Tjeerd has won the runner up to the best poster price for the computational chemistry session at the SCS Fall Meeting with his poster Pushing ΔSCF to new frontiers: Spin-orbit coupling in gas and extended condensed phase systems
Ziwei and Sandra have published their work on Stable, Fast, and Accurate Kohn–Sham Matrix Reconstruction in Gaussian Basis for Open-Shell Molecular and Condensed-Phase Systems via Density Matrix Penalization in JCTC. Congratulations!
Our group has received the SPARKHub Gold Certification from the UZH Department of Chemistry!
Anna Kelemen has successfully defended her thesis On the Theory of Predicting Vibrational Spectra and the Optimization of Vibrational Wave Functions . Congratulations!
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.
Coco and Sandra have published their work on Physics-Informed and Equivariant Machine Learning for Molecular Dipole Moment Prediction. Congratulations!
The work of Deqi, Rangsiman, and Sandra on Machine Learning Interatomic Potentials for Heterogeneous Catalysis has been recognized as a top viewed article.
Anna and Sandra just published a paper on Compact Vibrational Wave Functions via Linear Optimization.
Deqi, Fabrizzio and Sandra have successfully collaborated with the group of Simone Pokrant, resulting in a publication on Atomic-Scale Characterization of Interfacial Water on LaTiO2N(100) Surface. Congratulations!
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, 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 delivered the keynote speech at the research gala Sparkling Research
After a well deserved break, Arianit is back with us for a PhD position. We’re looking forward to the continued collaboration!
Momir has received the Spark funding grant from the Swiss National Science Foundation (SNSF).
Ziwei and Sandra have published a paper on Anisotropic Interface Continuum Solvation Model and the Finite-Element Anisotropic Poisson Solver in JCTC. Congratulations!