José R. B. Gomes
José R. B. Gomes
CICECO, Departamento de Química, Universidade de 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
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
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
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
A DFT study of the methanol oxidation catalyzed by a copper surface
JRB Gomes, J Gomes
Surface science 471 (1-3), 59-70, 2001
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
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
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
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
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
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
DFT Study of the CO Oxidation on the Au (321) Surface
JLC Fajin, MNDS Cordeiro, JRB Gomes
The Journal of Physical Chemistry C 112 (44), 17291-17302, 2008
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
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
Adsorption of atomic and molecular oxygen on the Au (321) surface: DFT study
JLC Fajín, MNDS Cordeiro, JRB Gomes
The Journal of Physical Chemistry C 111 (46), 17311-17321, 2007
Interaction of Pd with  A case study of modeling the metal-oxide interface on complex substrates
JRB Gomes, F Illas, NC Hernández, A Márquez, JF Sanz
Physical Review B 65 (12), 125414, 2002
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
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