Search Results - "Morais, Rodrigo de"

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    Force Field for Water over Pt(111): Development, Assessment, and Comparison by Steinmann, Stephan N, Ferreira De Morais, Rodrigo, Götz, Andreas W, Fleurat-Lessard, Paul, Iannuzzi, Marcella, Sautet, Philippe, Michel, Carine

    Published in Journal of chemical theory and computation (12-06-2018)
    “…Metal/water interfaces are key in many natural and industrial processes, such as corrosion, atmospheric, or environmental chemistry. Even today, the only…”
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    Journal Article
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    Effectiveness and Adverse Effects of Over-the-Counter Whitening Products on Dental Tissues by de Freitas, Maiara Rodrigues, de Carvalho, Marynara Mathias, Liporoni, Priscila Christiane Suzy, Fort, Ana Clara Borges, Moura, Rodrigo de Morais e, Zanatta, Rayssa Ferreira

    Published in Frontiers in dental medicine (25-06-2021)
    “…The role of bleaching agents (e.g., hydrogen peroxide) in tooth bleaching is quite well-described in a few literature studies and considered as the option…”
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    Journal Article
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    How Does the Surface Structure of Pt–Ni Alloys Control Water and Hydrogen Peroxide Formation? by Ferreira de Morais, Rodrigo, Franco, Alejandro A, Sautet, Philippe, Loffreda, David

    Published in ACS catalysis (02-09-2016)
    “…Polymer electrolyte membrane fuel cells have been studied for more than three decades as promising clean energy converters for automotive applications…”
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    Journal Article
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    Affordable Estimation of Solvation Contributions to the Adsorption Energies of Oxygenates on Metal Nanoparticles by Calle-Vallejo, Federico, F. de Morais, Rodrigo, Illas, Francesc, Loffreda, David, Sautet, Philippe

    Published in Journal of physical chemistry. C (07-03-2019)
    “…Electrocatalysts are mainly characterized by their intrinsic adsorption properties. However, the observed electrocatalytic activity ultimately results from the…”
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    Journal Article
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    A multiscale theoretical methodology for the calculation of electrochemical observables from ab initio data: Application to the oxygen reduction reaction in a Pt(1 1 1)-based polymer electrolyte membrane fuel cell by de Morais, Rodrigo Ferreira, Sautet, Philippe, Loffreda, David, Franco, Alejandro A.

    Published in Electrochimica acta (01-12-2011)
    “…In this work we present a multiscale theoretical methodology that scales up ab initio calculated data into elementary kinetic models in order to simulate…”
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    Journal Article Conference Proceeding
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    Capturing Solvation Effects at a Liquid/Nanoparticle Interface by Ab Initio Molecular Dynamics: Pt 201 Immersed in Water by de Morais, Rodrigo Ferreira, Kerber, Torsten, Calle-Vallejo, Federico, Sautet, Philippe, Loffreda, David

    “…Solvation can substantially modify the adsorption properties of heterogeneous catalysts. Although essential for achieving realistic theoretical models,…”
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    Journal Article
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    Interplay between Reaction Mechanism and Hydroxyl Species for Water Formation on Pt(111) by Ferreira de Morais, Rodrigo, Franco, Alejandro A, Sautet, Philippe, Loffreda, David

    Published in ACS catalysis (06-02-2015)
    “…Predicting the reaction mechanism of water and hydrogen peroxide formation on a platinum catalyst is a crucial step toward the understanding of the…”
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    Journal Article
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    Autonomia, espacialidades e novas sociabilidades no Tempo Presente: a experiência zapatista by Guerra, Rodrigo De Morais

    Published in Tempo e Argumento (22-10-2019)
    “…Resenha da obra: BASCHET, Jérôme. Podemos gobernarnos nosotros mismos: La autonomía, una política sin el Estado. Chiapas: Ediciones Cideci, 2017, 150 p…”
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    Journal Article
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    Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on metal surfaces” by Steinmann, Stephan N., Fleurat‐Lessard, Paul, Götz, Andreas W., Michel, Carine, Ferreira de Morais, Rodrigo, Sautet, Philippe

    Published in Journal of computational chemistry (15-09-2017)
    “…We re‐investigate the image charge model of Iori and Corni (Iori and Corni, J. Comput. Chem. 2008, 29, 1656). We find that a simple symmetrization of their…”
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    Journal Article
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