A milestone report from the University of Kansas appearing this week in the Proceedings of the National Academy of Sciences proposes a new technique for modeling molecular life with computers.

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 ...

Science is a subject built on doing. Students learn chemistry through titrations, biology through dissections, physics ...

2026 will be a transformative year in this area — one where force fields redefine the boundaries of atomistic simulation, making previously unthinkable modeling and discoveries routine. With workflows ...

Theory and understanding underpin a great deal of experimentation and engineering. Working together experimentalists can be guided by theoretical predictions and theoreticians can refine their models ...

Design engineers can use AI-driven simulation to overcome bottlenecks and accelerate materials discovery with hybrid workflow approaches.