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 ...

Imagine you are developing antibodies—drugs precisely aimed at a target, for example a viral protein or onco-marker. You test a series of antibodies and find that some work, while others do not.

Computational models and simulations have had an important role in engineering analysis since as far back as the 1960s. It is widely recognized that the use of modeling and simulation tools can make ...

Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...