Прати
Juan Ignacio Melo
Juan Ignacio Melo
Researcher at Conicet
Верификована је имејл адреса на df.uba.ar - Почетна страница
Наслов
Навело
Навело
Година
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
15042014
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
1112003
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
812004
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
672011
Magnetic exchange couplings with range-separated hybrid density functionals
JE Peralta, JI Melo
Journal of Chemical Theory and Computation 6 (6), 1894-1899, 2010
642010
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
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
372011
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
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
262018
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
262014
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
262006
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
222018
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
222003
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
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
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
182012
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
182005
Magnetic properties of Co (II) complexes with polyhedral carborane ligands
OB Ona, DR Alcoba, GE Massaccesi, A Torre, L Lain, JI Melo, ...
Inorganic Chemistry 58 (4), 2550-2557, 2019
142019
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
AF Maldonado, JI Melo, GA Aucar
Physical Chemistry Chemical Physics 17 (38), 25516-25524, 2015
142015
Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit–Pauli spinors
D Zaccari, JI Melo, MC Ruiz de Azua, CG Giribet
The Journal of chemical physics 130 (8), 2009
132009
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