The powerful software can reduce the time needed to simulate reactions with large molecules from weeks to just minutes.

Advances in supercomputing have made solving a long‐standing astronomical conundrum possible: How can we explain the changes ...

Molecular simulations serve as a crucial tool in the quantitative understanding of chemical reaction equilibria by bridging atomistic interactions and macroscopic phenomena. Through advanced ...

Scientists have discovered that a known practice in information technology can also be applied to chemistry. Researchers found that to enhance the sampling in chemical simulations, all you need to do ...

Supercomputer simulations identify stellar rotation as the mechanism driving chemical mixing in red giants, explaining long-observed surface composition changes during stellar evolution.

2026 will be a transformative year in this area — one where force fields redefine the boundaries of atomistic simulation, making previously unthinkable modeling and discoveries routine. With workflows ...

Learn about the importance of quantum chemistry in targeting mutant proteins effectively in drug discovery for myeloproliferative neoplasms.

One of the most influential science studies of all time started with a modest minicomputer, some simulated boxes of water molecules, and a grand vision for computer-aided chemistry. The year was 1982.

Chemistry moves from in-person lab and the classroom to the computer, as working in a virtual chemistry laboratory and viewing simulations provide additional ways of learning chemistry. Each ...

Few people would be overjoyed at the prospect of working in a computational facility at night. But in 1982, Monica Olvera de la Cruz was doing it with a smile on her face. Back then, she was a PhD ...