Professur für Computational Chemistry


Types of publications

Journal article
Book chapter / Article in edited volumes
Authored book
Edited Volume
Conference contribution
Other publication type
Unpublished / Preprint

Publication year




Synthesis and Characterization of Bola-Amphiphilic Porphyrin-Perylenebisimide Architectures (2024) Schulze E, Ritterhoff C, Franz E, Tavlui O, Brummel O, Meyer B, Hirsch A Journal article Investigation of ferroelectric Ba1−xCaxZryTi1−yO3 single crystal by in situ temperature-dependent x-ray diffraction and first-principles calculations (2023) Gadelmawla A, Spreafico S, Heinemann FW, Urushihara D, Liu D, Li Q, Yan Q, et al. Journal article Asymmetric Domain Nucleation from Dislocation Core in Barium Titanate: Molecular Dynamics Simulation Using Machine-Learning Potential through Active Learning (2023) Deguchi G, Kobayashi R, Azuma H, Ogata S, Uranagase M, Spreafico S Journal article Understanding the mechanism of the sulfur mustard hydrolysis reaction on the atomistic level from experiment and first-principles simulations (2023) Klöffel T, Gordon D, Popiel S, Nawala J, Meyer B, Rodziewicz P Journal article Is the polarity of the Co3O4(111) surface compensated by electron transfer from bulk donor defects? (2023) Gurrath M, Schlott H, Meyer B Journal article Speeding-up Hybrid Functional-Based Ab Initio Molecular Dynamics Using Multiple Time-stepping and Resonance-Free Thermostat (2023) Kar R, Mandal S, Thakkur V, Meyer B, Nair NN Journal article Structural reorientation and compaction of porous MoS2 coatings during wear testing (2022) Krauß S, Seynstahl A, Tremmel S, Meyer B, Bitzek E, Göken M, Yokosawa T, et al. Journal article Atomically resolved TEM imaging of covalently functionalised graphene (2022) Dolle C, Schweizer P, Dasler D, Gsänger S, Maidl R, Abellán G, Hauke F, et al. Journal article Adsorption and self-assembly of a mono-cyano Zn-tetraphenylporphyrin derivative on KBr(001) and MgO(001) (2022) Ammon MM, Devarajulu M, LIU Y, Gurrath M, Lungerich D, Jux N, Meyer B, Maier S Journal article In situ temperature-dependent X-ray diffraction study of ferroelectric single crystal BCZT (2022) Gadelmawla A, Spreafico S, Heinemann FW, Liu D, Li Q, Yan Q, Hayashi K, et al. Journal article