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

Adrian Dominguez-Castro

Theoretical Chemistry Accounts, vol. 143(50), 2024

Photoinduced Dynamics at the Water/TiO2 (101) Interface

Michael Wagstaffe, Adrian Dominguez-Castro, Lukas Wenthaus, Steffen Palutke, Dmytro Kutnyakhov, Michael Heber, Federico Pressacco, Siarhei Dziarzhytski, Helena Glei\ss{}ner, Verena Kristin Gupta, Harald Redlin, Adriel Dominguez, Thomas Frauenheim, Angel Rubio, Andreas Stierle, Heshmat Noei

Phys. Rev. Lett., vol. 130(10), American Physical Society, 2023 Mar, p. 108001

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

Adrian Domínguez-Castro, Thomas Frauenheim

Phys. Chem. Chem. Phys., vol. 23(32), The Royal Society of Chemistry, 2021, pp. 17129-17133

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

Adrian Domínguez-Castro, Carlos R. Lien-Medrano, Khaoula Maghrebi, Sabri Messaoudi, Thomas Frauenheim, Arnaud Fihey

Nanoscale, vol. 13(14), The Royal Society of Chemistry, 2021, pp. 6786-6797

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

Michael Wagstaffe, Lukas Wenthaus, Adrian Dominguez-Castro, Simon Chung, Guilherme Dalla Lana Semione, Steffen Palutke, Giuseppe Mercurio, Siarhei Dziarzhytski, Harald Redlin, Nicolai Klemke, Yudong Yang, Thomas Frauenheim, Adriel Dominguez, Franz Kärtner, Angel Rubio, Wilfried Wurth, Andreas Stierle, Heshmat Noei

ACS Catalysis, vol. 10, 2020, pp. 13650-13658

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

Adrian Domínguez-Castro, Fernando Guzmán, Yasser Novo-Fernández

Computational and Theoretical Chemistry, vol. 1102, 2017, pp. 30-37

Insights into the interactions of biomolecules with small gold clusters: a theoretical study from a DFTB perspective

Adrian Domínguez-Castro, Dariel Hernández, Fernando Guzmán

Theoretical Chemistry Accounts, vol. 136(7), 2017, p. 84

Chemical repair of protein carbon-centred radicals: long-distance dynamic factors

Romina Castañeda-Arriaga, Adrián Domínguez-Castro, JinGyu Lee, J. Raul Alvarez-Idaboy, Nelaine Mora-Diez

Canadian Journal of Chemistry, vol. 94, 2016, pp. 1119-1126