Quantum chemistry uses quantum mechanics for the first-principle exploration of chemical systems. In principle, all chemical phenomena can be studied by solving the Schrödinger equation, the ...

In order to utilize quantum chemical calculations for chemistry and related fields, it is essential to develop geometry optimization methods for finding the most stable structure of molecules. The ...

Chemistry and physics are combining forces at Columbia, and it's leaving everyone frustrated—in a good way. New work, published in Nature Physics, describes a new two-dimensional material capable of ...

In chemistry, molecules with a "flat" geometry are often stable enough to support a wide range of reactions. But in the quantum world, that's not technically true.

In recent years, research and development on quantum computers has made considerable progress. Quantum chemical calculations for electronic structures of atoms and molecules are attracting great ...