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Juan Ignacio Melo
Juan Ignacio Melo
Researcher at Conicet
Verified email at df.uba.ar - Homepage
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Cited by
Year
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
13782014
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
1072003
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
792004
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, S Sauer
The Journal of chemical physics 135 (4), 2011
662011
Wiley Interdiscip. Rev.: Comput. Mol. Sci. 4, 269 (2014)
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
65
Magnetic exchange couplings with range-separated hybrid density functionals
JE Peralta, JI Melo
Journal of Chemical Theory and Computation 6 (6), 1894-1899, 2010
622010
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), 2005
542005
M.; de Merás
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
AS, 0
45
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
382011
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 Azúa
The Journal of Chemical Physics 138 (13), 2013
352013
Core-dependent and ligand-dependent relativistic corrections to the nuclear magnetic shieldings in MH4−n Y n (n = 0–4; M = Si, Ge …
AF Maldonado, GA Aucar, JI Melo
Journal of molecular modeling 20, 1-15, 2014
282014
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), 2006
252006
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
242018
Orbital contributions to relativistic corrections of the NMR nuclear magnetic shielding tensor originated in scalar field-dependent operators
MC Ruiz de Azua, JI Melo, CG Giribet
Molecular Physics 101 (20), 3103-3109, 2003
222003
Magnetic properties of mononuclear Co (II) complexes with carborane ligands
DR Alcoba, OB Ona, GE Massaccesi, A Torre, L Lain, JI Melo, JE Peralta, ...
Inorganic chemistry 57 (13), 7763-7769, 2018
212018
H. gren, WIREs Comput
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
Mol. Sci 4, 269-284, 2014
192014
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), 2012
192012
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), 2005
192005
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
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