José R. B. Gomes
José R. B. Gomes
CICECO-Aveiro Institute of Materials, Department of Chemistry, University of Aveiro
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Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis
F Vines, JRB Gomes, F Illas
Chemical Society Reviews 43 (14), 4922-4939, 2014
Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples
JPP Ramalho, JRB Gomes, F Illas
RSC advances 3 (32), 13085-13100, 2013
“Recycling” classical drugs for malaria
C Teixeira, N Vale, B Perez, A Gomes, JRB Gomes, P Gomes
Chemical Reviews 114 (22), 11164-11220, 2014
Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper
JLC Fajín, MNDS Cordeiro, F Illas, JRB Gomes
Journal of Catalysis 268 (1), 131-141, 2009
Density functional theory study of the water dissociation on platinum surfaces: general trends
JLC Fajín, MN DS Cordeiro, JRB Gomes
The Journal of Physical Chemistry A 118 (31), 5832-5840, 2014
Theoretical study of bulk and surface oxygen and aluminum vacancies in α− Al 2 O 3
J Carrasco, JRB Gomes, F Illas
Physical Review B 69 (6), 064116, 2004
Structure of Chemisorbed CO2 Species in Amine-Functionalized Mesoporous Silicas Studied by Solid-State NMR and Computer Modeling
L Mafra, T Cendak, S Schneider, PV Wiper, J Pires, JRB Gomes, ML Pinto
Journal of the American Chemical Society 139 (1), 389-408, 2017
Viral surface glycoproteins, gp120 and gp41, as potential drug targets against HIV-1: brief overview one quarter of a century past the approval of zidovudine, the first anti …
C Teixeira, JRB Gomes, P Gomes, F Maurel
European journal of medicinal chemistry 46 (4), 979-992, 2011
Effect of the exchange-correlation potential and of surface relaxation on the description of the dissociation on Cu(111)
JLC Fajín, F Illas, JRB Gomes
The Journal of chemical physics 130 (22), 224702, 2009
A DFT study of the methanol oxidation catalyzed by a copper surface
JRB Gomes, J Gomes
Surface science 471 (1-3), 59-70, 2001
Descriptors controlling the catalytic activity of metallic surfaces toward water splitting
JLC Fajín, MNDS Cordeiro, F Illas, JRB Gomes
Journal of Catalysis 276 (1), 92-100, 2010
Falcipains, Plasmodium falciparum cysteine proteases as key drug targets against malaria
C Teixeira, J RB Gomes, P Gomes
Current medicinal chemistry 18 (10), 1555-1572, 2011
Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO (001)
R Valero, JRB Gomes, DG Truhlar, F Illas
The Journal of chemical physics 129 (12), 124710, 2008
Modeling adsorption in metal–organic frameworks with open metal sites: propane/propylene separations
M Fischer, JRB Gomes, M Fröba, M Jorge
Langmuir 28 (22), 8537-8549, 2012
Computational approaches to study adsorption in MOFs with unsaturated metal sites
M Fischer, JRB Gomes, M Jorge
Molecular Simulation 40 (7-9), 537-556, 2014
Salting-in with a salting-out agent: explaining the cation specific effects on the aqueous solubility of amino acids
LIN Tomé, SP Pinho, M Jorge, JRB Gomes, JAP Coutinho
The Journal of Physical Chemistry B 117 (20), 6116-6128, 2013
Molecular dynamics simulation of diffusion coefficients and structural properties of ketones in supercritical CO2 at infinite dilution
RV Vaz, JRB Gomes, CM Silva
The Journal of Supercritical Fluids 107, 630-638, 2016
N-Cinnamoylated chloroquine analogues as dual-stage antimalarial leads
BC Pérez, C Teixeira, IS Albuquerque, J Gut, PJ Rosenthal, JRB Gomes, ...
Journal of Medicinal Chemistry 56 (2), 556-567, 2013
MXenes as promising catalysts for water dissociation
JD Gouveia, A Morales-Garcia, F Vines, F Illas, JRB Gomes
Applied Catalysis B: Environmental 260, 118191, 2020
On the theoretical understanding of the unexpected O 2 activation by nanoporous gold
JLC Fajín, MNDS Cordeiro, JRB Gomes
Chemical Communications 47 (29), 8403-8405, 2011
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