Publikationsliste Prof. Dr. Irmgard Frank
1999
Frank I, Marx D, Parrinello M. First-Principles Molecular Dynamics Study of a Photochromic Molecular Crystal. Journal of Physical Chemistry A. 1999 Sep 9;103(36):7341-7344. Epub 1999 Aug 13. doi: 10.1021/jp991238g
Molteni C, Frank I, Parrinello M. An excited state density functional theory study of the rhodopsin chromophore. Journal of the American Chemical Society. 1999 Dez 29;121(51):12177-12183. Epub 1999 Dez 11. doi: 10.1021/ja983708a
1998
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 Mai 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 Mär 8;108(10):4060-4069. doi: 10.1063/1.475804
1996
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 Okt 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 Mai 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 Mai 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 Okt 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
