A new computational chemistry software institute, the first of its kind funded by the National Science Foundation, aims to bring software development in the field up to speed with rapid advances in ...

SO-QFT simulation of 2D hydrogenic electron. (A) Real projections of the ground ψ0,0 state (left) and a first excited ψ1,1 state (right) of 2D hydrogen. Note that the plots here do not reflect the ...

Researchers at Chalmers University in Sweden have used a quantum computer to simulate a chemical reaction. Quantum chemistry is often modelled using supercomputers, which apply the laws of quantum ...

Duke University biochemists aided by Duke computer scientists and computational chemists have identified the likely way two key enzymes dock in an intricate three-dimensional puzzle-fit to regulate ...

There are high expectations that quantum computers may deliver revolutionary new possibilities for simulating chemical processes. This could have a major impact on everything from the development of ...

There are high expectations that quantum computers may deliver revolutionary new possibilities for simulating chemical processes. This could have a major impact on everything from the development of ...

For the development of the Open Chemistry series of meetings and workshops and the successful transition to virtual meetings due to the Covid-19 pandemic. The Chemical Information and Computer ...

Katherine Hicks, a SUNY Cortland associate professor of chemistry, spent the summer doing groundbreaking work with 12 students from across the U.S. She’s only met one of them in person. And neither ...