When chemists design new chemical reactions, one useful piece of information involves the reaction's transition state—the ...

Advanced computational software is streamlining quantum chemistry research by automating many of the processes of running molecular simulations. The complicated design of these software packages, ...

Computational chemistry describes the use of computer modelling and simulation – including ab initio approaches based on quantum chemistry, and empirical approaches – to study the structures ...

In addition to an interest in computer modeling and statistical analysis methods, a career in computational chemistry requires patience, logical thinking, and attention to detail. “People skills” are ...

Since then, they have each continued to advance the field of computational chemistry, allowing researchers to delve into the structural changes that molecules experience as they interact with other ...

The 2024 Nobel Prize in Chemistry was partly awarded to a pioneer in the field of computational protein design. "We are on an emerging front of the field," Dong wrote, "developing a computational ...

Enlist, literally, a "world" of computers to perform the computational chemistry. That's the goal of Graham Richards, chairman of the chemistry department at Oxford University and director of the ...

Advanced computational software is streamlining quantum chemistry research by automating many of the processes of running molecular simulations. The complicated design of these software packages ...