José R. B. Gomes

Research interests

Publications

• Carbon Capture and Usage by MXenes

  ACS Catalysis · 2021 · 10.1021/acscatal.1c02663

• Facile Heterogeneously Catalyzed Nitrogen Fixation by MXenes

  ACS Catalysis · 2020 · 10.1021/acscatal.0c00935

• Novel insights into biomass delignification with acidic deep eutectic solvents: a mechanistic study of β-O-4 ether bond cleavage and the role of the halide counterion in the catalytic performance

  Green Chemistry · 2020 · 10.1039/c9gc02569c

• MXenes atomic layer stacking phase transitions and their chemical activity consequences

  Physical Review Materials · 2020 · 10.1103/physrevmaterials.4.054003

• Non-ionic hydrophobic eutectics – versatile solvents for tailored metal separation and valorisation

  Green Chemistry · 2020 · 10.1039/d0gc00793e

• Elucidating Structure–Property Relationships in Aluminum Alloy Corrosion Inhibitors by Machine Learning

  The Journal of Physical Chemistry C · 2020 · 10.1021/acs.jpcc.9b09538

• MXenes as promising catalysts for water dissociation

  Applied Catalysis B: Environmental · 2019 · 10.1016/j.apcatb.2019.118191

• Enhancement of Ethane Selectivity in Ethane–Ethylene Mixtures by Perfluoro Groups in Zr-Based Metal-Organic Frameworks

  ACS Applied Materials & Interfaces · 2019 · 10.1021/acsami.9b07115

• Amine functionalized porous silica for CO2/CH4 separation by adsorption: Which amine and why

  Chemical Engineering Journal · 2017 · 10.1016/j.cej.2017.12.061

• Control of crystallite and particle size in the synthesis of layered double hydroxides: Macromolecular insights and a complementary modeling tool

  Journal of Colloid and Interface Science · 2016 · 10.1016/j.jcis.2016.01.038

• Structure of Chemisorbed CO2 Species in Amine-Functionalized Mesoporous Silicas Studied by Solid-State NMR and Computer Modeling

  Journal of the American Chemical Society · 2016 · 10.1021/jacs.6b11081

• Understanding Gas Adsorption Selectivity in IRMOF-8 Using Molecular Simulation

  ACS Applied Materials & Interfaces · 2014 · 10.1021/am506793b

• Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends

  The Journal of Physical Chemistry A · 2014 · 10.1021/jp411500j

• “Recycling” Classical Drugs for Malaria

  Chemical Reviews · 2014 · 10.1021/cr500123g

• Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis

  Chemical Society Reviews · 2014 · 10.1039/c3cs60421g

• Computational approaches to study adsorption in MOFs with unsaturated metal sites

  Molecular Simulation · 2014 · 10.1080/08927022.2013.829228

• Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples

  RSC Advances · 2013 · 10.1039/c3ra40713f

• Salting-in with a Salting-out Agent: Explaining the Cation Specific Effects on the Aqueous Solubility of Amino Acids

  The Journal of Physical Chemistry B · 2013 · 10.1021/jp4021307

• Modeling Adsorption in Metal–Organic Frameworks with Open Metal Sites: Propane/Propylene Separations

  Langmuir · 2012 · 10.1021/la301215y

• Falcipains, Plasmodium falciparum Cysteine Proteases as Key Drug Targets Against Malaria

  Current Medicinal Chemistry · 2011 · 10.2174/092986711795328328

• Descriptors controlling the catalytic activity of metallic surfaces toward water splitting

  Journal of Catalysis · 2010 · 10.1016/j.jcat.2010.09.007

• Effect of the exchange-correlation potential and of surface relaxation on the description of the H2O dissociation on Cu(111)

  The Journal of Chemical Physics · 2009 · 10.1063/1.3149851

• Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper

  Journal of Catalysis · 2009 · 10.1016/j.jcat.2009.09.011

• Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)

  The Journal of Chemical Physics · 2008 · 10.1063/1.2982923

• Theoretical study of bulk and surface oxygen and aluminum vacancies in α−Al2O3

  Physical Review B · 2004 · 10.1103/physrevb.69.064116

Current projects

No projects listed.