Štěpán Marek

Postdoctoral Researcher

My broad focus is ab-initio electronic structure and dynamics calculations. In my PhD I investigated the conductance of molecular junctions, right now I am working on methods to describe exciton dynamics in 2D materials.

Publications

Also available at Google Scholar or ORCID

• Helical Orbitals in Electrical Uni-directional Molecular Motors
  arXiv 2510.15181 DOI:10.48550/arXiv.2510.15181
• The CP2K Program Package Made Simple
  J. Phys. Chem. B 130 (2026), 1237-1310, DOI:10.1021/acs.jpcb.5c05851
• Linear and Nonlinear Optical Properties of Molecules from Real-Time Propagation Based on the Bethe-Salpeter Equation
  J. Chem. Theory Comput. 21 (2025), 9814-9822, DOI:10.1021/acs.jctc.5c01246
• Unconventional Electromechanical Response in Ferrocene-Assisted Gold Atomic Chain
  Nano Lett. 25 (2025), 13511-13518, DOI:10.1021/acs.nanolett.5c02915
• An electrical molecular motor driven by angular momentum transfer
  arXiv 2503.05351, DOI:10.48550/arXiv.2503.05351
• Electronic Structure Effects in Molecular Junctions
  PhD thesis (Univerzita Karlova, Matematicko-fyzikální fakulta, 2024)
• Widening of the Fundamental Gap in Cluster GW for Metal-Molecular Interfaces
  Phys. Chem. Chem. Phys. 26 (2024), 2127-2133, DOI:10.1039/D3CP04082H
• Resonant transport in a highly conducting single molecular junction via metal–metal covalent bond
  Nanoscale 15 (2023), 12995-13008, DOI:10.1039/d3nr02585c

CV