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

nork Gruden, Maja, Andjeklović, Ljubica, Kuriappan, Jissy Akkarapattiakal, Stepanović, Stepan, Zlatar, Matija, Cui, Qiang, Elstner, Marcus
Argitaratua izan da J Comput Chem (2017)