A computational method accurately predicts the optimal ligand for a photochemical palladium catalyst, enabling new radical reactions of alkyl ketones. Ketones are common components in many organic ...

A quantum chemistry research team led by Dr Jun YANG from the Department of Chemistry at the University of Hong Kong (HKU) has developed an extensive and widely applicable computational technique ...

The process of discovering and designing new chemicals has always been arduous—Sijia Dong wants to change that. As an ...

The past decade has witnessed remarkable advances in computational power, algorithms, and theoretical methods, enabling accurate modeling and prediction of ...

In this video, the Microsoft Quantum Team describes how Quantum computers have the potential to solve the world’s hardest computational problems and alter the economic, industrial, academic, and ...

Current and former researchers with the Engineer Research and Development Center celebrated the publication of their fourth book in a series on computational chemistry this month. The editors tapped ...

Chemistry, the "science of matter," is the investigation of the fabulously complex interchanges of atoms and bonds that happen constantly throughout our universe and within all living things.

Develop an in-demand skill set combining a technical understanding of chemistry with expertise in computers and computation. Support advancements in any branch of chemistry. Explore rapidly expanding ...

Chemistry today is virtually inseparable from computers and the digital landscape they create. The smartphones that scientists carry in their pockets have more computing power than engineers could ...

Network scientists have developed a new computational method that can leverage any body of knowledge to aid in the complex human task of fact-checking. In multiple experiments, the automated system ...