Research
Research areas:
Force-field development,
Carbon reduction,
Carbon capture,
Alkali metal batteries,
Electrode-electrolyte interfaces.
Methods:
Classical molecular dynamics,
Density functional theory,
Ab-initio molecular dynamics,
Solid-state electronic structure.
Interstitial jumps in a lithium electrolyte, emphasize the role of Schottky vacancies for ion conduction in such solid cocrystals.
from A soft-solid co-crystalline electrolyte for lithium-ion batteries, Nature Materials 2023, Just accepted.
Theoretical Assessment of Carbon Dioxide Reactivity in Methylpiperidines – A Conformational Investigation, J. Phys. Chem. A 2023, 127, (14), 3123–3132.
Mechanism of Ion Conduction and Dynamics in Tris(N,N-dimethylformamide) Perchloratosodium Solid Electrolytes,
J. Phys. Chem. C 2022, 126, 10, 4744–4750.