Dr. A. Comas-Vives did his PhD in Theoretical and Computational Chemistry at the Autonomous University of Barcelona under the supervision of Profs. A. Lledós and Gregori Ujaque (2004-2009). For his work in the field of computational homogeneous catalysis, he received the Extraordinary Award of doctorate (2009). From 2010 to 2012, 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) and started working in the field of surface chemistry and heterogeneous catalysis under the supervision of Prof. C. Copéret. In 2014, he started his independent carrier via an SNF Ambizione fellowship and started developing his own research line at ETH Zürich. In September 2018, he joined the Autonomous University of Barcelona as Ramon y Cajal Researcher. His main research interests are focused on using and developing theoretical approaches to understand heterogeneous catalysts. In particular, he uses DFT calculations, ab initio molecular dynamics, microkinetic modelling and machine learning approaches to simulate CO2/CO conversion processes to fuels catalyzed by oxide-supported metal nanoparticles. He is also interested in the upgrade of hydrocarbons catalyzed by single-site catalysts supported on oxides.

Current members

PhD students:

Estefania Díaz López (Universitat Autònoma de Barcelona)
Andreas Mueller (ETH Zürich) in co-supervision with Prof. C. Copéret

Former members

Post-doctoral Fellows:

Dr. Praveen Chandramathy
Dr. Andras P. Borosy
Dr. Francisco Nuñez-Zarur
Dr. Marius-Christian Silaghi

PhD students:

Lucas Foppa, now post-doctoral fellow at the Fritz-Haber Institute PhD title: Small Molecule Activations on metal nanoparticle catalysts: Mechanisms and Active sites from First principles (November 2018)

Master Students:

Benjamin Leuthold (September 2018) Structure and Reactivity of the Pt2Ga System for Propane Dehydrogenation
Leonard Floryan (March 2016) Ethylene Polymerization on Cr(III)/SiO2 catalysts using periodic amorphous models.

Semester Students:

Laura Fernandez (Universitat Autònoma de Barcelona)
Patrick Willi
Vera von Burg
Lukas Grenacher
Raphael Bissig
Eno Paenurk
Jan Tschopp

Visiting PhD students:

Javier Heras Domingo

Training of Experimentalists in the field of Computational Catalysis:

Viktoria Morad
Bruno Pribanic
Wei-Chih Liao
Ta-Chung Ong
Erwin Lam