Publications
12 works, 8 of them peer-reviewed
Physics, materials and the economics of decarbonisation, from a PhD on computational physics to hydrogen in blast furnaces and machine-learned potentials for iron oxides. The line under each is mine: what the work settles, in one sentence. The paper itself is behind its DOI.
Also on ORCID · what I write about other people’s papers
- Peer-reviewed paper2026Open access
Machine learning interatomic potential for the structural properties of iron oxides
Torres, A., Oliveira, A. B. de, Barbosa, M. dos S., Lelovsky, L. V., Resende, V. G. de, Dutra, F. de C., Pimenta, F. V., Parreira, F. V., Souza, A. de M., Matos, M. J. S., & Rocha, A. R.
Scientific Reports (Nature), vol. 16, art. 8576
Where computational materials science and iron ore meet. Benchmarked on the mechanical properties of hematite, Fe-MLIP lands at 11.3% average deviation from the experimental consensus — the same band as DFT (12.1%), while reactive potentials such as ReaxFF miss by 64%.
- Peer-reviewed paper2026
Green hydrogen and E-fuels in Brazilian mining sector
Andrade dos Santos, V., Souza, A. de M., Boer, D. C., & Alves da Silva, A.
Journal of Renewable and Sustainable Energy (AIP), vol. 18, art. 042702
Review article on green hydrogen and e-fuels applied to mining, through two rounds of peer review at JRSE. Published July 2026 — this entry spent a year on this list as a manuscript, which is the honest arc of a paper.
- Peer-reviewed paper2023Open access
How upstream methane emissions can impact cost and emissions of steelmaking routes?
Souza, A. M., Ribeiro, R. V., Oliveira, L. D., & Alves da Silva, A. P.
Journal of Materials Research and Technology (Elsevier), vol. 24, pp. 7153–7161
Quantifies how upstream methane emissions feed through into the cost and CO₂ footprint of each steelmaking route — the number that moves when the gas supply chain changes, not just the furnace.
- Conference paper2022
The potential use of H₂ in Brazilian blast furnaces as a lever to reduce CO₂ emissions
Campos, L. D. de O., Souza, A. de M., Freitas, J. de M. M. de, & Alencar, J. P. S. G. de.
4th EMECR — ABM Proceedings, vol. 4, no. 4
The award-winning study on hydrogen injection in Brazilian blast furnaces and the abatement it delivers.
- Book2017
Molecular Electronics: First Principles and Model Approaches
Souza, A. de M., Rungger, I., & Sanvito, S.
LAP Lambert Academic Publishing
Computational tools for the electronic transport properties of molecular junctions — DFT with non-equilibrium Green’s functions, combined with model Hamiltonians and the density-matrix formalism, compared against experiment.
- Peer-reviewed paper2015
Image charge effect and vibron-assisted processes in Coulomb blockade transport
Souza, A. de M., et al.
Nanoscale (Royal Society of Chemistry)
DFT combined with non-equilibrium Green’s functions and a master-equation approach, reproducing experimental transport in a Au–(Zn)porphyrin–Au junction.
- Book2015
Nanosensores de gás baseados em nanotubos de carbono
Souza, A. de M., Rocha, A. R., & Silva, A. J. R. da.
Novas Edições Acadêmicas
Theoretical analysis, based on computational simulation, of the electronic and transport properties of carbon nanotubes for gas sensing.
- Peer-reviewed paper2014
Stretching of BDT-gold molecular junctions: thiol or thiolate termination?
Souza, A. de M., et al.
Nanoscale (Royal Society of Chemistry)
Shows that thiol junctions are energetically more stable than their thiolate counterparts, and corrects DFT conductance by up to two orders of magnitude.
- Book chapter2014
Nanosensores baseados em Nanotubos de Carbono
Souza, A. de M., et al.
In: Química Supramolecular e Nanotecnologia, 1ª ed., Atheneu, São Paulo, v. 10, p. 447
Book chapter. No public page listed.
No public page yet — ask me for a copy.
- Peer-reviewed paper2013
Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces
Souza, A. de M., et al.
Physical Review B (APS), vol. 88, 165112
A scheme for extracting metal/molecule energy-level alignment from constrained DFT, benchmarked on benzene on Li(100).
- Peer-reviewed paper2013
Atomistic simulations of highly conductive molecular transport junctions under realistic conditions
Souza, A. de M., et al.
Nanoscale (Royal Society of Chemistry)
Links large conductance increases to monatomic gold chains, explaining an anomalous result reported in Nature Nanotechnology.
- Peer-reviewed paper2013
Structural origins of conductance fluctuations in gold–thiolate molecular transport junctions
Souza, A. de M., et al.
The Journal of Physical Chemistry Letters (ACS)
Compares idealised and experimentally realistic junctions, finding fluctuations 2–3× larger in the realistic case.