Q²M³ · UFRRJ
Molecular spin, magnetism
and excited states
Q²M³ is a quantum-chemistry group at UFRRJ’s Department of Fundamental Chemistry. We combine electronic-structure methods and machine learning to study magnetic and photophysical behaviour, from coordination compounds to heavy p-block molecules.
Group photograph
Recent academic activities
2026
7 Oct2026
6th PPGQ/UERJ Workshop
Four-hour online course on ab initio molecular dynamics with ORCA.
28 Sep – 2 Oct2026
BMOS 2026
Coauthored poster on vinyl aryl sulfides, photophysics and theoretical insights.
13–16 Sep2026
BMIC 2026
Invited lecture on magnetic anisotropy and coauthored posters.
26–30 Jan2026
XII Virtual Winter School on Computational Chemistry
Organizing team member.
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Research programs
Molecular spin beyond transition metals
Heavy main-group and open-shell molecules as platforms for molecular spin.
Molecular magnetism and anisotropy
Electronic-structure principles that govern exchange, anisotropy and magnetic response.
Light-controlled spin and photophysics
How vibration and light connect photophysics with spin dynamics.
Methods, machine learning and research software
Reproducible computational methods, machine learning and open research tools.
People
Henrique de Castro Silva Junior
Group leader
Cauã Severiano Domingos
Undergraduate research student (IC)
Gabrielly da Silva Hage
Undergraduate research student (IC)
Pedro Henrique Ribeiro de Oliveira
Undergraduate research student (IC)
Publications
Selected journal articles
Six articles across molecular magnetism, photophysics, main-group chemistry and computational methods.
6 of 37 journal articles shown
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Rapid and Accurate Prediction of the Axial Magnetic Anisotropy in Cobalt(II) Complexes Using a Machine-Learning Approach
Inorganic Chemistry · 62 (37), 14838-14842 · 2023
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The Weak Visible n → π* Transition of CF₃NO: Vertical Accuracy versus Spectral Agreement
ACS Omega · 2026 Online first
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New insights on the ESIPT process based on solid-state data and state-of-the-art computational methods
Physical Chemistry Chemical Physics · 23 (2), 1146-1155 · 2021
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Shedding light on main-group dithiolene chemistry: electronic and geometrical perspectives of tris(dmit) complexes
Journal of Molecular Modeling · 31 (7), 192-205 · 2025
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Field-induced single-ion magnets exhibiting tri-axial anisotropy in a 1D Co(II) coordination polymer with a rigid ligand 4,4′-(buta-1,3-diyne-1,4-diyl)dibenzoate
Dalton Transactions · 50 (42), 15003-15014 · 2021
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From the blog
Notes on chemistry, methods and research.
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The Strange, Pragmatic Birth of B3LYP
The story of a five-course lunch, three empirical parameters, a missing correlation functional, and a computational method that changed quantum chemistry.
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Our paper was selected as the cover for this issue of the Journal of the Brazilian Chemical Society
Our Journal of the Brazilian Chemical Society paper on the luminescent and magnetic properties of lanthanide complexes was selected for the journal cover.
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Plotting molecular electrostatic potential surfaces (MEPS) with ORCA
The orca_vpot program calculates the electrostatic potential for a set of points provided by the user. But it can be boring or hard. here is how you can…