List of Publications Prof. Dr. Irmgard Frank
2003
Röhrig UF, Troppmann U, Frank I. Organic chromophores under tensile stress. Chemical Physics. 2003 Apr 15;289(2-3):381-388.
Röhrig UF, Frank I, Hutter J, Laio A, VandeVondele J, Rothlisberger U. QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water. ChemPhysChem. 2003 Nov 14;4(11):1177-1182.
Röhrig UF, Nonnenberg C, Frank I, Guidoni L, Röthlisberger U. QM/MM Study of Rhodopsin. In Wagner S, Bode A, Hanke W, Durst F, editors, High Performance Computing in Science and Engineering: Munich 2002. Springer Berlin Heidelberg. 2003. p. 127-134. Chapter 11
2002
Aktah D, Frank I. Breaking bonds by mechanical stress: When do electrons decide for the other side? Journal of the American Chemical Society. 2002 Apr 3;124(13):3402-3406.
2001
Molteni C, Frank I, Parrinello M. Modelling photoreactions in proteins by density functional theory. Computational Materials Science. 2001 Mar;20(3-4):311-317.
Reinhardt S, Marian CM, Frank I. The influence of excess ammonia on the mechanism of the reaction of boron trichloride with ammonia: An ab initio molecular dynamics study. Angewandte Chemie - International Edition. 2001 Oct 1;40(19):3683-3685.
doi.org/10.1002/1521-3773(20011001)40:19<3683::AID-ANIE3683>3.0.CO;2-Q
Röhrig UF, Frank I. First-principles molecular dynamics study of a polymer under tensile stress. Journal of Chemical Physics. 2001 Nov 8;115(18):8670-8674.
2000
Frank I. Ab-initio simulation of radical reactions in the atmosphere. Journal of Information Recording. 2000;25(1-2):137-145.
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.
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.
