MM
Publications
- Photo-cycloreversion mechanism in diarylethenes revisited: A multireference quantum-chemical study at the ODM2/MRCI level
- Nonadiabatic molecular dynamics study of a complete photoswitching cycle for a full-size diarylethene system
- New insights into the photocyclization reaction of a popular diarylethene switch: a nonadiabatic molecular dynamics study
- MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods
- Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning
- Theoretical Insights into Ultrafast Separation of Photogenerated Charges in a Push‐Pull Polarized Molecular Triad
- Polarized molecular wires for efficient photo-generation of free electric charge carriers
- OMNI-P2x: A Universal Neural Network Potential for Excited-State Simulations
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Co-workers & collaborators
- PD
Pavlo O. Dral
- LZ
Lina Zhang
- MB
Mario Barbatti
- YH
Yi-Fan Hou
- LZ
Lina Zhang
- JM
Jakub Martinka