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June 2023

We are a research group at the Department of Chemistry at the University of Zurich in Switzerland, specializing in theory and modelling at the interface of chemistry, biology, physics, and materials science. Our focus is on forefront methods derived from quantum mechanics and challenging applications.

Teamleader

Professor

Sandra Luber

Professor for computational chemistry, University of Zurich (Switzerland)

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Team members

Postdoc

Ziwei Chai

Research Interest: Hubbard-corrected DFT (DFT+U) and method implementation

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Postdoc

Ke Chen

Research Interest: Machine learning applications in chemistry and materials, the development of physics-inspired machine learning methods

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Postdoc

Fabrizio Creazzo

Research Interest: Oxygen evolution reaction (OER) on metal oxide surface and DFT-MD

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Postdoc

Kota Hanasaki

Research Interest: RT-TDDFT and nonadiabatic dynamics

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Postdoc

Konstantin Komarov

Research Interest: High-performance strategy investigation and quantum theory development

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Postdoc

Ravi Kumar

Research Interest: Density Functional Perturbation Theory, Maximally localized Wannier functions, Atomic orbital-based response theory

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Postdoc

Momir Malis

Research Interest: Nonadiabatic molecular dynamics, surface hopping, and method implementation

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Postdoc

Johann Mattiat

Research Interest: RT-TDDFT, Raman spectra calculation, and method implementation

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Postdoc

Luis Ignacio Hernandez Segura

Research Interest: (SF)TDDFT, excited states, spectroscopy, DFT

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PhD Student

Tjeerd de Jong

Research Interest: Excited state dynamics, vibronic coupling, catalysis & reactivity

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PhD Student

Rahul Raj K

Research Interest: Method Development, external fields

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PhD Student

Anna Kelemen

Research Interest: Highly accurate vibrational spectroscopy

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PhD Student

Rangsiman Ketkaew

Research Interest: Enhanced sampling, machine learning, graph theory, catalysis, electron transfer, and method implementation

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PhD Student

Lukas Schreder

Research Interest: Maximally localized Wannier functions, Real-Time propagation, and method implementation

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PhD Student

Andrey Sinyavskiy

Research Interest: Excited states and method implementation

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PhD Student

Deqi Tang

Research Interest: Oxygen evolution reaction (OER) on metal oxide surface and DFT-MD

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MSc Student

Arianit Avdyli

Research Interest: TDDFT, Excited state dynamics, Spectroscopy

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Alumni

Eva Vandaele – PhD Student (2024)
Yannick Schubert – PhD Student (2023)
Yuhang Liu – MSc Student (2023)
Edward Ditler – PhD Student (2023)
Ruocheng Han – PhD Student (2022)
Véronique Floré (KU Leuven, Belgium) – Intern (2022)
Chandan Kumar – PostDoc (2022)
Deepak Ojha – PostDoc (2021)
Ilia Sivkov – PostDoc (2021)
Mauro Schilling – PhD Student (2020), Postdoc (2020)
Federico Mellini – Master Student (2020)
Mauricio Rodríguez-Mayorga – PostDoc (2019)
Karrar Al-Ameed – PostDoc (2019)
Tomáš Zimmermann – PostDoc (2019)
Katharina Rempfer – PhD Student (2019)
Rahele Rostamian – Guest Researcher (2019)
Michael Böhler – Master Student (2017)
Alejandro Diaz Marquez – Graduate Student (2017)