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 on Electric-field-induced Multiferroic Topological Solitons in BiFeO3 Thin Films Academic Background Topologically protected magnetic structures in magnetic materials are predicted to be powerful tools for topological information technology. However, future magnetic soliton technology may rely more on antiferromagnetic materials due to their ...

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...

In recent years, fuel cells, as a clean and renewable energy technology, have garnered widespread attention. However, the extensive application of fuel cells faces the challenge of the stability of oxygen reduction reaction (ORR) electrocatalysts. L10-structured intermetallic nanocrystals (INCs) with chemically ordered structures, due to their lowe...

Study on Chirality Transfer in Liquid Crystal Viruses Chirality is a phenomenon commonly found in nature and holds significant influence in various fields such as biology, chemistry, physics, and materials science. However, the mechanism of chirality transfer from nanoscale building blocks to macroscopic helical structures remains an unsolved myste...

Utilization of Lipid Nanoparticles-mRNA Formulations to Eliminate ROS and Accelerate Diabetic Wound Healing Diabetic wounds are common complications in patients with hyperglycemia, characterized by high incidence and recurrence rates, causing substantial global economic losses. Existing treatments, including wound offloading and growth factor thera...

This study revolves around the protein arginine methyltransferase PRMT9, revealing its important role in acute myeloid leukemia (AML) and its potential as an anticancer target. Researchers found that PRMT9 expression levels were significantly elevated in AML stem cells and leukemic cells. Through gene editing and chemical probes, they discovered th...

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 ...

From early drug discovery researchers face a daunting challenge – to find drug-like candidate molecules among approximately 10^60 possible molecular structures. One successful solution is to start from smaller “fragment” molecules, a strategy known as fragment-based drug design (FBDD). In the FBDD process, the first step is to computationally scree...