Ziwei Stable
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!
News
Sparkhub gold
Our group has received the SPARKHub Gold Certification from the UZH Department of Chemistry!
Anna Thesis
Anna Kelemen has successfully defended her thesis On the Theory of Predicting Vibrational Spectra and the Optimization of Vibrational Wave Functions . Congratulations!
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.
Coco physics-informed
Coco and Sandra have published their work on Physics-Informed and Equivariant Machine Learning for Molecular Dipole Moment Prediction. Congratulations!
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.
Deqi Atomic Scale
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 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!