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 ...

In a recent article, researchers from the University of Jyväskylä, Finland, emphasize the importance of multiscale modeling of catalysis in understanding and developing (electro)chemical processes.

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 ...

Computational modelling, machine learning, and broader artificial (AI) intelligence approaches are now key approaches used to understanding and predicting ...

A behind-the-scenes blog about research methods at Pew Research Center. For our latest findings, visit pewresearch.org. In April 2023, Pew Research Center published an analysis of mission statements ...

Computational chemistry has its roots in the early attempts by theoretical physicists, beginning in 1928, to solve the Schrödinger equation (see Box 2.1) using hand-cranked calculating machines. These ...