Hello! Welcome to my academic website.
My name is Adrian Dominguez-Castro. In 2022, I obtained a PhD (Dr. rer. nat—degree) at the University of Bremen, Germany. My dissertation was focused on studying light-driven ultrafast dynamics on the nanoscale. Previously, in 2014, I graduated with a Diploma in Radiochemistry (5 years program), at the Higher Institute of Technologies and Applied Science in Havana, Cuba. My research interests are Computational/Theoretical Chemistry, Multiscale Modelling, and Machine Learning applied to Chemistry.
After a Postdoc at Vanderbilt University, Nashville, TN, USA from February 2023-January 2024, I am open to new opportunities in the industry about Artificial Intelligence and Machine Learning for real-world impact.
My name is Adrian Dominguez-Castro. In 2022, I obtained a PhD (Dr. rer. nat—degree) at the University of Bremen, Germany. My dissertation was focused on studying light-driven ultrafast dynamics on the nanoscale. Previously, in 2014, I graduated with a Diploma in Radiochemistry (5 years program), at the Higher Institute of Technologies and Applied Science in Havana, Cuba. My research interests are Computational/Theoretical Chemistry, Multiscale Modelling, and Machine Learning applied to Chemistry.
After a Postdoc at Vanderbilt University, Nashville, TN, USA from February 2023-January 2024, I am open to new opportunities in the industry about Artificial Intelligence and Machine Learning for real-world impact.
Combining DFT and Machine Learning for Materials Science and Catalysis
DFT provides atomic-level insights into the electronic and structural properties of the catalysts, while a Deep Neural Network model efficiently capture complex relationships and patterns within the data, enabling us to predict properties, for instance, hydrogen adsorption energies on complex oxide materials.
Theoretical Simulation of Photochemical Processes
My research employs computational methods to understand fundamental problems and experiments in catalysis, photocatalysis, and material science, focusing on the modeling and theory of electronic and structural properties of condensed matter. Essentially, DFT and DFTB methods combined with non-adiabatic molecular dynamics and time-dependent density functional theory are used to interpret excited states properties on materials.
If you have questions about my research or publications, please get in touch with me!
Publications
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
Adrian Domínguez-Castro, Thomas Frauenheim
Phys. Chem. Chem. Phys., vol. 23(32), The Royal Society of Chemistry, 2021, pp. 17129-17133
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
Adrian Domínguez-Castro, Fernando Guzmán, Yasser Novo-Fernández
Computational and Theoretical Chemistry, vol. 1102, 2017, pp. 30-37
Adrian Domínguez-Castro, Dariel Hernández, Fernando Guzmán
Theoretical Chemistry Accounts, vol. 136(7), 2017, p. 84
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Projects
Photoinduced charge-transfer in functionalized Gold Nanoclusters
Theoretical description of hybrid gold organic photoactive compounds remains today a challenge for quantum chemistry. The understanding of photoinduced charge transfer processes by using Ehrenfest dynamics in the TD-DFTB framework.
Light-driven photo-reactions on titanium dioxide surfaces
One of the challenges of photocatalysis is to understand the ultrafast dynamics during early stages. Unraveling the ultrafast nature of charge trapping and interfacial charge transfer processes, i.e. photooxidation of CO and H2O-TiO2 system.
Posts
New paper published in Theoretical Chemistry Accounts.
(Link)
New paper published in Phys. Rev. Lett.
I am glad to share our new paper published in Physical Review Letters today. A joint experiment/theory work between DESY, University of Bremen, and MPSD. Check it out: https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.130.108001
Postdoctoral Research Scholar appointment
I’m happy to share that I’m starting a new position as Postdoctoral Research Scholar at Vanderbilt University!
Doctoral Thesis defense
Now, you can call me Dr. Adrian Dominguez-Castro
Psi-k Conference 2022
August 22-25, I was attending the Psi-k Conference 2022, the largest worldwide in electronic structure. Great discussions on theoretical condensed matter physics, and quantum chemistry at Lausanne, Switzerland.
