A5099119905- Spectroscopy and Quantum Chemical Studies
- Machine Learning in Materials Science
- Molecular Junctions and Nanostructures
- Protein Structure and Dynamics
- Iron oxide chemistry and applications
- Advanced Chemical Physics Studies
- Synthesis and Properties of Aromatic Compounds
- Photochemistry and Electron Transfer Studies
University College London
2024-2025
Thomas Young Centre
2024-2025
University of Oxford
2024
Atomic-scale understanding of important geochemical processes including sorption, dissolution, nucleation, and crystal growth is difficult to obtain from experimental measurements alone would benefit strong continuous progress in molecular simulation. To this end, we present a reactive neural network potential-based dynamics approach simulate the interaction aqueous ions on mineral surfaces contact with liquid water, taking Fe(II) hematite(001) as model system. We show that single potential...
With a view towards the development of molecular spintronics, non-linear optics, and qubits, great amount research effort aims to establish factors which govern spin classification diradicals. Electron resonance (ESR) is an indispensable tool for such research. However, in some cases, mere presence ESR spectrum insufficient ascertain that presumed diradical indeed triplet state. In comparative case study Chichibabin monoradical analogue, we show how signals from different states present...
With a view towards the development of molecular spintronics, non-linear optics, and qubits, great amount research effort aims to establish factors which govern spin classification diradicals. Electron resonance (ESR) is an indispensable tool for such research. However, in some cases, mere presence ESR spectrum insufficient ascertain that presumed diradical indeed triplet state. In comparative case study Chichibabin monoradical analogue, we show how signals from different states present...