Scientists and researchers have long extolled the extraordinary potential capabilities of universal quantum computers, like simulating physical and natural processes or breaking cryptographic codes in ...

A successful partnership to help make aspects of chemistry research faster and more productive was recently renewed for another four years. The Exascale Catalytic Chemistry project with Sandia, ...

A diverse group of computational chemists is encouraging the research community to embrace a sustainable software ecosystem. That's the message behind a perspective article published in the Journal of ...

A gold superconducting quantum computer hangs against a black background. Quantum computers, like the one shown here, could someday allow chemists to solve problems that classical computers can’t.

Computing hasn’t changed fundamentally since the advent of the abacus 4,500 years ago. But that could change imminently as the world ushers in the quantum computer, a radically new type of computing ...

Due to intense interest in the potential applications of quantum computing, it is critical to understand the basis for potential exponential quantum advantage in quantum chemistry. Here we gather the ...

The speed and agility of cloud computing opens doors to completing advanced computational chemistry workflows in days instead of months. Some computing challenges are so big that it's necessary to go ...

This chapter highlights some of the most prominent research challenges from theoretical/computational chemistry that appear to be amenable to attack with the help of ...