Publikationen
e202303868 R. Weiß, F. Zeller, T. Neudecker, “ Calculating High-Pressure Vibrational Frequencies Analytically with the Extended Hydrostatic Compression Force Field Approach ”, J. Chem. Phys. 2024 , 160 , 084101 [...] Chakraborty,* M. Head-Gordon, " Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes ", ChemPhysChem 2019 , 20 , 2742-2747. *= gleichwertiger Beitrag beider Autoren [...] Chem. Sci. 2024 ,15, 466-476 F. Zeller, C.-M. Hsieh, W. Dononelli, T. Neudecker, “Computational High-Pressure Chemistry: Ab Initio Simulations of Atoms, Molecules and Extended Materials in the Gigapascal