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Luber Group @LuberGroup
Joined April 2021
  • Tweets 186
  • Following 126
  • Followers 453
26 Photos and videos
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.2024011…

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...

chemistry-europe.onlinelibrary.wiley.com
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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/…

Compact Vibrational Wave Functions via Linear Optimization

Compact representation of vibrational wave functions in an optimized Gaussian basis.

onlinelibrary.wiley.com
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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/10.102…

Secondary Coordination Sphere Effects in Macrocycle-Embedded Mononuclear Ru(bda) Water Oxidation...

Integration of Ru(bda) [bda = (2,2’-bipyridine)-6,6’-dicarboxylate] water oxidation catalysts together with dibenzofuran, dibenzothiophene, or carbazole heterocycles within macrocycles 1-3 affords...

pubs.acs.org
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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/acs…

Origin of the Singlet Excited Electronic Energy Shifts in ΔSCF with Fractional Occupation Numbers...

Singlet excited electronic states can be directly constructed with the ΔSCF method using a single electronic density by applying fractional occupation numbers. While the advantages and disadvantages...

pubs.acs.org
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Momir has received the Spark funding grant from the Swiss National Science Foundation @snsf_ch
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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/acs…

Anisotropic Interface Continuum Solvation Model and the Finite-Element Anisotropic Poisson Solver

We propose an anisotropic interfacial continuum solvation (AICS) model to simulate the distinct in-plane and out-of-plane dielectric constants of liquids near solid–liquid interfaces and their...

pubs.acs.org
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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/acs…

Spin-Flip TDDFT within the Sternheimer Formulation: A Gaussian and Plane Wave Implementation

We report the first implementation of spin-flip time-dependent density functional theory (SF-TDDFT) within the Tamm-Dancoff approximation in the Sternheimer formulation including the use of the...

pubs.acs.org
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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:
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Congratulations to Arianit on the successful defense of his Master's thesis.
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Luber Group retweeted
ChemistryViews@ChemistryViews
16 Sep 2025
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-w…

EuChemS Walter Thiel Award for Sandra Luber - ChemistryViews

Sandra Luber, University of Zurich, Switzerland, honored for outstanding contributions to computational chemistry

chemistryviews.org
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Congratulations to @FabrizioCreazzo for receiving the Holcim-Stiftung Grant by Holcim Stiftung zur Förderung der wissenschaftlichen Fortbildung. @LuberGroup@UZH_Chemistry
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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.jpca.5c0…
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We also thank the @UZH_en for support #cp2k.
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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/10.102…

Bridging the Gap between Variational and Perturbational DFT-Based Methods for Calculating Excited...

A thorough investigation of the delta self-consistent field (ΔSCF) method within the restricted-open Kohn–Sham (ROKS) formalism has been carried out. The ROKS-based ΔSCF targets unmixed singlet...

pubs.acs.org
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Replying to @FabrizioCreazzo
@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/acs…

Engineering of MoSe2 and WSe2 Monolayers and Heterostructures by DFT-Molecular Dynamics Simulations

Herein, comprehensive modeling and investigation of bulk, monolayers, and heterostructures of 2D transition metal dichalcogenides (TMDs) MoSe2 and WSe2 have been provided by state-of-the-art spin-p...

pubs.acs.org
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Thanks to @snsf_ch Spark grant, @NCCR_Catalysis and @UZH_chemistry for the support.
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Rangsiman has successfully defended his PhD. Congratulations!🚀🏂🏊🏃‍♂️
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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.2025.1…
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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/…

Electric Dipole Polarizability Calculation for Periodic and Non‐Periodic Systems using Atomic‐Orb...

We present electric dipole polarizability calculations employing atomic-orbitals based linear response theory within the Kohn-Sham Density Functional Theory (KS-DFT) framework, considering both...

onlinelibrary.wiley.com
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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/fulltext/S…

DFT-metadynamics insights on the origin of the oxygen evolution kinetics at the (100)-WSe2 surface

Catalysis; Electrochemistry; Computational chemistry

cell.com
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Thanks to @snsf_ch , @NCCR_Catalysis and @UZH_ch for the support.
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Thanks to Prof. K. Sivula from EPFL for co-authoring.
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