OÑA, OFELIA B.; MASSACCESI, GUSTAVO E.; MELO, JUAN I.; TORRE, ALICIA; LAIN, LUIS; ALCOBA, DIEGO R.; PERALTA, JUAN E.

Generalized spin σ-SCF method

JOURNAL OF CHEMICAL PHYSICS; Año: 2023 vol. 159

MELO, JUAN I.; PEDERSON, MARK R.; PERALTA, JUAN E.

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

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2023 vol. 127 p. 527 - 534

AUCAR, JUAN J.; MALDONADO, ALEJANDRO F.; MELO, JUAN I.

High order relativistic corrections on the electric field gradient within the LRESC formalism

JOURNAL OF CHEMICAL PHYSICS; Año: 2022 vol. 157

AUCAR, JUAN J.; MALDONADO, ALEJANDRO F.; MELO, JUAN I.

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

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New York; Año: 2021 vol. 121

OÑA, OFELIA B.; ALCOBA, DIEGO R.; MASSACCESI, GUSTAVO E.; TORRE, ALICIA; LAIN, LUIS; MELO, JUAN I.; OLIVA-ENRICH, JOSEP M.; PERALTA, JUAN E.

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

POLYHEDRON; Año: 2020 vol. 176

MELO, JUAN I.; MALDONADO, ALEJANDRO F.

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

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2019 vol. 119 p. 1 - 15

ONIA, OFELIA B.; ALCOBA, DIEGO R.; MASSACCESI, GUSTAVO E.; TORRE, ALICIA; LAIN, LUIS; MELO, JUAN I.; OLIVA-ENRICH, JOSEP M.; PERALTA, JUAN E.

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

INORGANIC CHEMISTRY; Año: 2019 vol. 58 p. 2550 - 2557

MELO, JUAN I.; MALDONADO, ALEJANDRO F.; AUCAR, GUSTAVO A.

Performance of the LRESC Model on top of DFT Functionals for Relativistic NMR Shielding Calculations

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Año: 2019 vol. 60 p. 722 - 730

ALCOBA, DIEGO R.; OÑA, OFELIA B.; MASSACCESI, GUSTAVO E.; TORRE, ALICIA; LAIN, LUIS; MELO, JUAN I.; PERALTA, JUAN E.; OLIVA-ENRICH, JOSEP M.

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

INORGANIC CHEMISTRY; Lugar: Washington; Año: 2018 p. 1 - 7

AUCAR, GUSTAVO A.; MELO, JUAN I.; AUCAR, IGNACIO AGUSTÍN; MALDONADO, ALEJANDRO F.

Foundations of the LRESC model for response properties and some applications

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2017 vol. 118

MALDONADO, A. F.; JUAN I. MELO; GUSTAVO A. AUCAR

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 inestabilities on AuF

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Lugar: CAMBRIDGE; Año: 2015 vol. 38 p. 25516 - 25524

JUAN I. MELO; ET. AL

The Dalton quantum chemistry program system

WIREs Computational Molecular Science; Lugar: New York; Año: 2014 vol. 00 p. 1 - 16

MALDONADO, A. F.; G.A. AUCAR; JUAN I. MELO

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

JOURNAL OF MOLECULAR MODELING - (Print); Año: 2014 p. 1 - 15

JUAN I. MELO; JORDAN J. PHILLIPS; JUAN E. PERALTA

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

CHEMICAL PHYSICS LETTERS; Lugar: New York; Año: 2013 vol. 557 p. 110 - 113

AUCAR AGUSTIN I.; SERGIO S. GOMEZ; JUAN I. MELO; C. G. GIRIBETI; M.C. RUIZ DE AZUA

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

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2013 vol. 138 p. 1 - 9

JUAN I. MELO; ALEJANDRO MALDONADO; GUSTAVO A. AUCAR

Relativistic effects on nuclear magnetic shieldings of CHnX4−n and CHXYZ (X, Y, Z = H, F, Cl, Br, I)

