List of works - Ibério de P. R. Moreira

A 2D rhomboidal system of manganese(ii) [Mn(3-MeC6H4COO)2(H2O)2]n with spin canting: rationalization of the magnetic exchange.

scientific article published on 14 February 2018

Approaching nanoscale oxides: models and theoretical methods.

scientific article published on 08 July 2009

Calix[n]arene-based polyradicals: enhancing ferromagnetism by avoiding edge effects.

scientific article published on 29 August 2017

Chemical Bonding and Electronic and Magnetic Structure in LaOFeAs

scientific article published on 01 January 2009

Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error” [J. Chem. Phys. 123, 164110 (2005)]

scientific article published on 01 March 2006

Controlling Chemical Reactivity with Optimally Oriented Electric Fields: A Generalization of the Newton Trajectory Method

scientific article published on 19 January 2022

Design of multi-functional 2D open-shell organic networks with mechanically controllable properties.

scientific article published on 31 August 2016

Electronic Structure and Magnetic Properties of CuFeS2.

scientific article published on 5 May 2015

Electronic structure of HgBa2Can−1CunO2n+2 (n = 1, 2, 3) superconductor parent compounds from periodic hybrid density functional theory

scientific article published on 01 February 2011

Existence of multi-radical and closed-shell semiconducting states in post-graphene organic Dirac materials.

scientific article published on 5 December 2017

Experimental and Computational Evidence of the Biradical Structure and Reactivity of Titanium(IV) Enolates.

scientific article

First-Principles Periodic Calculation of Four-Body Spin Terms in High-TcCuprate Superconductors

scientific article published in Physical Review Letters

Handling Magnetic Coupling in Trinuclear Cu(II) Complexes.

scientific article published in August 2015

Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.

scientific article

Interplay between the Gentlest Ascent Dynamics Method and Conjugate Directions to Locate Transition States

scientific article published on 04 September 2019

Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants

Nature of holes, oxidation states, and hypervalency in covellite (CuS)

scientific article published on 14 November 2014

New Series of Triply Bridged Dinuclear Cu(II) Compounds: Synthesis, Crystal Structure, Magnetic Properties, and Theoretical Study

scientific article published on 26 September 2011

Performance of plane-wave-based LDA+Uand GGA+Uapproaches to describe magnetic coupling in molecular systems

scientific article published on 01 November 2009

Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules

article

Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes.

scientific article published on 6 March 2018

Quantum equilibration of the double-proton transfer in a model system porphine

scientific article published on 01 October 2020

Restricted Ensemble-Referenced Kohn−Sham versus Broken Symmetry Approaches in Density Functional Theory: Magnetic Coupling in Cu Binuclear Complexes†

scientific article published on 01 May 2007

Spin Adapted versus Broken Symmetry Approaches in the Description of Magnetic Coupling in Heterodinuclear Complexes

scientific article published on 13 February 2015

The Triplet–Singlet Gap in the m-Xylylene Radical: A Not So Simple One

scientific article published on 01 January 2014

Unconventional biradical character of titanium enolates

scientific article published on 21 February 2008

List of works by Ibério de P. R. Moreira