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

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:.

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:.

@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: .

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_papers. #compchem #uzh_chemistry #cp2k @UZH_Chemistry @CP2Kproject. Check it out:.

RT @UZH_Chemistry: Congratulation to Sandra @LuberGroup @UZH_Chemistry for receiving the 2024 Early Career Award in Theoretical Chemistry a….

RT @UZH_Chemistry: Congratulation to Ziwei Chai @LuberGroup @UZH_Chemistry on winning a SNSF Spark grant. 👏👏👏

Lukas has successfully defended his PhD. Congratulations!🚀🎆

Thanks to @UZH_Chemistry, @snsf_ch, @NCCR_Catalysis for the support.

A review paper on "Machine Learning Interatomic Potentials for Heterogeneous Catalysis" is published by Deqi, Rangsiman, and Sandra in .@ChemEurJ #compchem #machine_learning #uzh_chemistry. Check it out here:.

RT @UZH_Chemistry: Lukas Schreder @thel00ki and Sandra Luber @LuberGroup @UZH_chemistry present an implementation of the FDE freeze-and-tha….

RT @UZH_Chemistry: Congratulation to Sandra @LuberGroup @UZH_Chemistry and her co-authors Edward Ditler, Tomáš Zimmermann and Chandan Kumar….

Thanks to @UZH_Chemistry @CP2Kproject @snsf_ch for the support.

Ziwei and Sandra published a paper on "Grand Canonical Ensemble Approaches in CP2K for Modeling Electrochemistry at Constant Electrode Potentials" in .@jctc_papers. #compchem #uzh_chemistry #cp2k @UZH_Chemistry @CP2Kproject. check it out:.

We thank @NCCR_Catalysis @cscsch @UZH_en for the support! 😀.

Main tools used in this work: .@CP2Kproject #cp2k .@plumed_org #plumed.DeepCV (.@TensorFlow #tensorflow.

Our computational approach can successfully calculate the free energy surfaces of two competing water oxidation: oxygen evolution reaction (OER) and peroxide generation, revealing the thermodynamic evidence and efficiency of the WO3 surface. #freeenergy #chemicalreactions.