Momir dSCF Hybrids
Momir and Sandra publushed 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.
News
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!
Coverart CP2K
Check out the latest covert art on ACS! It is made by the Luber group and highlights CP2K’s versatile toolkit in an artistic fashion
CP2K Review
The group just published a review paper on Exploring Excited-State Electronic Structure, Spectroscopy, and Nonadiabatic Dynamics with CP2K’s Multifaceted Approach! In this review, we highlight some of our contributions to the CP2K package and show its capabilities.
Andrey dSCF
Andrey, Momir, and Sandra published an article on Bridging the Gap between Variational and Perturbational DFT-Based Methods for Calculating Excited States. Congratulations!
Tjeerd Cubane
Tjeerd and Sandra collaborated with prof.dr. G. Patzke and D. Civettini on a paper about Structure and Catalytic Properties of Homo- and Heterometallic Iron(II)-Based Di(2-pyridyl)ketone Oxoclusters in the Journal of the American Chemical Society. Congratulations!