A computational method for finding transition states in chemical reactions, greatly reducing computational costs with high reliability, has been devised. Compared to the most widely used existing ...

The process of discovering and designing new chemicals has always been arduous—Sijia Dong wants to change that. As an assistant professor in the department of chemistry and chemical biology, with ...

If you have a deep-seated, nagging worry over dropping your phone in molten lava, you're in luck. Materials scientists have developed a method for rapidly discovering a new class of materials with ...

A new computational method extracts electronic band structures from finite, imperfect, and curved nanomaterials, linking nano ...

Although much of its discovery process is descriptive and qualitative, chemistry is fundamentally a quantitative science. It serves a wide range of human needs, activities, and concerns. The ...

Conical intersections are crucial molecular switching points in light-driven reactions, but accurately predicting them ...