J. R. B. Gomes

First-principles and machine-learning approaches for interpreting and predicting the properties of MXenes
J. D. Gouveia, T. L. P. Galvão, K. I. Nassar, José R. B. Gomes
npj 2D Mater. Appl. 9 (2025) 8. [open access]

Predicting Adsorption Energies on MXene Surfaces Using Machine Learning to Enhance Catalyst Design for the Water–Gas Shift Reaction
K. I. Nassar, T. L. P. Galvão, J. D. Gouveia, José R. B. Gomes
J. Phys. Chem. C, 129 (2025) 2512-2524. [link]

Adsorption of Hexoses on the Ti₂CO₂ MXene
J. D. Gouveia, José R. B. Gomes
J. Phys. Chem. C 128 (2024) 20369. [link]

MXene Termination and Stacking Bias on the Reverse Water Gas Shift Reaction Catalysis
Á. Morales-García, J. D. Gouveia, A. V. López, A. Comas-Vives, F. Viñes, José R. B. Gomes, F. Illas
Mater. Today Catal., 7 (2024) 100076. [open access]

Critical Assessment of Diffusion Coefficients of Benzene and Its Derivatives in Supercritical Carbon Dioxide: Experimental Data, Molecular Dynamics Simulations, and Modeling
W. Rios, José R. B. Gomes, C. M. Silva
J. Mol. Liq., 415 (2024) 126355. [open access]

Identifying the presence of subsurface oxygen on the Ti₃C₂ MXene using H₂O as a probe molecule: a DFT study
J. D. Gouveia, José R. B. Gomes
Comput. Theor. Chem., 1239 (2024) 114761. [open access]

The Dipole Moment of Supercritical Water - Local vs. Mean-field Polarisation Contributions
Z. MacPherson, José R. B. Gomes, M. Jorge, L. Lue
Mol. Phys., 122 (2024) e2381574. [open access]

DATACORTECH: Artificial Intelligence Platform for the Virtual Screen of Aluminum Corrosion Inhibitors
T. L. P. Galvão, I. Ferreira, F. Maia, José R. B. Gomes, J. Tedim
npj Mater. Degrad., 8 (2024) 70. [open access]

Single-atom catalysts based on the Mo₂CO₂ MXene for CO oxidation
J. D. Gouveia, José R. B. Gomes
Adv. Theor. Simul., 7 (2024) 2400342. [link]

Effect of surface composition on the stability of Ti- and V-based oxycarbide and oxynitride MXenes
J. D. Gouveia, José R. B. Gomes
Mater. Today Phys., 46 (2024) 101481. [open access]

Quantifying the Uncertainty of Force Field Selection on Adsorption Predictions in MOFs
C. McCready, K. Sladekova, S. Conroy, José R. B. Gomes, A. J. Fletcher, M. Jorge
J. Chem. Theory Comput, 20 (2024) 4869. [open access]

Amplified sensing of nitrogen dioxide with a phosphate-doped reduced graphene oxide powder
B. E. Hasanov, J. Casanova-Chafer, G. Deokar, J. D. Gouveia, S. Nematulloev, José R. B. Gomes, E. Llobet, P. M. F. J. Costa
Carbon, 226 (2024) 119207. [open access]

Cu-doped polymeric carbon nitrides: structural and electronic properties and sensitivity to flue gas
J. D. Gouveia, José R. B. Gomes
Surf. Interfaces, 46 (2024) 104114. [open access]

Natural Polymer-Polyphenol Bioadhesive Coacervate with Stable Wet Adhesion, Antibacterial Activity, and On-Demand Detachment
M. M. A. Sacramento, M. B. Oliveira, José R. B. Gomes, J. Borges, B. R. Freedman, D. J. Mooney, J. M. M. Rodrigues, J. F. Mano
Adv. Healthc. Mater. 13 (2024) 2304587. [open access]

Structural and electronic properties of the titanium carbide MXene with variable sublattice oxygen composition
J. D. Gouveia, José R. B. Gomes
Surf. Interfaces, 46 (2024) 103920. [open access]

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