Accurate Prediction of Vibrational Spectra for 2D Materials (C07*)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: since 2024
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 417590517

The project will develop reliable computational tools for the calculation of vibrational spectra of 2DMs, including the accurate description of low-frequency modes, resonances and solvent effects. The newly developed tools will then be applied to support the interpretation of experimental infra-red (IR), non-resonant and resonant Raman spectra for polymerization reactions of M-N4 2DMs and wrinkled 2DMs.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1415: Chemistry of Synthetic Two-Dimensional Materials
• Applicant Institution: Technische Universität Dresden
• Project Head: Dr. Dorothea Golze