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. Excellent work!
News
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!
Fabrizio Engineering of MoSe2 and WSe2
Fabrizio published an article on Engineering of MoSe2 and WSe2 Monolayers and Heterostructures by DFT-Molecular Dynamics Simulations. Congratulations!
Thesis Rangsiman
Rangsiman successfully defended his PhD thesis on Development of Collective Variables Using Electronic Structure and Statistical Techniques. Congratulations!
Ravi VCD
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!
Functional analytic derivation and CP2K
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!
Fabrizzio O2 MTD
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 Atomic orbital solver
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!