta
Journal of Molecular Modeling
|
September 10, 2014
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
Alejandro F Maldonado, Gustavo A Aucar, Juan I Melo
The Journal of Chemical Physics
|
January 26, 2011
NMR nuclear magnetic shielding anisotropy of linear molecules within the linear response within the elimination of the small component approach
MartínC Ruiz de Azúa, Claudia G Giribet, Juan I Melo
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of 3
Search research articles
Search
Showing results (1-10 of 25) with videos related to
Sort By:
Page
of 3
Journal of Chemical Theory and Computation
|
December 1, 2015
Magnetic Exchange Couplings with Range-Separated Hybrid Density Functionals
Juan E Peralta, Juan I Melo
Physical Chemistry Chemical Physics : PCCP
|
September 15, 2015
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
The Journal of Chemical Physics
|
December 31, 2022
High order relativistic corrections on the electric field gradient within the LRESC formalism
Juan J Aucar, Alejandro F Maldonado, Juan I Melo
The Journal of Physical Chemistry. A
|
May 10, 2024
Electric Field Gradient in Chiral and Tetrahedral Molecules within High-Order LRESC Formalism
Juan J Aucar, Juan I Melo, Alejandro F Maldonado
The Journal of Chemical Physics
|
May 15, 2025
The role of relativistic effects in anisotropy for NMR shielding tensors: A study using the LRESC model
Juan J Aucar, Alejandro F Maldonado, Juan I Melo
The Journal of Chemical Physics
|
December 13, 2012
Relativistic effects on nuclear magnetic shieldings of CH(n)X(4-n) and CHXYZ (X, Y, Z = H, F, Cl, Br, I)
Juan I Melo, Alejandro F Maldonado, Gustavo A Aucar
Journal of Chemical Information and Modeling
|
December 27, 2019
Performance of the LRESC Model on top of DFT Functionals for Relativistic NMR Shielding Calculations
Juan I Melo, Alejandro F Maldonado, Gustavo A Aucar
The Journal of Physical Chemistry. A
|
January 4, 2023
Density Matrix Implementation of the Fermi-Löwdin Orbital Self-Interaction Correction Method
Juan I Melo, Mark R Pederson, Juan E Peralta
Journal of Molecular Modeling
|
September 10, 2014
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
Alejandro F Maldonado, Gustavo A Aucar, Juan I Melo
The Journal of Chemical Physics
|
January 26, 2011
NMR nuclear magnetic shielding anisotropy of linear molecules within the linear response within the elimination of the small component approach
MartínC Ruiz de Azúa, Claudia G Giribet, Juan I Melo
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of 3