TRAVIS—A free analyzer for trajectories from molecular simulation

• Hexacoordinate Actinide(IV) Compounds: Benchmark Complexes for Magnetism and Electronic Structure Analysis

  2026 Journal of the American Chemical Society article Chemistry Radioactive element chemistry and processing Open access

  0

  citations
• Improved ab initio molecular dynamics–based vibrational spectroscopy for indirect hard modeling for bulk-phase vibrational spectroscopy using vibrational scaling and sampling diagnostics

  2026 The Journal of Chemical Physics article Physics and Astronomy Spectroscopy and Quantum Chemical Studies

  1

  citations
• Simulation of Raman-Spectra of water using machine learning potentials

  2025 Chemical Physics article Materials Science Machine Learning in Materials Science Open access

  1

  citations
• Understanding the infrared spectrum of the protic ionic liquid [DEMA][TfO] by atomistic simulations

  2024 Physical Chemistry Chemical Physics article Chemical Engineering Ionic liquids properties and applications Open access

  8

  citations
• Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations

  2023 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access

  58

  citations
• Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations

  2023 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

  1

  citations
• Completely Computational Model Setup for Spectroscopic Techniques: The Ab Initio Molecular Dynamics Indirect Hard Modeling Approach

  2022 The Journal of Physical Chemistry A article Chemistry Spectroscopy and Chemometric Analyses

  8

  citations
• Completely computational model setup for spectroscopic techniques: the ab initio molecular dynamics indirect hard modeling (AIMD-IHM) approach

  2022 ChemRxiv preprint Chemistry Spectroscopy and Chemometric Analyses Open access

  0

  citations

8 results