Deep learning models can accurately predict molecular properties and help making the search for potential drug candidates faster and more efficient. Many existing methods are purely data driven, ...

The rapid advances of computer capability and the progress of theoretical methods have significantly increased the accuracy of theoretical predictions of chemical, physical, biological, material and ...

To help students learn to recognize common organic functional groups when given chemical formulas and names, students can use an organic chemistry functional group playing card deck to play any card ...

A rotating cylinder with its side cut away to expose the core, showing patches of purple, blue, green, yellow, and orange that are dense in the middle and more diffuse toward the edges. This rotating ...

When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...