Fabrizio has received the Spark funding grant from the Swiss National Science Foundation (SNSF).
27 October 2023
Sandra has received the IAAM Scientist Medal from the International Association of Advanced Materials.
25 September 2023
Open PhD position in our group
20 September 2023
Conference picture of the 59th Symposium on Theoretical Chemistry
12 September 2023
STC 2023

Anna has received an award for her poster 'Linear optimization of molecular vibrational states' at the European Conference on Computational & Theoretical Chemistry 2023 in Thessaloniki, Greece.
31 Aug 2023
EuChems 2023 Poster Award - Anna Kelemen

Sandra has been elected to the board of trustees of the Paul Karrer Lecture.
14 Jul 2023
Yuhang has successfully defended his MSc thesis. Amazing work!
03 Jul 2023
We have a new PhD student and a PostDoc position available. We are looking forward to your application!
28 Jun 2023
The 59th Symposium on Theoretical Chemistry, co-hosted at ETH Zurich by the Richardson and Luber groups, is now open for registration! Sign up today!
13 Jun 2023
Momir has won a grant from the Dr. Helmut Legerlotz-Stiftung. Congratulations!
12 Jun 2023
Edward, Johann and Sandra published an article discussion The position operator problem in periodic calculations with an emphasis on theoretical spectroscopy
22 May 2023
Ruocheng and Sandra just published a research paper together with Giovanni from Max Planck Institute for Solid State Research on Magnetic Interactions in a [Co(II)3Er(III)(OR)4] Model Cubane through Forefront Multiconfigurational Methods in Journal of Chemical Theory and Computation.
15 May 2023
An introduction to Ruocheng's paper from Simone Ulmer, University of Zurich, titled Modeling electron dynamics in real time.
9 May 2023
Schematic diagram of the basis set truncation process

The Swiss National Supercomputing Centre has published an article on Ruocheng's, Johann's and Sandra's research on Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory. Read it here!
8 May 2023
Vibrational circular dichroism spectra of natural products by means of the nuclear velocity perturbation theory by Edward, Chandan and Sandra has been published in Spectrochim. Acta A.
22 April 2023
Edward has successfully defended his PhD thesis on Chiral Vibrational Spectroscopy with the Nuclear Velocity Perturbation Theory and the Magnetic Field Perturbation Theory. Great job 🎉
30 March 2023
Rangsiman and Sandra published their article Enabling Direct Photoelectrochemical H2 Production Using Alternative Oxidation Reactionson WO3 in Chemia.
29 March 2023
Fabrizio and Sandra published a research article together with the Tilley group and others on Solution phase treatments of Sb2Se3 heterojunction photocathodes for improved water splitting performance in Journal of Materials Chemistry A.
21 March 2023
In collaboration with the research group of Prof. Spingler at UZH, Johann and Sandra published a research article on BODIPY-Based Photothermal Agents with Excellent Phototoxic Indices for Cancer Treatment.
13 February 2023
Ruocheng, Johann and Sandra published their article Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory in Nature Communications.
9 January 2023
Karrar and Sandra published a research article on Calix[4]crowns with perfluoroalkylsulfonylcarboxamide functions: a complexation approach for heavy group 2 metal ions in Inorganic Chemistry Frontiers.
3 January 2023
Fabrizio and Sandra published a book chapter on Modeling of solid-liquid interfaces for water splitting catalysis in Elsevier Reference Collection in Chemistry, Molecular Sciences and Chemical Engineering.
14 December 2022
Sandra has been elected to the board of the Platform Chemistry of the Swiss Academy of Sciences.
14 December 2022
Ruocheng successfully defended his thesis on Tailored Approaches for Accelerating Calculations and Obtaining Highly Accurate Insight into Chemical Systems. Congrats 🎉
9 December 2022
Ruocheng Han with his PhD hat

A review On the vibrations of formic acid predicted from first principles by Anna and Sandra has been selected by the Editors as a 2022 HOT PCCP article.
1 December 2022
Rangsiman and Sandra have published DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational Space in JCIM.
29 November 2022
Anna and Sandra published a review article On the vibrations of formic acid predicted from first principles in PCCP.
17 November 2022
Eva has received an award for her poster The ΔSCF method for non-adiabatic dynamics of systems in solution presented at the 58th Symposium on Theoretical Chemistry in Heidelberg, Germany.
22 September 2022
STC 2022 Poster Award - Eva Vandaele

Johann Mattiat, a PostDoc in our group, gave a contributed talk entitled Spectroscopic simulations with real-time TDDFT – linear response and gauge dependence at the 58th Symposium on Theoretical Chemistry in Heidelberg, Germany.
22 September 2022
STC 2022 Talk by Johann Mattiat

Johann and Sandra published their work on different gauges in real-time TDDFT in JCTC.
30 August 2022
In collaboration with the group of prof. Spingler at UZH, Eva and Sandra published their research on Mesodiphenylhelianthrene in organic letters.
21 July 2022
Sandra was newly appointed as associate editor of WIRES mol. comp. sci.
14 July 2022
Congrats to Ph.D. student Anna Kelemen! She received the UZH Candoc Grant 2022.
20 June 2022
Congrats to Dr. Fabrizio Creazzo! He received the UZH Forschungskredit PostDoc Grant 2022.
20 June 2022
Rangsiman has been awarded the Best Oral Presentation for Finding Hidden Product States in Configurational Space using Machine Learning, at CMSZH retreat 2022.
20 June 2022
Award certificate

