Large language models are powering a new generation of AI agents that could transform computational chemistry from a ...
Researchers from China University of Petroleum (East China), in collaboration with international partners, have reported a ...
Figure 1. Various methodologies are utilized in the simulation of materials and materials, such as quantum mechanical calculations at the nanometer (nm) level, classical mechanical force fields at the ...
Researchers from China University of Petroleum (East China), in collaboration with international partners, have reported a comprehensive review of ...
Title: Putting density functional theory to the test in machine-learning accelerated discovery for transition metal chemistry Abstract: Many compelling functional materials and highly selective ...
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 ...
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