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 ...

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 ...

Computational chemistry has evolved into a cornerstone of modern chemical research, bridging stringent quantum mechanical principles with practical numerical simulations to predict and elucidate ...

The fields of computational chemistry and molecular spectroscopy have converged to form a robust framework for investigating molecular structures, properties and reactivity. Advanced quantum ...

The last few decades have witnessed a rapid development in the field of computational chemistry, which is now a firmly established and rapidly growing field of chemistry. It has developed into an ...