Arianit has succesfully defended his master thesis on “A Multi-Scale Ab-Initio Framework for Transient Vibrational Spectroscopy of Ultrafast Photophysics in
HBT”. Congratulations!
On top of that, he will be follow up his research with a PhD position in our group. We’re looking forward to the continued collaboration!
Sandra Luber has been awarded the EuChemS Walter Thiel Award, granted by the EuChemS Division of Computational and Theoretical Chemistry.
Fabrizio won the Holcim-Stiftung grant from the Holcim Stiftung zur Förderung der wissenschaftlichen Fortbildung Swiss foundation!
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
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, Momir, and Sandra published an article on Bridging the Gap between Variational and Perturbational DFT-Based Methods for Calculating Excited States. Congratulations!
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!
Fabrizio published an article on Engineering of MoSe2 and WSe2 Monolayers and Heterostructures by DFT-Molecular Dynamics Simulations. Congratulations!
Rangsiman successfully defended his PhD thesis on Development of Collective Variables Using Electronic Structure and Statistical Techniques. Congratulations!
Ravi and Sandra published a paper on Calculation of Vibrational Circular Dichroism Spectra Employing Nuclear Velocity Perturbation or Magnetic Field Perturbation Theory Using an Atomic-Orbital-Based Linear Response Approach. Congratulations!
Ziwei and Sandra published a paper on Functional Analytic Derivation and CP2K Implementation of the SCCS Model Based on the Solvent-aware Interface in Computer Physics Communications. Congratulations!
Fabrizio and Sandra collaborated with prof.dr. K. Sivula on a paper about DFT-Metadynamics Insights on the Origin of the Oxygen Evolution Kinetics at the (100)-WSe2 Surface in iScience.
Ravi and Sandra published a paper on Electric Dipole Polarizability Calculation for Periodic and Non-Periodic Systems using Atomic-Orbitals-based Linear Response Theory. Congratulations!
Kota and Sandra published a paper on Development of Real-Time TDDFT Program with k-Point Sampling and DFT + U in a Gaussian and Plane Waves Framework in JCTC. Congratulations!
Ziwei has received the Spark funding grant from the Swiss National Science Foundation (SNSF).