When chemists design new chemical reactions, one useful piece of information involves the reaction's transition state—the ...

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 ...

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, ...

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 ...

Computational chemistry describes the use of computer modelling and simulation – including ab initio approaches based on quantum chemistry, and empirical approaches – to study the structures ...

In essence, what is the chemical makeup of color, and why is it important? What are its key features? How do scientists and engineers use color chemistry in everyday products that can improve our ...

Researchers have deciphered the mechanism by which a type of enzyme, called alginate lyase, is capable of degrading these ...

These eight simple rules can help make your computational work more sustainable. Computational tools have been around for decades, but the past few years have seen a tectonic shift toward embracing ...