Momir, Eva, and Sandra published Spin–Orbit Couplings for Nonadiabatic Molecular Dynamics at the ΔSCF Level in JCTC.
8 June 2022
Chandan and Sandra have just published Robust ΔSCF calculations with direct energy functional minimization methods and STEP for molecules and materials in JCP. Congrats!
18 April 2022
The recent publication of Eva, Momir, and Sandra was featured in JCP and selected for the cover picture!
06 April 2022
Cover picture of JCP Vol. 156, No. 13

Edward, Tomáš, Chandan, and Sandra published the implementation of Nuclear Velocity Perturbation Theory and Magnetic Field Perturbation Theory for Vibrational Circular Dichroism spectroscopy in JCTC!
01 April 2022
Edward and Sandra published a review on Vibrational spectroscopy by means of first-principles molecular dynamics simulations.
01 March 2022
Karrar and Sandra published an article in Molecules!
22 February 2022
Eva, Momir and Sandra published their research on the non-adiabatic molecular dynamics of cyclopropanone and cyclopropanone hydrate in aqueous solution in Physical Chemistry Chemical Physics. You can read the article with Open Access!
18 February 2022
Rangsiman, Fabrizio and Sandra published an article entitled 'Machine Learning-Assisted Discovery of Hidden States in Expanded Free Energy Space' in The Journal of Physical Chemistry Letters. Read the article here to learn more about our new ML technique!
16 February 2022
Our recent review on ML for vibrational spectroscopy has been featured on a JPCA's cover! Check it out at https://pubs.acs.org/toc/jpcafh/126/6 (click here for a high resolution image).
16 February 2022
ML for vibrational spectroscopy cover

Ruocheng, Rangsiman and Sandra published a review in ML on vibrational spectroscopy in The Journal of Physical Chemistry A. Check it out here.
14 February 2022
Sandra joined the editorial board of Helvetica Chimica Acta.
11 February 2022
We have an open PhD position!
25 January 2022
Ruocheng, Eva, and Edward presented their research at the CMSZH Graduate School Retreat 2022.
06 January 2022
Johann gave a talk on Going beyond the harmonic approximation using density functional theory-based molecular dynamics at the CECAM workshop on Capturing Anharmonic Vibrational Motion in First-Principles Simulations
08 December 2021
Johann successfully defended his thesis on Spectroscopy with Real-Time Time-Dependent Density Functional Theory - Linear Response and Gauge. Congrats 🎉
30 November 2021
Johann's graduation hat

Johann and Sandra just published Recent Progress in the Simulation of Chiral Systems with Real Time Propagation Methods in Helvetica Chimica Acta.
29 October 2021
Sandra was interviewed by Dr. Maria Grazia Giuffreda from the Swiss national supercomputing center.
28 October 2021
Rangsiman, Fabrizio, and Sandra just published Closer Look at Inverse Electron Demand Diels–Alder and Nucleophilic Addition Reactions on s-Tetrazines Using Enhanced Sampling Methods in Topics in Catalysis.
25 October 2021
An article about Sandra was published in the Beobachter magazine.
22 October 2021
Eva has won a poster prize at the 2nd AttoChem Conference!
15 October 2021
Lukas and Sandra published on "Local approaches for electric dipole moments in periodic systems and their application to real-time time-dependent density functional theory" in Journal of Chemical Physics
08 October 2021
We have an open PostDoc position. Apply here!
06 October 2021
Fabrizio and Sandra published on "Water-Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface" in Chemistry-A European Journal
06 September 2021
Fabrizio and Sandra published on "Explicit Solvent Effect on (110) Ruthenium Oxide Surface" in Applied Surface Science
05 September 2021
We have an open PhD position!
03 September 2021
We moved to the brand new UZI5 building!
31 August 2021
Eine moderne Arbeitsumgebung für die Forschenden. (Bild: Luca Zanier, Rüti ZH)

Momir gave a talk entitled ∆SCF for Efficient Nonadiabatic Molecular Dynamics in Condensed Phase Systems at the International Conference on Photochemistry - 30th Edition
20 July 2021
Talk at the WP4 meeting of the NCCR catalysis
16 July 2021
Momir gave a talk at the cecamEvents workshop.
15 June 2021
Ruocheng and Sandra published in the Journal of Physical Chemistry Letters
01 June 2021
Sandra gave a talk titled Dynamic Approaches for Spectroscopy in the Condensed Phase at the CMTC Mini-Symposium Quantum Embedding Methods.
5 May 2021
Sandra was selected as recipient of the 2021 Coblentz Award, the Society's most prestigious award. Sandra is honoured as an outstanding young molecular spectroscopist.
14 June 2021
Momir gave a talk titled ΔSCF for Efficient Nonadiabatic Molecular Dynamics in Condensed Phase Systems at the Virtual International Seminar on Theoretical Advancements (VISTA)
14 April 2021
Sandra Luber was appointed as associate professor for computational chemistry at UZH.
01 April 2021
We are part of the newly founded NCCR Catalysis Project.
27 March 2021
Edward, Chandan and Sandra published in the Journal of Chemical Physics
12 March 2021
Mauro and Sandra published in Organic Letters.
11 March 2021
Mauro, Rangsiman and Sandra published in CHIMIA
01 March 2021