Asst Prof. A. Comas-Vives did his Ph.D. in Theoretical and Computational Chemistry at the Autonomous University of Barcelona under the supervision of Prof. A. Lledós and Gregori Ujaque (2004-2009). He did a postdoctoral stay in the field of theoretical electrochemistry under the supervision of Prof. T. Jacob. In 2012, he moved to Switzerland (ETH Zürich) to work on surface chemistry and heterogeneous catalysis under the supervision of Prof. C. Copéret. In 2014, he started his independent career via an SNF Ambizione fellowship at ETH Zürich. From 2018 to early 2022, he was a Ramon y Cajal Researcher at the UAB. He has been a Tenure-track Assistant Professor at TU Wien since May 2022 and got his Habilitation in December 2024.

Research Interests

Atomistic Understanding of Heterogeneous Catalysts Using Theory. First-principles calculations, microkinetic modelling, ab initio molecular dynamics, machine learning interatomic potentials, ML/AI approaches to catalysis/electrocatalysis. Collaborations with world-leading experimental groups to benchmark the theoretical calculations.

Systems/Reactions

Catalysts: Metal Nanoparticles and Oxides, 2D Materials (MXenes), Single Site Catalysts on Supports, Amorphous Supports, Single Atom Catalysis, Homogeneous Catalysis, Organometallic Chemistry and Electrocatalysis 

[Translate to English:] Multiscale modelling techniques as a function of the time- and length-scale arrow. Left: model complexity at the atomic level from ideal surfaces to nanoparticles on oxides. Right: from top to bottom; mechanisms and energy at the atomic level using static DFT calculations; ab Initio molecular dynamics to include temperature and dynamic effects; microkinetic modelling to obtain coverage and reaction rates; and continuum models to consider heat and mass transfer at the reactor scale

Present Group Members

Post-doctoral Fellows

Linus Erhard (TU Wien)

Carlo Federico Pauletti (TU Wien)

Hector Prats (TU Wien)

PhD Students

Helmi Risansyauqi (TU Wien)

Christoforos Eseroglou (TU Wien)

Jean Carlos Villa Arpi (TU Wien, from October 2025) 

Master Students

Itzi Soto (TU Wien)

 

Alumni

Post-doctoral Fellows

Dr. Pierre-Adrien Payard (ETH Zürich)

Dr. Praveen Chandramathy (ETH Zürich)

Dr. Andras P. Borosy (ETH Zürich)

Dr. Francisco Nuñez-Zarur (ETH Zürich)

Dr. Marius-Christian Silaghi (ETH Zürich)

PhD students

Estefanía Díaz López (UAB)

Anna Vidal López (UAB)

Andrés Úsuga (UAB)

Wenjuan Zhang (UAB)

Andreas Müller (ETH Zürich)

Lucas Foppa (ETH Zürich)

Master Students

Alexander Polyakov (TU Wien)

Benjamin Leuthold (ETH Zürich)

Leonard Floryan (ETH Zürich)

Semester Students

Judith Mahringer (TU Wien)

Trinité Perant (UAB)

Mariona Pozo (UAB)

Agnès Montalvo (UAB)

Laura Fernández (UAB)

Vera Von Burg (ETH Zürich)

Patrick Willi (ETH Zürich)

Vera von Burg (ETH Zürich)

Lukas Grenacher (ETH Zürich)

Raphael Bissig (ETH Zürich)

Eno Paenurk (ETH Zürich)

Jan Tschopp (ETH Zürich)

Javier Heras (UAB)

Visiting PhD students

Javier Heras (UAB)

Training of Experimentalists in the field of Computational Catalysis

Viktoria Morad (ETH Zürich)

Bruno Pribanic (ETH Zürich)

Wei-Chih Liao (ETH Zürich)

Ta-Chung Ong (ETH Zürich)

Erwin Lam (ETH Zürich)