Multicomponent Local Correlation Methods for PCET (B01)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2024
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 510228793

Project B01 will implement the local correlation approach into multicomponent methods that are based on the nuclear and electronic orbital (NEO) method. Quantum-chemical method development within B01 will be a key approach within the CRC to model complex PCET dynamics beyond the Born-Oppenheimer approximation. B01 will collaborate with several projects to model PCET in large biological systems (B03/B04) and quantum effects in molecular PCET (A02/A03).

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1633: Pushing Electrons with Protons – Unifying Multi-Electron Redox Catalysis by Proton-Coupled Electron Transfer
• Applicant Institution: Georg-August-Universität Göttingen
• Project Head: Professor Dr. Ricardo Mata