A UC Santa Barbara chemical engineer is being recognized for his achievements in changing the way scientists approach complex molecular systems through multiscale modeling. Professor M. Scott Shell ...

The approach enables objective and automatic determination of the quantum-mechanical region based on electronic-state changes ...

Complex multiscale dynamics are inherent to materials, where the interconnection across molecular, microscopic, and macroscopic levels is key to understanding their fundamental mechanisms. A prime ...

Beauty R&D is shifting toward “materials intelligence,” using AI and atom-level simulation to model ingredient interactions, cut trial-and-error, reduce waste, and speed the development of safer, ...

Open Molecules 2025, an unprecedented dataset of molecular simulations, has been released to the scientific community, paving the way for the development of machine learning tools that can accurately ...

Cancer immunity and immunotherapy research increasingly recognizes that chronic inflammation is a major driver of tumorigenesis, yet the complex and dynamic ...