University of Bremen - Dr. Felix Zeller

60 University of Bremen - Dr. Felix Zeller https://www.uni-bremen.de/en/neudecker-group/group-members/alumni/dr-felix-zeller PhD student en University of Bremen Wed, 22 Apr 2026 14:17:22 +0200 Wed, 22 Apr 2026 14:17:22 +0200 University of Bremen content-339895 Thu, 05 Mar 2026 23:57:38 +0100 Alumnus https://www.uni-bremen.de/en/neudecker-group/group-members/alumni/dr-felix-zeller#c339895 Felix successfully defended his thesis in December 2025. Project A variety of methods can be used to deform molecules. An example is the application of hydrostatic pressure, which compresses the electron density and the nuclear scaffold of a molecule. This project focuses on the computational modeling of these processes, starting from established methods like&nbsp;<a href="https://aip.scitation.org/doi/10.1063/5.0024671" title="Opens external link in new window" target="_blank">X-HCFF</a> and <a href="https://pubs.acs.org/doi/10.1021/acs.jctc.0c01212" title="Opens external link in new window" target="_blank">GOSTSHYP</a>. Algorithmic advances will accelerate such calculations and improve the SCF convergence. Newly developed methods will allow the reproduction and optimization of experimental results in high-pressure chemistry. Publications <ol><li>S. Kumar, F. Zeller, T. Stauch, "<a href="https://pubs.acs.org/doi/10.1021/acs.jpclett.1c02641" title="Öffnet externen Link zur Publikation in neuem Fenster" target="_blank">A Two-Step Baromechanical Cycle for Repeated Activation and Deactivation of Mechanophores</a>",&nbsp;J. Phys. Chem. Lett.&nbsp;2021,&nbsp;12, 9740-9474.</li><li>C.-M. Hsieh, B. Grabbet, F. Zeller, S. Benter, T. Scheele, N. Sieroka, T. Neudecker, "<a href="http:// https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cphc.202200414" title="Öffnet externen Link in neuem Fenster" target="_blank">Can a Finite Chain of Hydrogen Cyanide Molecules Model a Crystal?</a>",&nbsp; ChemPhysChem&nbsp;2022, 23, e202200414.</li><li>F. Zeller, E. Berquist, E. Epifanovsky, T. Neudecker, "<a href="https://doi.org/10.1063/5.0124067" title="Öffnet externen Link in neuem Fenster" target="_blank">An efficient implementation of the GOSTSHYP pressure model by applying shell-bounding gaussian 1-electron-3-center integral screening</a>" J. Chem. Phys. 2022, 157, 184802.</li><li>K. Chordiya, V. Despré, B. Nagyillés, F. Zeller, Z. Diveki, A. I. Kuleff, M. U. Kahaly, "<a class="externalLink" href="https://arxiv.org/abs/2203.02698" title="Öffnet externen Link in neuem Fenster" target="_blank">Photo-ionization Initiated Differential Ultrafast Charge Migration: Impact of Molecular Symmetries and Tautomeric Forms"</a>,arXiv preprint&nbsp; 2022, arXiv:2203.02698</li><li>S. Kumar, R. Weiß, F. Zeller, T. Neudecker, “<a class="externalLink" href="https://pubs.acs.org/doi/full/10.1021/acsomega.2c05664" title="Opens external link in new window" target="_blank">Trapping the Transition State in a [2,3]- Sigmatropic Rearrangement by Applying Pressure</a>”,&nbsp;ACS Omega&nbsp;2022, 7, 45208-45214.</li><li>F. Zeller, C.-M. Hsieh, W. Dononelli, T. Neudecker, “Computational High-Pressure Chemistry: <a class="externalLink" href="https://wires.onlinelibrary.wiley.com/doi/epdf/10.1002/wcms.1708" title="Öffnet externen Link in neuem Fenster" target="_blank">Ab Initio Simulations of Atoms, Molecules and Extended Materials in the Gigapascal Regime</a>”,&nbsp;WIREs Comput. Mol. Sci.&nbsp;2024,&nbsp;14, e1708</li><li>R. Weiß, F. Zeller, T. Neudecker, “<a class="externalLink" href="https://doi.org/10.1063/5.0189887" title="Opens external link in new window" target="_blank">Calculating High-Pressure Vibrational Frequencies Analytically with the Extended Hydrostatic Compression Force Field Approach</a>”,&nbsp;J. Chem. Phys.&nbsp;2024,&nbsp;160, 084101</li><li>P. Pracht, S. Grimme, C. Bannwarth, F. Bohle, S. Ehlert, G. Feldmann, J. Gorges, M. Müller, T. Neudecker, C. Plett, S. Spicher, P. Steinbach, P. A. Wesołowski, F. Zeller, “<a class="externalLink" href="https://doi.org/10.1063/5.0197592" title="Opens external link in new window" target="_blank">CREST - A program for the exploration of low-energy molecular space</a>”,&nbsp;J. Chem. Phys.&nbsp;2024,&nbsp;160, 114110</li><li>J. Bentrup, R. Weiß, F. Zeller, T. Neudecker, “<a href="https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70024" title="Öffnet externen Link in neuem Fenster" target="_blank">Achieving Pressure Consistency in Mechanochemical Simulations of Chemical Reactions Under Pressure</a>”, J. Comput. Chem. 2025, 46, e70024</li><li>A. Pausch, F. Zeller, T. Neudecker, “<a href="https://pubs.acs.org/doi/10.1021/acs.jctc.4c01502" title="Öffnet externen Link in neuem Fenster" target="_blank">An Integral-Direct GOSTSHYP Algorithm for the Computation of High Pressure Effects on Molecular and Electronic Structure"</a>, J. Chem. Theory&nbsp;Comput. 2025, 25, 747–761</li><li>F. Zeller, P. Pracht,&nbsp;T. Neudecker, “<a class="externalLink" href="https://pubs.acs.org/doi/10.1021/acs.jpca.4c08065" title="Opens external link in new window" target="_blank">Using Conformational Sampling to Model Spectral and Structural Changes of Molecules at Elevated Pressures</a>”, J. Phys. Chem. A&nbsp;2025,&nbsp;129,&nbsp;2108-2116</li><li>N. Kißing, F. Zeller, T. Neudecker, “<a class="externalLink" href="https://doi.org/10.26434/chemrxiv-2025-c0ds1" target="_blank">Enhancing Molecular High-Pressure Simulations by Implicit Solvation</a>”, ChemRxiv.&nbsp;2025, DOI: 10.26434/chemrxiv-2025-c0ds1</li><li>J. Eeckhoudt, A. Dellwisch,&nbsp;A. Plump, F. Zeller,&nbsp;T. Neudecker,&nbsp;F. De Proft, M. Alonso,&nbsp;“<a class="externalLink" href="https://doi.org/10.1039/D5SC07920A" target="_blank">How to Evaluate Aromaticity under Pressure? Benzene as a Benchmark System</a>”, Chem. Sci.&nbsp;2026, DOI: 10.1039/D5SC07920A</li></ol> Content