Roland H. Hertwig

On the parameterization of the local correlation functional. What is Becke-3-LYP?

Roland H. Hertwig, Wolfram Koch · Chemical Physics Letters · 1997 · 1K citations

Natural Sciences, Chemistry, Computational Chemistry +4

A Comparative Computational Study of Cationic Coinage Metal−Ethylene Complexes (C₂H₄)M⁺ (M = Cu, Ag, and Au)

Roland H. Hertwig, Wolfram Koch, Detlef Schröder et al. · The Journal of Physical Chemistry · 1996 · 215 citations

Natural Sciences, Chemistry, Physics +17

Relativistic Effects on Bonding in Cationic Transition-Metal-Carbene Complexes: A Density-Functional Study

Christoph Heinemann, Roland H. Hertwig, Ralf Wesendrup et al. · Journal of the American Chemical Society · 1995 · 144 citations

Natural Sciences, Chemistry, Physics +17

Experimental and Theoretical Studies of Gold(I) Complexes Au(L)+ (L = H2O, CO, NH3, C2H4, C3H6, C4H6, C6H6, C6F6)

Detlef Schroeder, Jan Hrušák, Roland H. Hertwig et al. · Organometallics · 1995 · 112 citations

Natural Sciences, Biochemistry, Chemistry +12

On the accuracy of density functionals and their basis set dependence: An extensive study on the main group homonuclear diatomic molecules Li₂ to Br₂

Roland H. Hertwig, Wolfram Koch · Journal of Computational Chemistry · 1995 · 102 citations

Natural Sciences, Chemistry, Physics +15