Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules

Yazar: Gruden, Maja, Andjeklović, Ljubica, Kuriappan, Jissy Akkarapattiakal, Stepanović, Stepan, Zlatar, Matija, Cui, Qiang, Elstner, Marcus
Yayımlandı J Comput Chem (2017)