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2012 vol. 137 p. 1 - 11

JUAN I. MELO; ALEJANDRO MALDONADO; GUSTAVO A. AUCAR

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

THEORETICAL CHEMISTRY ACCOUNTS; Año: 2011 vol. 129 p. 483 - 494

MARTÍN C. RUIZ DE AZÚA; CLAUDIA G. GIRIBET; JUAN I. MELO

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

JOURNAL OF CHEMICAL PHYSICS; Año: 2011 vol. 134 p. 1 - 6

VAIDA ARCISAUSKAITE; MELO, J.I; LARS HEMMINGSEN; STEPHAN P. A. SAUER

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

JOURNAL OF CHEMICAL PHYSICS; Año: 2011 vol. 135 p. 1 - 11

JUAN E. PERALTA; J. I. MELO

Magnetic Exchange Couplings with Range-Separated Hybrid Functionals

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington, DC; Año: 2010 p. 1894 - 1899

D. ZACCARI; J. I. MELO; M.C. RUIZ DE AZUA; C. G. GIRIBET

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

JOURNAL OF CHEMICAL PHYSICS; Año: 2009 vol. 130 p. 1 - 13

RUBEN CONTRERAS; TOMAS LLORENTE; MANUEL BUSTAMANTE; ENRIQUE PASQUALINI; MELO JUAN; CLAUDIO TORMENA

Qualitative Study of Substituent Effects on NMR 15N and 17O Chemical Shifts

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington, DC; Año: 2009 vol. 113 p. 9874 - 9880

J. I. MELO; R. WEHT

Electronic and Magnetic Properties of Double Perovskites A2 FeReO6 (A=Ba,Ca)

PHYSICA B - CONDENSED MATTER; Lugar: Amsterdam; Año: 2009 vol. 404 p. 2754 - 2756

R. H. CONTRERAS; T. LLORENTE; G. PAGOLA; G. BUSTAMANTE; E. E. PASQUALINI; J. I. MELO

Una vision cualitativa de como analizar los factores que afectan a los desplazamientos quimicos medidos por medio de la espectroscopia de RMN

QUíMICA VIVA; Lugar: Buenos Aires; Año: 2008 vol. 7 p. 1 - 9

DANIEL, ZACCARI; MARTIN C. RUIZ DE AZUA; JUAN IGNACIO MELO; CLAUDIA G. GIRIBET

Formal relations connecting different approaches to calculate relativistic effects onmolecular magnetic properties

JOURNAL OF CHEMICAL PHYSICS; Año: 2006 vol. 124 p. 1 - 46

P. G. ROURA C.G. GIRIBET; J. I. MELO; M.C. RUIZ DE AZUA; C.G. GIRIBET

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

JOURNAL OF CHEMICAL PHYSICS; Año: 2006 vol. 125 p. 1 - 10

SERGIO S. GOMEZ; JUAN IGNACIO MELO; RODOLFO H. ROMERO; GUSTAVO ADOLFO AUCAR; MARTIN C. RUIZ DE AZUA

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

JOURNAL OF CHEMICAL PHYSICS; Año: 2005 vol. 122 p. 1 - 7

JUAN IGNACIO MELO; MARTIN C. RUIZ DE AZUA; JUAN E. PERALTA; GUSTAVO E. SCUSERIA

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

JOURNAL OF CHEMICAL PHYSICS; Año: 2005 vol. 123 p. 1 - 7

JUAN IGNACIO MELO; MARTIN C. RUIZ DE AZUA; CLAUDIA G. GIRIBET; GUSTAVO ADOLFO AUCAR; P.F. PROVASI

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

JOURNAL OF CHEMICAL PHYSICS; Año: 2004 vol. 121 p. 6798 - 6808

MARTIN C. RUIZ DE AZUA; JUAN IGNACIO MELO; CLAUDIA G. GIRIBET

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

MOLECULAR PHYSICS; Año: 2003 vol. 101 p. 3103 - 3109

JUAN IGNACIO MELO; MARTIN CESAR RUIZ DE AZUA; CLAUDIA G. GIRIBET; GUSTAVO ADOLFO AUCAR; RODOLFO H. ROMERO

Relativistic effects on the nuclear magnetic shielding tensor

JOURNAL OF CHEMICAL PHYSICS; Año: 2003 vol. 118 p. 471 - 486

RICARDO, IUZZOLINO; JUAN IGNACIO MELO; HECTOR LAIZ; MOISES TISCHLER

Efectos Cuánticos Microscópicos: Incertidumbre de Medición en el Sistema Josephson del INTI

Anales Asociacion Fisica Argentina; Lugar: Buenos Aires; Año: 2001 vol. 2001 p. 1 - 5