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 puzzle in theoretical chemistry has been solved at TU Wien: A new computational method now makes it possible to calculate the forces between large molecules with unprecedented accuracy. Why can ...

Systems biology is a rapidly evolving discipline that examines the complex interactions underlying biological function ...

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 ...

A computational approach by St. Jude Children's Research Hospital scientists promises to make designing T cell-based immunotherapies that target two cancer-related antigens at the same time far easier ...

Simulations show which 2D transistor designs best control leakage as devices shrink, helping guide future chip scaling below ...

Theory, computation, and simulation are foundational to modern energy research. Theoretical understanding reveals why materials and systems behave as they do, predicting performance before experiments ...