Awardees
IBM Research prize winners
2023
Stefan Schmid (MSc thesis with Prof. C. Copéret, Prof. A. Aspuru-Guzik, and Prof. K. Jorner)
Machine Learning Reactivity in 4D: Including conformer ensembles in activation energy prediction
2022
Bastien Grosso (PhD thesis N. Spaldin group)
New Structures and Functionalities in Multiferroic Bismuth Ferrite - First-principles-based studies
2021
Adriano Martinelli (MSc thesis M. Robinson group)
A Computational Framework to Analyse Phenotypic Heterogeneity in Spatial Single Cell Data
2020
Jonny Proppe (PhD thesis M. Reiher group)
Computational Systems Chemistry with Rigorous Uncertainty Quantification
2019
Tobias Esswein (MSc thesis N. Spaldin group)
"Exploring Ferroelectric Quantum Criticality and Superconductivity in KTaO3"
2018
Alain Vaucher (PhD thesis M. Reiher group)
“Interactive Control of Quantum Mechanical Calculations in Chemistry”
2017
Corina Keller (MSc thesis J. Hutter group)
“Simulation of Dynamic Atomic Force Microscopy Images”
Georgios Kelesidis (MSc thesis S. E. Pratsinis group)
“Soot Structure and Size Distribution by Agglomeration and Surface Growth”
2016
Mauro del Ben (PhD thesis J. Hutter group)
“Efficient Non-Local Dynamical Electron Correlation for Condensed Matter Simulations”
Ralph Koitz (PhD thesis J. Hutter group)
“Functional Two-Dimensional Materials: A Computational Study of Complex Processes at Interfaces”
2015
Stefan Jungen (MSc thesis H.P. Lüthi and A. Togni groups)
"Theoretical investigation of electrophilic trifluoromethylation reactions using hypervalent iodine reagents"
2014
Nickolay Todoroff (PhD thesis G. Schneider group)
"Identificaltion of allosteric binding sites in silico"
2013
Carlo Weingart (MSc thesis, N. Spaldin group)
„Origin of spin canting in multiferroic perovskites“
2012
Konrad Marti (PhD thesis, M. Reiher group)
"New Electron Correlation Theories and Haptic Exploration of Molecular Systems"
2011
Thomas Weymuth, (M. Reiher group)
"Can Raman Optical Activity Discriminate Between Different Types of Protein Beta-Turns?"
Marco Schweizer, (H.C. Oettinger group)
“Simulation of Dissipative Quantum Systems”
2010
Michele Ceriotti (PhD thesis, M. Parrinello group)
"A novel framework for enhanced molecular dynamics based on the generalized Langevin equation"
2009
Sereina Riniker (MS thesis, W.F. van Gunsteren group)
"Free Energies of Binding of Benzene Derivatives to Alpha-Cyclodextrin: Sensitivity of the Free-Energy Components to Temperature and to the Restraining of Molecular Motion"
2008
Daan Gerke (PhD thesis, W.F. van Gunsteren group)
"Classical Hamiltonians in Molecular Simulation: Force-Field Development and Explicit Inclusion of Electronic Polarization and Quantum Effects"
2007
Sandra Luber (MS thesis, M. Reiher group)
"Towards the Calculation of Raman Optical Activity Spectra of Large Molecules"