A new computational method now makes it possible to calculate the forces between large molecules with unprecedented accuracy.

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 ...

Theoretical and computational chemistry form a synergistic field that harnesses the rigorous principles of quantum mechanics alongside sophisticated numerical simulations to elucidate molecular ...

UD Professor Jodi Hadden-Perilla to use NSF Award for virus studies, assistive technology for the blind, crochet for all Viruses are a strange lot indeed. They possess baffling adaptive abilities, ...

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 ...

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.

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 ...

J. Gao, X. Xia, "A priori evaluation of aqueouspolarization effects through Monte-Carlo QM-MMsimulations," Science, 258:631-5, 1992. Jiali Gao (Department of Chemistry, State University of New York, ...