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The Journal of Physical Chemistry. A|February 12, 2025
Using Conformational Sampling to Model Spectral and Structural Changes of Molecules at Elevated PressuresFelix Zeller, Philipp Pracht, Tim NeudeckerThe Journal of Chemical Physics|February 22, 2024
Calculating high-pressure vibrational frequencies analytically with the extended hydrostatic compression force field approachRahel Weiß, Felix Zeller, Tim NeudeckerThe Journal of Physical Chemistry. A|May 26, 2026
Enhancing Molecular High-Pressure Simulations by Implicit SolvationNico Kißing, Felix Zeller, Tim NeudeckerJournal of Chemical Theory and Computation|January 17, 2025
An Integral-Direct GOSTSHYP Algorithm for the Computation of High Pressure Effects on Molecular and Electronic StructureAnsgar Pausch, Felix Zeller, Tim NeudeckerACS Omega|December 19, 2022
Trapping the Transition State in a [2,3]-Sigmatropic Rearrangement by Applying PressureSourabh Kumar, Rahel Weiß, Felix Zeller, et al.The Journal of Chemical Physics|November 15, 2022
An efficient implementation of the GOSTSHYP pressure model by applying shell-bounding Gaussian 1-electron-3-center integral screeningFelix Zeller, Eric Berquist, Evgeny Epifanovsky, et al.Journal of Computational Chemistry|January 27, 2025
Achieving Pressure Consistency in Mechanochemical Simulations of Chemical Reactions Under PressureJonas Bentrup, Rahel Weiß, Felix Zeller, et al.The Journal of Chemical Physics|March 21, 2024
CREST-A program for the exploration of low-energy molecular chemical spacePhilipp Pracht, Stefan Grimme, Christoph Bannwarth, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 10, 2022
Can a Finite Chain of Hydrogen Cyanide Molecules Model a Crystal?Chieh-Min Hsieh, Björn Grabbet, Felix Zeller, et al.Chemical Science|February 19, 2026
How to evaluate aromaticity under pressure? Benzene as a benchmark systemJochen Eeckhoudt, Alexander Dellwisch, Annelene Plump, et al.Pageof 5