José R. B. Gomes

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Francesc IllasDepartament de Ciència de Materials i Química Fisica & IQTCUB, Universitat de BarcelonaVerified email at ub.edu
M. Natalia D. S. CordeiroLAQV@REQUIMTE - Faculty of Sciences - University of PortoVerified email at fc.up.pt
Paula GomesUniversidade do PortoVerified email at g.uporto.pt
Maria D. M. C. Ribeiro da SilvaUniversity of PortoVerified email at fc.up.pt
Joao A. P. CoutinhoFull Professor, CICECO, Chemistry Department, University of AveiroVerified email at ua.pt
Cátia TeixeiraLAQV-REQUIMTE / Fac. Ciências da Univ. do PortoVerified email at fc.up.pt
João PiresUniversity of Lisbon - PortugalVerified email at fc.ul.pt
Moisés Luzia PintoProfessor de Engenharia Química, Instituto Superior Técnico, Universidade de LisboaVerified email at tecnico.ulisboa.pt
German Perez-SanchezPostdoc researcher at CICECO, University of AveiroVerified email at ua.pt
Luís MafraCICECO, university of Aveiro, Department of ChemistryVerified email at ua.pt
Paula Ferreirauniversity of AveiroVerified email at ua.pt
Mirtha A. O. LourençoResearcher, CICECO - Aveiro Institute of MaterialsVerified email at ua.pt
João TedimInvestigador Universidade de Aveiro, PortugalVerified email at ua.pt
Francesc ViñesUniversity of BarcelonaVerified email at ub.edu
Bianca PérezDanish Technological InstituteVerified email at teknologisk.dk
Mario FerreiraProfessor de Engenharia de Materiais, Universidade de AveiroVerified email at ua.pt
Rui MoreiraFaculty of Pharmacy, University of LisbonVerified email at ff.ul.pt
João P. Prates RamalhoAssociate Professor, Evora UniversityVerified email at uevora.pt
Philip RosenthalProfessor of Pediatrics & Surgery, University of CA an FranciscoVerified email at peds.ucsf.edu
Javier Fdez. SanzFull Professor, University of SevilleVerified email at us.es

José R. B. Gomes

CICECO-Aveiro Institute of Materials, Department of Chemistry, University of Aveiro

Verified email at ua.pt

Computational Chemistry


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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	168	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	142	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	121	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	112	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	110	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	104	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	99	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	96	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	96	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	95	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	94	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	89	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	88	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	86	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	78	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	78	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	75	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	75	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	74	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	74	2011

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