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

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 ...

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 ...

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

Density functional theory (DFT) calculations have become a ubiquitous feature of journal articles in all of chemistry’s subdisciplines, used by researchers to electronically characterize molecules or ...