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Juan Ignacio Melo
Juan Ignacio Melo
Researcher at Conicet
Dirección de correo verificada de df.uba.ar - Página principal
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The D alton quantum chemistry program system
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (3), 269-284, 2014
11362014
Relativistic effects on the nuclear magnetic shielding tensor
JI Melo, MC Ruiz de Azua, CG Giribet, GA Aucar, RH Romero
The Journal of chemical physics 118 (2), 471-486, 2003
902003
Relativistic effects on nuclear magnetic shielding constants in and based on the linear response within the elimination of small component approach
JI Melo, MC Ruiz de Azua, CG Giribet, GA Aucar, PF Provasi
The Journal of chemical physics 121 (14), 6798-6808, 2004
682004
Wiley Interdiscip. Rev.: Comput. Mol. Sci. 4, 269 (2014)
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
59
Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: A comparison of three relativistic computational methods
V Arcisauskaite, JI Melo, L Hemmingsen, SPA Sauer
The Journal of chemical physics 135 (4), 044306, 2011
562011
Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation
JI Melo, MC Ruiz de Azúa, JE Peralta, GE Scuseria
The Journal of chemical physics 123 (20), 204112, 2005
552005
Magnetic exchange couplings with range-separated hybrid density functionals
JE Peralta, JI Melo
Journal of Chemical Theory and Computation 6 (6), 1894-1899, 2010
532010
M.; de Merás
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
AS, 0
37
Relativistic effects on the shielding of SnH2XY and PbH2XY (X, Y= F, Cl, Br and I) heavy atom–containing molecules
JI Melo, A Maldonado, GA Aucar
Theoretical Chemistry Accounts 129 (3), 483-494, 2011
302011
Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X= H, F, Cl, Br, I …
IA Aucar, SS Gómez, JI Melo, CC Giribet, MC Ruiz de Azua
The Journal of Chemical Physics 138 (13), 134107, 2013
282013
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
AF Maldonado, GA Aucar, JI Melo
Journal of molecular modeling 20 (9), 1-15, 2014
222014
Formal relations connecting different approaches to calculate relativistic effects on molecular magnetic properties
DG Zaccari, MC Ruiz de Azua, JI Melo, CG Giribet
The Journal of chemical physics 124 (5), 054103, 2006
222006
Orbital contributions to relativistic corrections of the NMR nuclear magnetic shielding tensor originated in scalar field-dependent operators
MC Ruiz de Azúa, JI Melo, CG Giribet
Molecular Physics 101 (20), 3103-3109, 2003
212003
H. gren, WIREs Comput
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
Mol. Sci 4, 269-284, 2014
182014
Structural dependence of magnetic exchange coupling parameters in transition-metal complexes
JI Melo, JJ Phillips, JE Peralta
Chemical Physics Letters 557, 110-113, 2013
182013
WIREs Comput. Mol. Sci. 4, 269 (2014)
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
18
Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals
SS Gómez, JI Melo, RH Romero, GA Aucar, MR de Azúa
The Journal of chemical physics 122 (6), 064103, 2005
172005
Foundations of the LRESC model for response properties and some applications
GA Aucar, JI Melo, IA Aucar, AF Maldonado
International Journal of Quantum Chemistry 118 (1), e25487, 2018
152018
Relativistic effects on nuclear magnetic shieldings of CHnX4−n and CHXYZ (X, Y, Z = H, F, Cl, Br, I)
JI Melo, AF Maldonado, GA Aucar
The Journal of Chemical Physics 137 (21), 214319, 2012
142012
Magnetic properties of mononuclear Co (II) complexes with carborane ligands
DR Alcoba, OB Oña, GE Massaccesi, A Torre, L Lain, JI Melo, JE Peralta, ...
Inorganic chemistry 57 (13), 7763-7769, 2018
132018
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Artículos 1–20