List of Publications Prof. Dr. Irmgard Frank

Molteni C, Frank I, Parrinello M. An excited state density functional theory study of the rhodopsin chromophore. Journal of the American Chemical Society. 1999 Dec 29;121(51):12177-12183. Epub 1999 Dec 11. doi: 10.1021/ja983708a

Frank I, Parrinello M, Klamt A. Insight into chemical reactions from first-principles simulations: The mechanism of the gas-phase reaction of OH radicals with ketones. Journal of Physical Chemistry A. 1998 May 14;102(20):3614-3617. Epub 1998 Apr 28. doi: 10.1021/jp980531y

Frank I, Hutter J, Marx D, Parrinello M. Molecular dynamics in low-spin excited states. Journal of Chemical Physics. 1998 Mar 8;108(10):4060-4069. doi: 10.1063/1.475804

Frank I, Grimme S, Peyerimhoff SD. Quantum chemical investigations of the thermal and photoinduced proton-transfer reactions of 2-(2′,4′-dinitrobenzyl)pyridine. Journal of Physical Chemistry. 1996 Oct 3;100(40):16187-16194. doi: 10.1021/jp960923+

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

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

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