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School of Physical and Chemical Sciences

Ab-initio and Classical Molecular Dynamics

We apply and develop computational chemistry calculations based on classical and ab initio molecular dynamics methods to investigate processes of crystal nucleation, aqueous electrolyte solutions, and catalysis. Examples of the applications of this method include the characterize the reactivity of metals in solution and of mineral-liquid interfaces and bridging atomistic simulations and thermodynamic models of aqueous electrolyte solutions.

Bridging atomistic simulations and thermodynamic hydration models of aqueous electrolyte solutions
X. Wang, S. L. Clegg, and D. Di Tommaso
The Journal of Chemical Physics, 2022, 156, 024502

New insights into the role of solution additive anions in Mg2+ dehydration: implications for mineral carbonation
D. Toroz, F. Song, G. Chass, and D. Di Tommaso
CrystEngComm, 2021, 23, 4896-4900


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