Luber Group

Congratulations! The review paper "Machine Learning Interatomic Potentials for Heterogeneous Catalysis" by Deqi, Rangsiman, and Sandra has ranked within the top 10% of most-viewed papers published by @ChemEurJ in 2024 doi.org/10.1002/chem.2…

Anna and Sandra just published a paper on "Compact Vibrational Wave Functions via Linear Optimization" at International Journal of Quantum Chemistry @WileyCTChem @UZH_en @UZH_chemistry check it out: onlinelibrary.wiley.com/doi/10.1002/qu…

Deqi, Fabrizio and Sandra have published a paper in @InorgChem about "Secondary Coordination Sphere Effects in Macrocycle-Embedded Mononuclear Ru(bda) Water Oxidation Catalysts" @UZH_en Check it out: pubs.acs.org/doi/full/10.10…

Momir and Sandra published a paper in @jctc_papers about "Origin of the Singlet Excited Electronic Energy Shifts in ΔSCF with Fractional Occupation Numbers and Hybrid Density Functional" @snsf_ch @UZH_en Check it out: pubs.acs.org/doi/10.1021/ac…

Momir has received the Spark funding grant from the Swiss National Science Foundation @snsf_ch

Ziwei and Sandra published a paper in @jctc_papers about "Anisotropic Interface Continuum Solvation Model and the Finite-Element Anisotropic Poisson Solver" @snsf_ch @UZH_en check it here pubs.acs.org/doi/10.1021/ac…

Luis and Sandra published a paper in @JPhysChem A about "Spin-Flip TDDFT within the Sternheimer Formulation: A Gaussian and Plane Wave Implementation" @UZH_en Check it here: pubs.acs.org/doi/10.1021/ac…

Fabrizio, Deqi, and Sandra published a paper with Pokrant group in @ChemElectroChem about the "Hydrothermally Synthesized BiVO4: The Role of KCl as Additive for Improved Photoelectrochemical and Photocatalytic Oxygen Evolution Activity" @snsf_ch @UZH_en Check it here:

Congratulations to Arianit on the successful defense of his Master's thesis.

Big congratulations to Sandra Luber (@UZH_en ) 🎉 She’s been awarded the @EuChemS Walter Thiel Award for her outstanding work in computational chemistry chemistryviews.org/euchems-walter…

Congratulations to @FabrizioCreazzo for receiving the Holcim-Stiftung Grant by Holcim Stiftung zur Förderung der wissenschaftlichen Fortbildung. @LuberGroup@UZH_Chemistry

We also thank the @UZH_en for support #cp2k.

Excited to share that our review "Exploring Excited-State Electronic Structure, Spectroscopy, and Nonadiabatic Dynamics with CP2K’s Multifaceted Approach" made the cover in @JPhysChem A Many thanks to the team and @ACSPublications #MyACSCover check it: doi.org/10.1021/acs.jp…

Andrey, Momir, and Sandra published a paper in @jctc_papers about the "Bridging the Gap between Variational and Perturbational DFT-Based Methods for Calculating Excited States" @snsf_ch @UZH_en Check it here: pubs.acs.org/doi/full/10.10…

Thanks to @snsf_ch Spark grant, @NCCR_Catalysis and @UZH_chemistry for the support.

@FabrizioCreazzo published a paper in @ACS_AMI about the "Engineering of MoSe2 and WSe2 Monolayers and Heterostructures by DFT-Molecular Dynamics Simulations" @snsf_ch Spark grant @NCCR_Catalysis @UZH_en check it here: pubs.acs.org/doi/10.1021/ac…

Rangsiman has successfully defended his PhD. Congratulations!🚀🏂🏊🏃‍♂️

Ziwei & Sandra published a paper on Comp. Phys. Comm. about "Functional analytic derivation and CP2K implementation of the SCCS model based on the solvent-aware interface." @UZH_Chemistry Check it here: doi.org/10.1016/j.cpc.…

Ravi & Sandra published a paper in @HelvChimActa on "Electric Dipole Polarizability Calculation for Periodic and Non-Periodic Systems using Atomic-Orbitals-based Linear Response Theory." @UZH_Chemistry check it here: onlinelibrary.wiley.com/doi/10.1002/hl…

@snsf_ch @NCCR_Catalysis @UZH_ch Thanks to Prof. K. Sivula from EPFL for co-authoring.

Thanks to @snsf_ch , @NCCR_Catalysis and @UZH_ch for the support.

Fabrizio Creazzo @FabrizioCreazzo and Sandra Luber @UZH_chemistry published a paper about DFT-Metadynamics Insights on the Origin of the Oxygen Evolution Kinetics at the (100)-WSe2 Surface on iScience @iScience_CP. @NCCR_Catalysis @UZH_ch check it here: cell.com/iscience/fullt…