Stauch, TimTimStauch2025-02-272025-02-272020-10-010021-9606https://media.suub.uni-bremen.de/handle/elib/876210.26092/elib/3672A novel mechanochemical method for the simulation of molecules and molecular crystals under hydrostatic pressure, the eXtended Hydrostatic Compression Force Field (X-HCFF) approach, is introduced. In contrast to comparable methods, the desired pressure can be adjusted non-iteratively and molecules of general shape retain chemically reasonable geometries even at high pressure. The implementation of the X-HCFF approach is straightforward, and the computational cost is practically the same as for regular geometry optimization. Pressure can be applied by using any desired electronic structure method for which a nuclear gradient is available. The results of the X-HCFF for pressure-dependent intramolecular structural changes in the investigated molecules and molecular crystals as well as a simple pressure-induced dimerization reaction are chemically intuitive and fall within the range of other established computational methods. Experimental spectroscopic data of a molecular crystal under pressure are reproduced accurately.enAlle Rechte vorbehaltenAlle Rechte vorbehaltenDensity Functional TheoryElectronic structure methodsMolecular geometryComputational methodsDimerizationHydrostatics540Artikel/Aufsatzurn:nbn:de:gbv:46-elib87627