60 https://www.uni-bremen.de/ag-neudecker/team/alumni/dr-felix-zeller PhD student de Universität Bremen Fri, 17 Jul 2026 13:45:29 +0200 Fri, 17 Jul 2026 13:45:29 +0200 Universität Bremen content-339892 Tue, 09 Jun 2026 13:16:16 +0200 https://www.uni-bremen.de/ag-neudecker/team/alumni/dr-felix-zeller#c339892 <p>Erfolgreiche Verteidigung der <a class="externalLink" href="https://doi.org/10.26092/elib/5454" target="_blank">Doktorarbeit</a> im Dezember 2025.</p> <p><strong>Projekt</strong></p> <p>Moleküle können auf verschiedene Art und Weise deformiert werden. Hierzu zählt u.a. hydrostatischer Druck, der sich dazu eignet, die Elektronendichte sowie das Kerngerüst eines Moleküls zu komprimieren. Das Projekt zielt darauf ab, neue quantenchemische Methoden zur Simulation von Molekülen unter Druck zu entwickeln, ausgehend von den etablierten Methoden <a class="externalLink" href="https://aip.scitation.org/doi/10.1063/5.0024671" title="Öffnet externen Link in neuem Fenster" target="_blank">X-HCFF</a> und <a class="externalLink" href="https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c01212" title="Öffnet externen Link in neuem Fenster" target="_blank">GOSTSHYP</a>. Im Vordergrund stehen zunächst algorithmische Weiterentwicklungen zur Beschleunigung der Rechnungen und zur Verbesserung der SCF-Konvergenz. Neu entwickelte Methoden sollen die Reproduktion und Optimierung experimenteller Ergebnisse in der Hochdruckchemie ermöglichen.</p> <p><strong>Publikationen</strong></p> <ol><li data-list-item-id="e599ec7200f4e3eabd385f5757e7b970d">S. Kumar, <strong>F. Zeller</strong>, 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>",<i> J. Phys. Chem. Lett. </i><strong>2021</strong>, <i>12</i>, 9740-9474.</li><li data-list-item-id="e1b90a4da8a73ca0a0f9a5aa20f1e53e3">C.-M. Hsieh, B. Grabbet, <strong>F. Zeller</strong>, S. Benter, T. Scheele, N. Sieroka, T. Neudecker, "<a class="externalLink" 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>",  <i>ChemPhysChem</i><strong> 2022</strong>, <i>23</i>, e202200414.</li><li data-list-item-id="e9265b1c8f7f80d1dcacbbaa2ebbc8bc8"><strong>F. Zeller</strong>, E. Berquist, E. Epifanovsky, T. Neudecker, "<a class="externalLink" 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>" <i>J. Chem. Phys.</i> <strong>2022</strong>, <i>157</i>, 184802.</li><li data-list-item-id="e00fec0d9bc20d03abec692b72fc0153d">K. Chordiya, V. Despré, B. Nagyillés, <strong>F. Zeller</strong>, Z. Diveki, A. I. Kuleff, M. U. Kahaly, “<a class="externalLink" href="https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp02681c" title="Öffnet externen Link in neuem Fenster" target="_blank">Photo-ionization Initiated Differential Ultrafast Charge Migration: Impact of Molecular Symmetries and Tautomeric Forms</a>”, <i><span>Phys. Chem. Chem. Phys.</span>  </i><strong>2023</strong>, <i><span>25</span></i><span>, 4472–4480</span></li><li data-list-item-id="e2b81d8baf3867effb30c9fbca3cc341d">S. Kumar, R. Weiß, <strong>F. Zeller</strong>, T. Neudecker, “<a class="externalLink" href="https://pubs.acs.org/doi/full/10.1021/acsomega.2c05664" title="Öffnet externen Link in neuem Fenster" target="_blank">Trapping the Transition State in a [2,3]- Sigmatropic Rearrangement by Applying Pressure</a>”, <i>ACS Omega </i><strong>2022</strong>, <i>7</i>, 45208-45214.</li><li data-list-item-id="ecd69c91bd57d166330d05033bfe58424"><strong>F. Zeller</strong>, 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>”, <i>WIREs Comput. Mol. Sci. </i><strong>2024</strong>, <i>14</i>, e1708</li><li data-list-item-id="ebe032337c8d03ca223e2dec79a71eaac">R. Weiß, <strong>F. Zeller</strong>, 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>”, <i>J. Chem. Phys. </i><strong>2024</strong>, <i>160</i>, 084101</li><li data-list-item-id="ed8a7629eb78de48ca63854451a8d031a">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, <strong>F. Zeller</strong>, “<a class="externalLink" href="https://doi.org/10.1063/5.0197592" title="Öffnet externen Link in neuem Fenster" target="_blank">CREST - A program for the exploration of low-energy molecular space</a>”, <i>J. Chem. Phys. </i><strong>2024</strong>, <i>160</i>, 114110</li><li data-list-item-id="e68f468a29f3eb78b342753de4faa370c">J. Bentrup, R. Weiß,<strong> F. Zeller</strong>, T. Neudecker, “<a class="externalLink" 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>”, <i>J. Comput. Chem.</i> <strong>2025</strong>, <i>46</i>, e70024</li><li data-list-item-id="ea6ba706acacb577e1c9b2344447418b0">A. Pausch, <strong>F. Zeller</strong>, T. Neudecker, “<a class="externalLink" 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>, <i>J. Chem. Theory Comput.</i> <strong>2025</strong>, <i>25</i>, 747–761</li><li data-list-item-id="ef15630d78f0fa4f7188129f0ad5f4c56"><strong>F. Zeller</strong>, P. Pracht, T. Neudecker, “<a class="externalLink" href="https://pubs.acs.org/doi/10.1021/acs.jpca.4c08065" title="Öffnet externen Link in neuem Fenster" target="_blank">Using Conformational Sampling to Model Spectral and Structural Changes of Molecules at Elevated Pressures</a>”, <i>J. Phys. Chem. A </i><strong>2025</strong>, <i>129</i>, 2108-2116</li><li data-list-item-id="e015f6592c38372c972d9ae5a097bcc4e"><span>J. Eeckhoudt, A. Dellwisch, A. Plump, <strong>F. Zeller</strong>, T. Neudecker, F. De Proft, M. Alonso, “</span><a class="externalLink" href="https://doi.org/10.1039/D5SC07920A" target="_blank"><span>How to Evaluate Aromaticity under Pressure? Benzene as a Benchmark System</span></a><span>”, </span><i>Chem. Sci.</i><span> </span><strong>2026</strong><span>, DOI: 10.1039/D5SC07920A</span></li><li data-list-item-id="ee3519e1c706b139fb97cf2ff9f092f11">N. Kißing, <strong>F. Zeller</strong>, T. Neudecker, “<a class="externalLink" href="https://pubs.acs.org/doi/10.1021/acs.jpca.6c02133" target="_blank">E<span>nhancing Molecular High-Pressure Simulations by Implicit Solvation</span></a><span>”, </span><i>J. Phys. Chem. A</i> <strong>2026</strong>, <i>130</i>, 4198−4212.</li></ol> Content