SMU Ph.D. student Juliana Antonio's quantum chemistry research reveals how to fine-tune proteins for biotechnology ...

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 ...

The integration of computational chemistry with synthetic organic methodologies has ushered in a new era of chemical research, where theoretical predictions and experimental validations work ...

Structural biology and computational chemistry can combine to accelerate the delivery of clinical candidates with excellent overall profiles. For instance, today it is possible to use state-of-the art ...

Chinese researchers used the Oceanlite supercomputer and a custom NNQS model to simulate molecular systems with 120 spin ...

Quantinuum was formed in 2021 by the merger of Honeywell Quantum Solutions (quantum hardware) and Cambridge Quantum Computing (quantum software). Quantinuum has released InQuanto, a python-based ...

Surrounded by lush forests, Oak Ridge National Laboratory sits in a secluded mountain valley in eastern Tennessee. Visitors often travel to the federal research complex to tour historic sites where ...

The pH, or the acidity or alkalinity of an environment, has long been known to affect how efficiently catalysts drive key ...

Students in our program develop a strong foundation in basic chemistry, as well as exposure to a wide range of technologies that are specific to the analysis of biological systems. This gives them a ...

During the TACCSTER 2025 poster session, Texas researchers highlight the methods, results, and insights of their work, powered by cutting-edge computing resources at TACC.