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 ...

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

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 ...

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 ...

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

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

For more information, or to register for this event, visit Accelerating Drug Discovery from Virtual Screening to Lead Optimization.

“He blended history, culture and current issues in a way that made the material feel alive,” said Santiago Fermin, 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.

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

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, ...