Portrait of Amaury de Melo Souza

Amaury Souza

PhD Computational Physics · Executive MBA, MIT Sloan

Energy Transition Leader, Competitive Intelligence, Modelling and Applied AI

The state of the art in the energy transition, filtered, read and summarised for you!

A working desk for steel, iron ore and industrial decarbonisation. Papers, reports and industry news swept daily, triaged, and cut down to what actually changed — with the source and its licence attached to every claim.

This week’s readingLinkedIn

Curated this week

What moved in the energy transition

Peer-reviewed papers, institutional reports and industry news, read and summarised. Every item here was chosen deliberately — nothing arrives on this page automatically.

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Coverage

Twelve subjects, watched daily

OpenAlex, arXiv and industry feeds are swept every day across these areas. Open one to see the papers filed under it, strongest first.

Published work

Peer-reviewed, and on the record

Peer-reviewed paper

Machine learning interatomic potential for the structural properties of iron oxides

2026

Peer-reviewed paper

Green hydrogen and E-fuels in Brazilian mining sector

2026

Peer-reviewed paper

How upstream methane emissions can impact cost and emissions of steelmaking routes?

2023

Conference paper

The potential use of H₂ in Brazilian blast furnaces as a lever to reduce CO₂ emissions

2022

Book

Molecular Electronics: First Principles and Model Approaches

2017

Peer-reviewed paper

Image charge effect and vibron-assisted processes in Coulomb blockade transport

2015

Book

Nanosensores de gás baseados em nanotubos de carbono

2015

Peer-reviewed paper

Stretching of BDT-gold molecular junctions: thiol or thiolate termination?

2014

Peer-reviewed paper

Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces

2013

Peer-reviewed paper

Atomistic simulations of highly conductive molecular transport junctions under realistic conditions

2013

Portrait of Amaury de Melo Souza

About the author

Amaury de Melo Souza

Energy Transition Leader, Competitive Intelligence, Modelling and Applied AI

Amaury Souza is a strategist, physicist and data scientist whose career spans more than 15 years across industry, academic research and strategic innovation. He combines deep scientific expertise with executive decision-making, helping organisations navigate technological disruption, industrial transformation and the transition to a low-carbon economy.

He earned an Executive MBA from the MIT Sloan School of Management, completed postdoctoral research at Johannes Gutenberg University as an Alexander von Humboldt Fellow, and holds a Ph.D. from Trinity College Dublin, an M.Sc. in Physics from the University of São Paulo and a B.Sc. in Physics from the Federal University of São João del-Rei.

He has worked across the steel, mining and research sectors, leading initiatives in artificial intelligence, computational modelling, technology development and competitive intelligence. Today he leads global technology and market intelligence initiatives for the decarbonisation of the mining and steel industries at one of the world’s largest mining companies.

Market intelligenceDecarbonizationAI & data science

The published record

12 works · 8 peer-reviewed papers · 2 books · a book chapter · a conference paper

  1. Peer-reviewed paperOpen access2026

    Machine learning interatomic potential for the structural properties of iron oxides

    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%.

    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. · DOI 10.1038/s41598-026-38096-4

  2. Peer-reviewed paper2026

    Green hydrogen and E-fuels in Brazilian mining sector

    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.

    Andrade dos Santos, V., Souza, A. de M., Boer, D. C., & Alves da Silva, A. · DOI 10.1063/5.0287551

  3. Peer-reviewed paperOpen access2023

    How upstream methane emissions can impact cost and emissions of steelmaking routes?

    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.

    Souza, A. M., Ribeiro, R. V., Oliveira, L. D., & Alves da Silva, A. P. · DOI 10.1016/j.jmrt.2023.04.238

  4. Conference paper2022

    The potential use of H₂ in Brazilian blast furnaces as a lever to reduce CO₂ emissions

    4th EMECR — ABM Proceedings, vol. 4, no. 4

    The award-winning study on hydrogen injection in Brazilian blast furnaces and the abatement it delivers.

    Campos, L. D. de O., Souza, A. de M., Freitas, J. de M. M. de, & Alencar, J. P. S. G. de. · DOI 10.5151/5463-5463-35032

  5. Book2017

    Molecular Electronics: First Principles and Model Approaches

    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.

    Souza, A. de M., Rungger, I., & Sanvito, S.

  6. Peer-reviewed paper2015

    Image charge effect and vibron-assisted processes in Coulomb blockade transport

    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.

    Souza, A. de M., et al.

  7. Book2015

    Nanosensores de gás baseados em nanotubos de carbono

    Novas Edições Acadêmicas

    Theoretical analysis, based on computational simulation, of the electronic and transport properties of carbon nanotubes for gas sensing.

    Souza, A. de M., Rocha, A. R., & Silva, A. J. R. da.

  8. Peer-reviewed paper2014

    Stretching of BDT-gold molecular junctions: thiol or thiolate termination?

    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.

    Souza, A. de M., et al.

  9. Book chapter2014

    Nanosensores baseados em Nanotubos de Carbono

    In: Química Supramolecular e Nanotecnologia, 1ª ed., Atheneu, São Paulo, v. 10, p. 447

    Book chapter. No public page listed.

    Souza, A. de M., et al. · no public page listed

  10. Peer-reviewed paper2013

    Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces

    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).

    Souza, A. de M., et al.

  11. Peer-reviewed paper2013

    Atomistic simulations of highly conductive molecular transport junctions under realistic conditions

    Nanoscale (Royal Society of Chemistry)

    Links large conductance increases to monatomic gold chains, explaining an anomalous result reported in Nature Nanotechnology.

    Souza, A. de M., et al.

  12. Peer-reviewed paper2013

    Structural origins of conductance fluctuations in gold–thiolate molecular transport junctions

    The Journal of Physical Chemistry Letters (ACS)

    Compares idealised and experimentally realistic junctions, finding fluctuations 2–3× larger in the realistic case.

    Souza, A. de M., et al.

Education

Physics through to an Executive MBA, across three countries

  1. 2025 —

    Executive MBA

    MIT Sloan School of Management · 🇺🇸 United States

  2. 2011 — 2015

    Ph.D., Computational Physics

    Trinity College Dublin · 🇮🇪 Ireland

  3. 2009 — 2011

    M.Sc., Physics

    University of São Paulo · 🇧🇷 Brazil

  4. 2005 — 2008

    B.Sc., Physics

    Federal University of São João del-Rei · 🇧🇷 Brazil

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