Rodrigo Neumann Barros Ferreira

IBM Research - Brazil — Brazil

Chemistry · Physical Sciences

13h-index761citations86works5.62yr avg
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Research Topics

Metal-Organic Frameworks: Synthesis and Applications(20), Machine Learning in Materials Science(18), Enhanced Oil Recovery Techniques(14), Carbon Dioxide Capture Technologies(10), Hydrocarbon exploration and reservoir analysis(9)

Publications86 total

TBHubbard: tight-binding and extended Hubbard model dataset for metal-organic frameworks
Scientific Data·2025Open Access
Mode-Selective Raman Imaging of Metal–Organic Frameworks Reveals Surface Heterogeneities of Single HKUST-1 Crystals
ACS Omega·2025· 1 citedOpen Access
Simulating Carbon Mineralization at Pore Scale in Capillary Networks of Digital Rock
Transport in Porous Media·2025· 1 citedOpen Access
Computing band gaps of periodic materials via sample-based quantum diagonalization
arXiv (Cornell University)·2025Open Access
Mode-selective Raman imaging of metal-organic frameworks reveals surface heterogeneities of single HKUST-1 crystals
arXiv (Cornell University)·2024Open Access
Molecular diffusion enhanced performance evaluation of metal-organic frameworks for CO2 capture
2024Open Access
Automated, LLM enabled extraction of synthesis details for reticular materials from scientific literature
arXiv (Cornell University)·2024· 5 citedOpen Access
Combining Machine-Learning and Classical Potentials for Grand Canonical Monte Carlo Simulation of Chemisorption
2024Open Access
Exploring qubit-ADAPT-VQE for materials discovery in direct air capture
APL Quantum·2024· 2 citedOpen Access
pyMSER─An Open-Source Library for Automatic Equilibration Detection in Molecular Simulations
Journal of Chemical Theory and Computation·2024· 4 cited
A Flexible Dihydrogen-Bonded Organic Framework with Selective Gas Adsorption Properties
Chemistry of Materials·2024· 3 cited
Enhanced carbon dioxide drainage observed in digital rock under intermediate wetting conditions
Scientific Reports·2024· 2 citedOpen Access
Simulating carbon mineralization at pore scale in capillary networks of digital rock
arXiv (Cornell University)·2024Open Access
Quantum-centric supercomputing for materials science: A perspective on challenges and future directions
Future Generation Computer Systems·2024· 66 citedOpen Access
Simulating CO2 diffusivity in rigid and flexible Mg-MOF-74 with machine-learning force fields
APL Machine Learning·2024· 9 citedOpen Access
Exploration of Quantum Computing in Materials Discovery for Direct Air Capture Applications
arXiv (Cornell University)·2024· 1 citedOpen Access
pyMSER -- An open-source library for automatic equilibration detection in molecular simulations
arXiv (Cornell University)·2024Open Access
Discovery of novel reticular materials for carbon dioxide capture using GFlowNets
Digital Discovery·2024· 7 citedOpen Access
Optimizing carbon dioxide trapping for geological storage
arXiv (Cornell University)·2023Open Access
Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions
arXiv (Cornell University)·2023· 4 citedOpen Access
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Frequent Co-authors

M. Steiner(36), Binquan Luan(16), Ronaldo Giro(12), Felipe Lopes Oliveira(11), Matheus Esteves Ferreira(8), Jaione Tirapu-Azpiroz(8), Conor Cleeton(6), Amir H. Farmahini(6), Lev Sarkisov(6), M. Bahiana(6), Peter W. Bryant(5), Ricardo Luís Ohta(5), Mariana Del Grande(5), Marco Antonio Barroca(4), Bruce G. Elmegreen(4), Everton Lucas‐Oliveira(4), Tito José Bonagamba(4), D. Altbir(4), S. Allende(4), Ademir Ferreira da Silva(4)