List of Publications Prof. Dr. Irmgard Frank

Showing results 91 - 95 out of 95

1996


Frank I, Marx D, Parrinello M. Structure and electronic properties of quinizarin chemisorbed on alumina. Journal of Chemical Physics. 1996 May 22;104(20):8143-8150. doi: 10.1063/1.471490

1995


Frank I, Marx D, Parrinello M. First Principles Investigation of Quinizarin Chemisorbed on α-Al2O3. Journal of the American Chemical Society. 1995 May 1;117(30):8037-8038. doi: 10.1021/ja00135a031
Frank I, Grimme S, Peyerimhoff SD, Sauter B, Bräuchle C. Theoretical investigation of the relation of hole-burning properties and the electronic structure of chemisorbed dyes. Journal of Chemical Physics. 1995 Jun 4;103(1):219-226. doi: 10.1063/1.469635
Frank I, Grimme S, von Arnin M, Peyerimhoff SD. The solvent shift in the n → π* excitation of CH2O · nH2O: An MRD-CI investigation using effective potentials for the representation of the water molecules. Chemical Physics. 1995 Oct 15;199(2-3):145-153. doi: 10.1016/0301-0104(95)00223-B

1994


Frank I, Grimme S, Peyerimhoff SD. Ab Initio Study of the Isomerization of Substituted Benzenes and [6]Paracyclophanes to the Dewar Benzene Isomers. Journal of the American Chemical Society. 1994 Jun 1;116(13):5949-5953. doi: 10.1021/ja00092a051