Search Results - Dominguez-Castro, Adrian

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  1. 1
    DFT and machine learning for predicting hydrogen adsorption energies on rocksalt complex oxides

    DFT and machine learning for predicting hydrogen adsorption energies on rocksalt complex oxides by Domínguez-Castro, Adrian

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  2. 2
    Impact of vibronic coupling effects on light-driven charge transfer in pyrene-functionalized middle and large-sized metalloid gold nanoclusters from Ehrenfest dynamics

    Impact of vibronic coupling effects on light-driven charge transfer in pyrene-functionalized middle and large-sized metalloid gold nanoclusters from Ehrenfest dynamics by Domínguez-Castro, Adrian, Frauenheim, Thomas

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  3. 3
    Photoinduced charge-transfer in chromophore-labeled gold nanoclusters: quantum evidence of the critical role of ligands and vibronic couplings

    Photoinduced charge-transfer in chromophore-labeled gold nanoclusters: quantum evidence of the critical role of ligands and vibronic couplings by Domínguez-Castro, Adrian, Lien-Medrano, Carlos R, Maghrebi, Khaoula, Messaoudi, Sabri, Frauenheim, Thomas, Fihey, Arnaud

    Published in Nanoscale
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  4. 4
    Insights into the interactions of biomolecules with small gold clusters: a theoretical study from a DFTB perspective

    Insights into the interactions of biomolecules with small gold clusters: a theoretical study from a DFTB perspective by Domínguez-Castro, Adrian, Hernández, Dariel, Guzmán, Fernando

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  5. 5
    Adsorption on a nanoporous organic polymer for clean energy applications: A multiscale modeling study using density functional tight binding approach

    Adsorption on a nanoporous organic polymer for clean energy applications: A multiscale modeling study using density functional tight binding approach by Domínguez-Castro, Adrian, Guzmán, Fernando, Novo-Fernández, Yasser

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  6. 6
    Photoinduced Dynamics at the Water / TiO 2 ( 101 ) Interface

    Photoinduced Dynamics at the Water / TiO 2 ( 101 ) Interface by Wagstaffe, Michael, Dominguez-Castro, Adrian, Wenthaus, Lukas, Palutke, Steffen, Kutnyakhov, Dmytro, Heber, Michael, Pressacco, Federico, Dziarzhytski, Siarhei, Gleißner, Helena, Gupta, Verena Kristin, Redlin, Harald, Dominguez, Adriel, Frauenheim, Thomas, Rubio, Angel, Stierle, Andreas, Noei, Heshmat

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  7. 7
    Ultrafast Real-Time Dynamics of CO Oxidation over an Oxide Photocatalyst

    Ultrafast Real-Time Dynamics of CO Oxidation over an Oxide Photocatalyst by Wagstaffe, Michael, Wenthaus, Lukas, Dominguez-Castro, Adrian, Chung, Simon, Lana Semione, Guilherme Dalla, Palutke, Steffen, Mercurio, Giuseppe, Dziarzhytski, Siarhei, Redlin, Harald, Klemke, Nicolai, Yang, Yudong, Frauenheim, Thomas, Dominguez, Adriel, Kärtner, Franz, Rubio, Angel, Wurth, Wilfried, Stierle, Andreas, Noei, Heshmat

    Published in ACS catalysis
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  8. 8
    Photoinduced Dynamics at the Water/TiO_{2}(101) Interface

    Photoinduced Dynamics at the Water/TiO_{2}(101) Interface by Wagstaffe, Michael, Dominguez-Castro, Adrian, Wenthaus, Lukas, Palutke, Steffen, Kutnyakhov, Dmytro, Heber, Michael, Pressacco, Federico, Dziarzhytski, Siarhei, Gleißner, Helena, Gupta, Verena Kristin, Redlin, Harald, Dominguez, Adriel, Frauenheim, Thomas, Rubio, Angel, Stierle, Andreas, Noei, Heshmat

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