Publications

More details are available at the following links:

Google Scholar

ORCID

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For a quick summary, refer to the list below:

• Towards a robust approach to infer causality in molecular systems satisfying detailed balance

  arXiv 2025; https://doi.org/10.48550/arXiv.2502.19384

• Turning on the Light: Polymorphism-Induced Photoluminescence in Cysteine Crystals

  arXiv 2025; https://doi.org/10.48550/arXiv.2502.14826

• Context-Adaptive Nanotopology in Peptide Crystals

  ChemRxiv 2025; https://doi.org/10.26434/chemrxiv-2024-0h3km-v2

• Non-adiabatic couplings in surface hopping with tight binding density functional theory: The case of molecular motors

  JCTC 2024; https://doi.org/10.1021/acs.jctc.4c01263

• Aqueous solution chemistry in silico and the role of data-driven approaches

  Chem. Phys. Rev. 2024; https://doi.org/10.1063/5.0207567

• Exploring the mechanisms behind non-aromatic fluorescence with the density functional tight binding method

  JCTC 2024; https://doi.org/10.1021/acs.jctc.4c00125

• Development of a computational toolbox to analyse first-passage times and diffusion coefficients in heterogeneous soft-matter systems

  Master’s Thesis, 2022; https://hdl.handle.net/20.500.11767/130791

• Method for direct analytic solution of the nonlinear Langevin equation using multiple timescale analysis: Mean-square displacement

  Phys. Rev. E. 2022; https://doi.org/10.1103/PhysRevE.106.024203