J. I. Melo

发表

DALTON2013 { Dalton Program Manual

Kristian O. Sylvester-Hvid, Jógvan Magnus Haugaard Olsen, J. Olsen, 2013 .

The Dalton quantum chemistry program system

Luca Frediani, Thomas Kjærgaard, Trygve Helgaker, 2013, Wiley interdisciplinary reviews. Computational molecular science.

Relativistic effects on nuclear magnetic shielding constants in HX and CH3X (X=Br,I) based on the linear response within the elimination of small component approach.

P. Provasi, J. I. Melo, G. Aucar, 2004, The Journal of chemical physics.

Orbital contributions to relativistic corrections of the NMR nuclear magnetic shielding tensor originated in scalar field-dependent operators

J. I. Melo, C. Giribet, M. C. Ruiz de Azúa, 2003 .

Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit-Pauli spinors.

J. I. Melo, D. Zaccari, C. Giribet, 2009, The Journal of chemical physics.

Foundations of the LRESC model for response properties and some applications

J. I. Melo, G. Aucar, Alejandro F. Maldonado, 2018 .

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.

J. I. Melo, G. Aucar, Alejandro F. Maldonado, 2015, Physical chemistry chemical physics : PCCP.

Core-dependent and ligand-dependent relativistic corrections to the nuclear magnetic shieldings in MH4−nYn (n = 0–4; M = Si, Ge, Sn, and Y = H, F, Cl, Br, I) model compounds

J. I. Melo, G. Aucar, Alejandro F. Maldonado, 2014, Journal of Molecular Modeling.

Relativistic effects on the shielding of SnH2XY and PbH2XY (X, Y = F, Cl, Br and I) heavy atom–containing molecules

J. I. Melo, G. Aucar, Alejandro F. Maldonado, 2011 .

Formal relations connecting different approaches to calculate relativistic effects on molecular magnetic properties.

J. I. Melo, D. Zaccari, C. Giribet, 2006, The Journal of chemical physics.

Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties.

P. Roura, J. I. Melo, C. Giribet, 2006, The Journal of chemical physics.

Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: analysis of contributions from localized orbitals.

J. I. Melo, G. Aucar, R. Romero, 2005, The Journal of chemical physics.

Qualitative study of substituent effects on NMR (15)N and (17)O chemical shifts.

M. G. Bustamante, G. I. Pagola, J. I. Melo, 2009, The journal of physical chemistry. A.

Relativistic effects on nuclear magnetic shieldings of CH(n)X(4-n) and CHXYZ (X, Y, Z = H, F, Cl, Br, I).

J. I. Melo, G. Aucar, Alejandro F. Maldonado, 2012, The Journal of chemical physics.

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) compounds.

J. I. Melo, S. Gomez, M. C. Ruiz de Azúa, 2013, The Journal of chemical physics.

Electronic and magnetic properties of double perovskites A2FeReO6A2FeReO6 (A=BaA=Ba, Ca)

R. Weht, J. I. Melo, 2009 .

Magnetic Exchange Couplings with Range-Separated Hybrid Density Functionals.

J. Peralta, J. I. Melo, 2010, Journal of chemical theory and computation.

Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: a comparison of three relativistic computational methods.

L. Hemmingsen, J. I. Melo, S. Sauer, 2011, The Journal of chemical physics.

Density Matrix Implementation of the Fermi-Löwdin Orbital Self-Interaction Correction Method.

J. Peralta, M. Pederson, J. I. Melo, 2023, The journal of physical chemistry. A.

Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation.

G. Scuseria, J. Peralta, J. I. Melo, 2005, The Journal of chemical physics.

Magnetic Properties of Mononuclear Co(II) Complexes with Carborane Ligands.

J. Peralta, O. Oña, J. I. Melo, 2018, Inorganic chemistry.

Relativistic effects on the nuclear magnetic shielding tensor

J. I. Melo, G. Aucar, R. Romero, 2003 .

NMR nuclear magnetic shielding anisotropy of linear molecules within the linear response within the elimination of the small component approach.

J. I. Melo, C. Giribet, M. C. Ruiz de Azúa, 2011, The Journal of chemical physics.

Magnetic properties of closo-carborane-based Co(II) single-ion complexes with O, S, Se, and Te bridging atoms

J. Peralta, O. Oña, J. I. Melo, 2020 .

Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands.

J. Peralta, O. Oña, J. I. Melo, 2019, Inorganic chemistry.

Structural dependence of magnetic exchange coupling parameters in transition-metal complexes

J. Peralta, J. I. Melo, J. Phillips, 2013 .

Magnetic Exchange Couplings with Range-Separated Hybrid Density Functionals.

J. Peralta, J. I. Melo, 2010, Journal of chemical theory and computation.

Relativistic corrections of the electric field gradient in dihalogen molecules XY ( X , Y = F, Cl, Br, I, At) within the linear response elimination of the small component formalism

J. I. Melo, Alejandro F. Maldonado, Juan J Aucar, 2021, International Journal of Quantum Chemistry.

Relativistic corrections to the electric field gradient given by linear response elimination of the small component formalism

J. I. Melo, Alejandro F. Maldonado, 2019, International Journal of Quantum Chemistry.