J. R. B. Gomes

Fischer-Tropsch Synthesis on Multicomponent Catalysts: What Can We Learn from Computer Simulations?
J. L. C. Fajín, M. N. D. S. Cordeiro, José R. B. Gomes
in, Feature Papers to Celebrate the Landmarks of Catalysts, Ed. K. Hohn, MDPI AG, Basel, Switzerland, 2016, pp. 326-341. ISBN 978-3-03842-221-1. [open access]

Why are some cyano-based ionic liquids better glucose solvents than water?
M. L. S. Batista, H. Passos, B. J. M. Henriques, E. J. Maginn, S. P. Pinho, M. G. Freire, José R. B. Gomes, J. A. P. Coutinho
Phys. Chem. Chem. Phys., 18 (2016) 18958. [link]

Insights into CO₂ and CH₄ Adsorption by Pristine and Aromatic Amine-modified Periodic Mesoporous Phenylene-Silicas
M. A. O. Lourenço, C. Siquet, J. Santos, M. Jorge, José R. B. Gomes, P. Ferreira
J. Phys. Chem. C, 120 (2016) 14236. [link]

Effect of the Exchange-Correlation Potential on the Transferability of Brønsted-Evans-Polanyi Relationships in Heterogeneous Catalysis
J. L. C. Fajín, F. Viñes, M. N. D. S. Cordeiro, F. Illas, José R. B. Gomes
J. Chem. Theory Comput., 12 (2016) 2121. [open access]

A multi-scale model for the templated synthesis of mesoporous silica: The essential role of silica oligomers
G. Pérez-Sánchez, S. -C. Chien, José R. B. Gomes, M. N. D. S. Cordeiro, S. Auerbach, P. Monson, M. Jorge
Chem. Mater., 28 (2016) 2715. [open access]

A Computational UV-Vis Spectroscopic Study of the Chemical Speciation of 2-Mercaptobenzothiazole Corrosion Inhibitor in Aqueous Solution
T. L. P. Galvão, A. Kuznetsova, José R. B. Gomes, M. L. Zheludkevich, J. Tedim, M. G. S. Ferreira
Theor. Chem. Acc., 135 (2016) 78. [link]

Interaction of CO₂ and CH₄ With Functionalized Periodic Mesoporous Phenylene-Silica: Periodic DFT Calculations and Gas Adsorption Measurements
M. A. O. Lourenço, C. Siquet, M. Sardo, L. Mafra, J. Pires, M. Jorge, M. L. Pinto, P. Ferreira, José R. B. Gomes
J. Phys. Chem. C, 120 (2016) 3863. [link]

Methanol dissociation on bimetallic surfaces: validity of general Brønsted-Evans-Polanyi relationship for O-H bond cleavage
J. L. C. Fajín, M. N. D. S. Cordeiro, José R. B. Gomes
RSC Adv., 6 (2016) 18695. [link]

Control of Crystallite and Particle Size in the Synthesis of Layered Double Hydroxides: Macromolecular Insights and a Complementary Modelling Tool
T. L. P. Galvão, C. S. Neves, A. P. F. Caetano, F. Maia, D. Mata, E. Malheiro, M. J. Ferreira, A. C. Bastos, A. N. Salak, José R. B. Gomes, J. Tedim, M. G. S. Ferreira
J. Coll. Interf. Sci., 468 (2016) 86. [link]

Striking HIV-1 entry by targeting HIV-1 gp41. But, where should we target?
Cátia Teixeira, Florent Barbault, Thierry Couesnon, José R. B. Gomes, P. Gomes, F. Maurel
PLoS ONE, 11 (2016) e0146743. [open access]

Molecular dynamics simulation of diffusion coefficients and structural properties of ketones in supercritical CO₂ at infinite dilution
R. V. Vaz, José R. B. Gomes, C. M. Silva
J. Supercrit. Fluids 107 (2016) 630. [link]

(c) Web of Science v.5.24

Posted by jrbg