Researchers from China University of Petroleum (East China), in collaboration with international partners, have reported a ...

Chemists use density functional theory (DFT) to accurately approximate the exact properties—like free energies—of molecules or materials in a reasonable amount of time. The method is widely used even ...

Density Functional Theory (DFT) has emerged as a cornerstone in modern computational chemistry, offering a robust framework to predict and elucidate molecular structures and reaction mechanisms. By ...

Due to its high electron mobilities at ambient temperature and peculiar electronic behaviors like the quantum hall effect, which imitates massless transportation and results in high superconductivity, ...

The paper explores in detail the intricate relationship between the results of the quantum-chemical calculations and the approximations they rely upon. When chemists want (or need) to include some ...

My group started working on hybrid DFT three years ago when we began our collaboration with the Park group, with whom we were trying to understand the properties of conducting metal-organic frameworks ...

Researchers from China University of Petroleum (East China), in collaboration with international partners, have reported a comprehensive review of ...

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 ...