J. R. B. Gomes

Multiscale computational approaches towards the understanding of materials
M. Bordonhos, T. L. P. Galvão, José R. B. Gomes, J. D. Gouveia, M. Jorge, M. Lourenço, J. M. Pereira, G. Pérez-Sánchez, M. L. Pinto, C. M. Silva, J. Tedim, B. Zêzere
Adv. Theor. Simul., 6 (2023) 2200628. [open access]
Special Issue: Computational Materials Science, Ed., M. Pavone, M. Caspary-Toroker

The determining role of T_x species in the catalytic potential of MXenes: water adsorption and dissociation on Mo₂CT_x
J. D. Gouveia, José R. B. Gomes
Catal. Today, 424 (2023) 113848. [open access]
Special Issue: Commemorative contributions for the 30 years of the Catalysis and Porous Materials Division of the Portuguese Chemical Society (SPQ)

MXene-supported transition metal single-atom catalysts for nitrogen dissociation
J. D. Gouveia, H. Rocha, José R. B. Gomes
Mol. Catal., 547 (2023) 113373. [open access]

Diffusion coefficients of bioactive compounds in sub/supercritical CO₂ and CO₂/ethanol mixtures from molecular dynamics simulations
B. Zêzere, W. Q. Rios, I. Portugal, C. M. Silva, José R. B. Gomes
J. Mol. Liq., 384 (2023) 122096. [open access]

Polarization-Consistent Force Field for Ketones
M. C. Barrera, J. Cree, José R. B. Gomes, M. Jorge
J. Mol. Liq., 383 (2023) 122070. [open access]
Special Issue: Selective Contributions from the Chemistry Physics and Biology of Colloids and Interfaces

Influence of ethanol parametrization on diffusion coefficients using OPLS-AA force field
B. Zêzere, T. V. B. Fonseca, I. Portugal, M. M. Q. Simões, C. M. Silva, José R. B. Gomes
Int. J. Mol. Sci., 24 (2023) 7316. [open access]

Multicomponent diffusivities in supercritical and liquid ternary systems
B. Zêzere, I. Portugal, José R. B. Gomes, C. M. Silva
J. Supercrit. Fluids, 196 (2023) 105881. [open access]

Effect of the surface termination on the adsorption of flue gas by the titanium carbide MXene
J. D. Gouveia, José R. B. Gomes
Mater. Today Chem. 29 (2023) 101441. [open access]

Diffusivities of ketones and aldehydes in liquid ethanol by molecular dynamics simulations
B. Zêzere, I. Portugal, C. M. Silva, José R. B. Gomes
J. Mol. Liquids, 371 (2023) 121068. [open access]

Salt Effects on the Solubility of Aromatic and Dicarboxylic Amino Acids in Water
M. Aliyeva, P. Brandão, José R. B. Gomes, J. A. P. Coutinho, C. Held, O. Ferreira, S. P. Pinho
J. Chem. Thermodynamics, 177 (2023) 106929. [link]

Posted by jrbg