Accelerating the Discovery of Ionizable Lipids for mRNA Delivery using Machine Learning and Combinatorial Chemistry Research Background To fully realize the potential of mRNA therapies, it is essential to expand the toolkit of lipid nanoparticles (LNPs). However, a key bottleneck in LNP development is identifying new ionizable lipids. Previous stud...

Electron-Nucleus Dynamics Study of Photocatalytic Water Splitting on Rutile Titanium Dioxide Surface Background and Motivation Photocatalytic water splitting is one of the important applications of photocatalytic technology, while titanium dioxide (TiO₂) is a photocatalytic material with significant application potential. Although TiO₂ performs rem...

Study Report on the Formation of Exciton Polarons and High Carrier Relaxation in Rigid Dion–Jacobson Type Two-Dimensional Perovskite Two-dimensional organic-inorganic hybrid perovskites (HOIPs) have garnered widespread attention due to their strongly confined exciton states and reduced dielectric screening effects resulting from their two-dimension...

Dynamic and Thermodynamic Study of Structural Changes in Lithium-Ion Battery Cathode Materials Academic Background and Research Motivation Lithium-ion batteries are a crucial power source for modern portable electronic devices and electric vehicles, traditionally using layered LiCoO2 cathode materials. However, the ongoing demand for high energy de...

Geometric Enhanced Pretraining for Interatomic Potentials Introduction Molecular dynamics (MD) simulations play an important role in fields such as physics, chemistry, biology, and materials science, providing insights into atomic-level processes. The accuracy and efficiency of MD simulations depend on the choice of interatomic potential functions ...