Nano-Bio systems

Studying nano-bio interfaces by modeling how monolayer-protected metal nanoclusters interact with biomolecules and membranes, to uncover fundamental principles of their behavior in biological contexts.

Adv. Theor. Simul. (Willey), 2025 

J. Phys. Chem. Lett., 2025

Machine learning potenial in chemical systems

Utilizing machine learning potentials and enhanced sampling techniques to investigate chemical reactivity, solvent effects, and molecular transport in complex systems such as nanoclusters and hybrid frameworks.

J. Phys. Chem. Lett. 2024, 15, 39, 9932–9938

Nano Lett., 2025

Crystallisation

Exploring crystallization mechanisms and morphology evolution using constant chemical potential molecular dynamics (CμMD), with a focus on solvent effects and molecular-level factors that govern crystal growth.

Phys. Chem. Chem. Phys. 2024  

J. Phys. Chem. B, 2024

Catalytic Reactions

Investigating catalytic reactions on metal nanoclusters, organic molecules and complex molecular systems using quantum chemical and molecular modeling approaches to understand reactivity, selectivity, and environmental effects at the atomic scale.

Chem. Sci., 2025

Org. Biomol. Chem. 2025

Enzyme conformational dynamics

Large-scale conformational transitions and ligand binding/release mechanism, and study the effect of in silico mutations on the conformational dynamics of enzymes relevant to human diseases.

J. Chem. Inf. Model., 2025

BioRxiv, 2025