J. R. B. Gomes

New Force-Field for Organosilicon Molecules in the Liquid Phase
M. Jorge, A. Milne, M. C. Barrera, José R. B. Gomes
ACS Phys. Chem. Au, 1 (2021) 54. [open access]

Carbon Capture and Usage by MXenes
R. Morales-Salvador, J. D. Gouveia, Á Morales-García, F. Viñes, José R. B. Gomes, F. Illas
ACS Catal. 11 (2021) 11248. [open access]

Catalytic Reactions for H₂ Production on Multimetallic Surfaces: A Review
R. V. Afonso, J. D. Gouveia, José R. B. Gomes
J. Phys. Energy, 3 (2021) 032016. [open access]
Invited Review Article

Concepts, models and methods in computational heterogeneous catalysis illustrated through CO₂ conversion
Á. Morales-García, F. Viñes, José R. B. Gomes, F. Illas
Wiley Interdiscip. Rev. Comput. Mol. Sci., 11 (2021) e1530. [link]
Invited Review Article

Exploring periodic mesoporous organosilicas for ethane-ethylene adsorption-separation
M. Bordonhos, M. A. O. Lourenço, José R. B. Gomes, P. Ferreira, Moisés L. Pinto
Micropor. Mesopor. Mat., 310 (2021) 110975. [link]

CO₂ and CH₄ adsorption on periodic mesoporous organosilica: A DFT study
M. A. O. Lourenço, P. Ferreira, José R. B. Gomes
Mater. Today Commun., 26 (2021) 102088. [link]

Unravelling moisture-induced CO₂ chemisorption mechanisms in amine-modified silica sorbents at the molecular scale
M. Sardo, R. Afonso, J. Juźków, M. Pacheco, M. Bordonhos, M. L. Pinto, José R. B. Gomes, L. Mafra
J. Mater. Chem. A, 9 (2021) 5542. [link]

The Ti₂CO₂ MXene as a nucleobase 2D sensor: a first-principles study
J. D. Gouveia, G. Novell-Leruth, F. Viñes, F. Illas, José R. B. Gomes
Appl. Surf. Sci., 544 (2021) 148946. [link]

Multifunctionality in an Ion-Exchanged Porous Metal-Organic Framework
S. M. F. Vilela, J. A. R. Navarro, P. Barbosa, R. F. Mendes, G. Pérez-Sánchez, H. Nowell, D. Ananias, F. Figueiredo, José R. B. Gomes, J. P. C. Tomé, F. A. Almeida Paz
J. Am. Chem. Soc., 143 (2021) 1365. [link]

Diffusion of quercetin in compressed liquid ethyl acetate and ethanol
B. Zêzere, J. Iglésias, I. Portugal, José R. B. Gomes, C. M. Silva
J. Mol. Liquids, 324 (2021) 114714. [link]

Self-Consistent Electrostatic Embedding for Liquid Phase Polarization
M. Jorge, José R. B. Gomes, Andrew W. Milne
J. Mol. Liquids, 322 (2021) 114550. [link]

Revisiting Tracer Liu-Silva-Macedo model for binary diffusion coefficient using the largest database of liquid and supercritical systems
B. Zêzere, I. Portugal, José R. B. Gomes, Carlos M. Silva
J. Supercrit. Fluid., 168 (2021) 105073. [link]

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