An international collaborative research group has developed a new computational method to visualize the electronic states of ...

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 ...

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 ...

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 ...

Numerical simulations in physics often require estimating a multitude of parameters, making the process computationally ...

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