List of Publications Prof. Dr. Irmgard Frank
2003
Grimm S, Nonnenberg C, Frank I. Restricted open-shell Kohn-Sham theory for π-π* transitions. I. Polyenes, cyanines, and protonated imines. Journal of Chemical Physics. 2003 Dec 8;119(22):11574-11584. doi: 10.1063/1.1623742
Nonnenberg C, Grimm S, Frank I. Restricted open-shell Kohn-Sham theory for π-π* transitions. II. Simulation of photochemical reactions. Journal of Chemical Physics. 2003 Dec 8;119(22):11585-11590. Epub 2003 Nov 21. doi: 10.1063/1.1623743
Röhrig UF, Troppmann U, Frank I. Organic chromophores under tensile stress. Chemical Physics. 2003 Apr 15;289(2-3):381-388. Epub 2003 Mar 19. doi: 10.1016/S0301-0104(03)00085-5
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. Epub 2003 Nov 6. doi: 10.1002/cphc.200300650
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 doi: 10.1007/978-3-642-55526-8_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. doi: 10.1021/ja004010b
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. Epub 2001 Feb 19. doi: 10.1016/S0927-0256(00)00188-9
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: 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. Epub 2001 Oct 26. doi: 10.1063/1.1411995
2000
Frank I. Ab-initio simulation of radical reactions in the atmosphere. Journal of Information Recording. 2000;25(1-2):137-145.
