A diverse group of computational chemists is encouraging the research community to embrace a sustainable software ecosystem. That’s the message behind a recent perspective article published in the ...

Researchers are finding ways to speed up the pace of computational chemistry through cloud computing. (Illustration by Nathan Johnson / Pacific Northwest National Laboratory) A team led by researchers ...

Computational chemistry and molecular modeling form the backbone of modern theoretical and applied chemical science. These fields utilise advanced quantum mechanical methods and simulation techniques ...

A view looking at one corner of a the Frontier supercomputer. The machine's black cabinets receed into the background in a bright, white room. The back of these cabinets have been removed to show red ...

The National Academy of Sciences is a private, nonprofit, self-perpetuating society of distinguished scholars engaged in scientific and engineering research, dedicated to the furtherance of science ...

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 ...

The speed and agility of cloud computing opens doors to completing advanced computational chemistry workflows in days instead of months. Some computing challenges are so big that it's necessary to go ...

Structural biology and computational chemistry can combine to accelerate the delivery of clinical candidates with excellent overall profiles. For instance, today it is possible to use state-of-the art ...

The integration of computational chemistry with synthetic organic methodologies has ushered in a new era of chemical research, where theoretical predictions and experimental validations work ...

Advanced computational software is streamlining quantum chemistry research by automating many of the processes of running molecular simulations. The complicated design of these software packages, ...

The typical four-year outline for Michigan Tech's Computational Chemistry and Chemical Informatics bachelor's degree provides a semester-by-semester guide to core courses, labs, and requirements.