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

door Gruden, Maja, Andjeklović, Ljubica, Kuriappan, Jissy Akkarapattiakal, Stepanović, Stepan, Zlatar, Matija, Cui, Qiang, Elstner, Marcus
Gepubliceerd in J Comput Chem (2017)