Anna Thesis
Anna Kelemen has successfully defended her thesis On the Theory of Predicting Vibrational Spectra and the Optimization of Vibrational Wave Functions . Congratulations!
News
Enzyme Ru-Bda
The collaboration of Deqi and Sandra with Frank Würthner resulted in a publication on Enzyme-Like Synthetic Cleft for Light-Driven Water-Oxidation Catalysis Via an Oxide Relay Pathway in Angew. Chem.
Top Viewed MLIP for Het Cat
The work of Deqi, Rangsiman, and Sandra on Machine Learning Interatomic Potentials for Heterogeneous Catalysis has been recognized as a top viewed article.
Anna Vibrational WFNs
Anna and Sandra just published a paper on Compact Vibrational Wave Functions via Linear Optimization.
Momir dSCF Hybrids
Momir and Sandra published their work on Origin of the Singlet Excited Electronic Energy Shifts in ΔSCF with Fractional Occupation Numbers and Hybrid Density Functionals in the Journal of Chemical Theory and Computation.
Deqi Fabrizio Coordination sphere
Deqi, Fabrizio, and Sandra published together with Frank Würthner and co-workers on Secondary Coordination Sphere Effects in Macrocycle-Embedded Mononuclear Ru(bda) Water Oxidation Catalysts.
Sandra Key Note
Sandra delivered the keynote speech at the research gala Sparkling Research
Arianit PhD
After a well deserved break, Arianit is back with us for a PhD position. We’re looking forward to the continued collaboration!
Spark Momir
Momir has received the Spark funding grant from the Swiss National Science Foundation (SNSF).
Ziwei Continuum Solv Solver
Ziwei and Sandra have published a paper on Anisotropic Interface Continuum Solvation Model and the Finite-Element Anisotropic Poisson Solver in JCTC. Congratulations!
Nacho SF-TDDFT
Luis Ignacio and Sandra published a paper on Spin-Flip TDDFT within the Sternheimer Formulation: A Gaussian and Plane Wave Implementation in the Journal of Physical Chemistry A. Congratulations!
Fabrizzio Deqi Hydrothermally
Fabrizzio, Deqi, and Sandra collaborated with prof. dr. S. Pokrant to publish Hydrothermally Synthesized BiVO4: The Role of KCl as Additive for Improved Photoelectrochemical and Photocatalytic Oxygen Evolution Reactivity. Congratulations!
Arianit Defense
Arianit has succesfully defended his master thesis on “A Multi-Scale Ab-Initio Framework for Transient Vibrational Spectroscopy of Ultrafast Photophysics in
HBT”. Congratulations!
EuChemS Walter Thiel
Sandra Luber has been awarded the EuChemS Walter Thiel Award, granted by the EuChemS Division of Computational and Theoretical Chemistry.
Fabrizio Holcim-Stiftung
Fabrizio won the Holcim-Stiftung grant from the Holcim Stiftung zur Förderung der wissenschaftlichen Fortbildung Swiss foundation!