Principal investigator

Geoffroy Hautier

Associate Professor
Université catholique de Louvain
Institute of Condensed Matter and Nanosciences


PhD in Materials Science and Engineering, Massachusetts Institute of Technology, USA
Master in Engineering, Ecole Centrale Paris, France

Master in Materials Science and Engineering, Université Libre de Bruxelles, Belgium

Professional Experience

Postdoctoral researcher at Université catholique de Louvain under a “chargé de recherche” fellowship from the FNRS-FRS and Marie-Curie career integration grant (CIG) fellow

Postdoctoral researcher, Massachusetts Institute of Technology, USA

PhD students

Gil Van der Marken

Gil obtained his master in theoretical physics form the Université Libre de Bruxelles. He collaborated then for six months in the inter-university institute for high energies (ULB-VUB), working on the LHC experiment. He then worked for 4 years as software engineer for PSI metals, a company developing optimization software for the steel industry. Gil is currently studying Li-ion battery materials especially solid-state electrolytes using ab initio techniques.

Jan Kloppenburg

Jan received his Master from TU Berlin (Germany) in 2013. He worked there on the implementation of TD-DFT in the FHI-aims code. He was then a visiting scholar at Duke University (USA) in Volker Blum’s group. Since October 2015, he is a PhD student in our group focusing on understanding catalysis on oxides using ab initio techniques

Guillaume Brunin

Guillaume obtained his Master degree in physical engineering from the Université catholique de Louvain in 2016. He has been awarded a FNRS PhD fellowship. His PhD focuses on the computation of photovoltaic materials properties.

Yasmine Benabed

Yasmine Benabed received a Bachelor and a Master degree in chemistry at Université de Montréal (Udem, Canada). For her Ph.D., she works in co-supervision between the UdeM and UCLouvain. Her thesis focuses on using a combined experimental and theoretical approach to explore solid electrolytes in all-solid-state batteries.

Romain Claes

Romain obtained his Bachelor and Master degree in chemistry at the UCLouvain. For his master thesis, he worked on electron-phonon coupling in thermoelectric materials and TCOs (Transparent Conductive Oxides). At the moment, he is working as a PhD student on solid electrolytes in batteries.

Postdoctoral Researchers

Janine George

Janine received her Bachelor and Master from RWTH Aachen University (Germany). She completed her PhD under the supervision of Prof. Richard Dronskowski at the RWTH Aachen University (Germany). Her research during her PhD focused on molecular crystals, their intermolecular interactions and their phononic properties (thermal motion). Her current research deals with local chemical environments and their influence on solid-state properties. More information can be found on her personal website:

Maksim Markov

Maksim received his master in statistical physics from Saint-Petersburg State University (Russia) and completed his PhD at École Polytechnique (France) in 2016 under the supervision of Dr. Nathalie Vast and Dr. Jelena Sjakste. His doctoral thesis was devoted to the study of thermal transport properties of bismuth. He has done his first postdoc at University of Virginia (USA) studying thermoelectric properties of semimetals under the supervision of Prof. Mona Zebarjadi. The subject of his postdoc here at UCL is high-throughput study of defect formation in semiconductors. His research interests also include the electrical and thermal transport properties of thermoelectric materials.

Sergio Posada

Sergio obtained his Master in Theoretical Chemistry and Computational Modelling at the University Rovira & Virgili, in Tarragona (Spain). He received his PhD at the University of Barcelona under the supervision of Professor Francesc Illas. His research during the PhD focused on computational heterogeneous catalysis, developing new cost-effective materials (Transition metal carbides) to capture, sequestrate, and convert harmful greenhouse effect gases into valuable compounds. His current research concerns the study of Aqueous Lithium ion Batteries.

Tushar Ghosh

Tushar obtained a Master in Physical Chemistry from Banaras Hindu University, India. He received a Ph.D. in computational chemistry from the Indian Institute of Technology (IIT) Kanpur (India) under the supervision of prof. Nisanth N. Nair, Department of Chemistry, IIT Kanpur. His PhD research was mainly on the hydrogen evolution on Rh/alumina surfaces and overall water splitting reaction on Rh/TaON surface, employing ab initio molecular dynamics and metadynamics techniques within the framework of periodic density functional theory (DFT). He then worked as a postdoctoral researcher under the supervision of prof. Hannes Jonsson at Aalto University, Finland and University of Iceland, Iceland. During his postdoc, he worked on self-interaction corrected (SIC) density functional theory to investigate properties of magnetic nanoclusters. His current research focuses on solid state electrolytes for Li-ion batteries and crystal structure classification and prediction.

Natalya Sheremetyeva

Natalya obtained her Bachelor and Master in Physics from the Humboldt-Universität zu Berlin (Germany). She completed her Ph.D. in Physics at the Rensselaer Polytechnic Institute (USA) under the supervision of Prof. Vincent Meunier. In the course of her doctoral thesis, she studied phonon properties of geochemical and 2D materials using Density Functional Theory with the goal of explaining/interpreting (Raman) spectra obtained with experimental vibrational spectroscopies. More recently she became interested in exploiting Machine Learning techniques for Raman spectra analysis. Her current research concerns the study of 2D materials using high-throughput approaches.