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 ...

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

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 ...

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 ...

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 ...

A web platform uses a chatbot to enable any chemist -- including undergraduate chemistry majors -- to configure and execute complex quantum mechanical simulations through chatting. Advanced ...

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 ...

Computing hasn’t changed fundamentally since the advent of the abacus 4,500 years ago. But that could change imminently as the world ushers in the quantum computer, a radically new type of computing ...

The latest chemistry news, including important research advances, business and policy trends, chemical safety practices, career guidance, and more. Artificial intelligence, says futurist Jamie Metzl, ...