InstitutePeopleIrmgard Frank
List of publications

List of Publications Prof. Dr. Irmgard Frank


Showing entries 81 - 88 out of 88
First 3 4 5 6 7 8 9

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 May 14;102(20):3614-3617.

doi.org/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.org/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 Oct 3;100(40):16187-16194.

doi.org/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.org/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.org/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.org/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.org/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.org/10.1021/ja00092a051


Showing entries 81 - 88 out of 88
First 3 4 5 6 7 8 9