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Luber Group

@LuberGroup

Official student-run twitter for the Sandra Luber research group.
Theoretical and Computational Chemistry.
Department of Chemistry, University of Zurich.
Zurich, Switzerland lubergroup.ch Joined April 2021
126 Following 449 Followers 186 Posts

Latest posts 5

Luber Group @LuberGroup
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…
chemistry-europe.onlinelibrary.wiley.com Machine Learning Interatomic Potentials for Heterogeneous Catalysis This review highlights the recent application of machine learning interatomic potentials (MLIPs) techniques in the atomistic modeling of heterogeneous catalytic systems. A summary and best practices...
0 replies 4 reposts 9 likes 1.7K views View on X
Luber Group @LuberGroup
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…
onlinelibrary.wiley.com Compact Vibrational Wave Functions via Linear Optimization Compact representation of vibrational wave functions in an optimized Gaussian basis.
Luber Group @LuberGroup
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…
pubs.acs.org Secondary Coordination Sphere Effects in Macrocycle-Embedded Mononuclear Ru(bda) Water Oxidation... Abstract. Integration of Ru­(bda) [bda = (2,2’-bipyridine)-6,6’-dicarboxylate] water oxidation catalysts together with dibenzofuran, dibenzothiophene, or c
Luber Group @LuberGroup
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…
pubs.acs.org Origin of the Singlet Excited Electronic Energy Shifts in ΔSCF with Fractional Occupation Numbers... Abstract. Singlet excited electronic states can be directly constructed with the ΔSCF method using a single electronic density by applying fractional occup