How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds?

Junwei Lucas Bao, Pragya Verma, Donald G. Truhlar

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Fingerprint

Dive into the research topics of 'How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds?'. Together they form a unique fingerprint.

Chemical Compounds

Physics & Astronomy