Computational chemistry has evolved into a cornerstone of modern chemical research, bridging stringent quantum mechanical principles with practical numerical simulations to predict and elucidate ...

More than a year ago, computational scientists at the Department of Energy's Oak Ridge National Laboratory published a study in the Journal of Chemical Theory and Computation that raised a serious ...

When element 61, also known as promethium, was first isolated by scientists at the Department of Energy's Oak Ridge National Laboratory in 1945, it completed the series of chemical elements known as ...

Ishikawa, Japan-- Boron nitride (BN) is a versatile material with applications in a variety of engineering and scientific fields. This is largely due to an interesting property of BN called ...

Sandbox AQ, the AI and quantum firm spun out of Google parent company Alphabet in 2022, has acquired Good Chemistry, a Vancouver-based quantum and computational chemistry startup, for an undisclosed ...

Despite the huge technological interest in boron nitride (BN), understanding the relative stability of its different structural phases remains a challenge owing to conflicting results from experiments ...