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 ...

In March, a paper in the Journal of the American Chemical Society sparked a heated Twitter debate on the value of machine learning for predicting optimal reaction pathways in synthetic chemistry. The ...

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

Advances in cloud computing and artificial intelligence are driving breakthroughs for researchers in the fields of life sciences, biotech, and drug discovery. Enabled by artificial intelligence and ...

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 ...

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.

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 ...

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

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 ...