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

por Gruden, Maja, Andjeklović, Ljubica, Kuriappan, Jissy Akkarapattiakal, Stepanović, Stepan, Zlatar, Matija, Cui, Qiang, Elstner, Marcus
Publicado en J Comput Chem (2017)