Large language models are powering a new generation of AI agents that could transform computational chemistry from a ...

Superconductors are materials that conduct electricity without resistance and are essential for several technological advancements, which include medical imaging and energy-efficient technology.

Quantum calculations of molecular systems often require extraordinary amounts of computing power; these calculations are typically performed on the world’s largest supercomputers to better understand ...

Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...

There are many challenges in the development of a modern semiconductor chip, from front-end architecture simulation to final signoff. Volume manufacturing has its own set of challenges, while silicon ...

The Kennedy College of Science, Department of Chemistry, invites you to attend a Ph.D. Research Proposal defense by Kithma Sajini entitled “Computational Investigation of Ligand-Protected Gold ...