Publikationsliste Prof. Dr. Irmgard Frank
Zeige Ergebnisse 61 - 70 von 94
2007
Frank I, Damianos K. Restricted open-shell Kohn-Sham theory: Simulation of the pyrrole photodissociation. Journal of Chemical Physics. 2007 Mär 27;126(12):125105. doi: 10.1063/1.2711188
Grimm S, Tabatabai D, Scherer A, Michaelis J, Frank I. Chromophore localization in conjugated polymers: Molecular dynamics simulation. Journal of Physical Chemistry B. 2007 Okt 25;111(42):12053-12058. Epub 2007 Okt 4. doi: 10.1021/jp072032f
Lupton EM, Achenbach F, Weis J, Bräuchle C, Frank I. Molecular origins of adhesive failure: Siloxane elastomers pulled from a silica surface. Physical Review B - Condensed Matter and Materials Physics. 2007 Sep 18;76(12):125420. doi: 10.1103/PhysRevB.76.125420
2006
Frank I. Mechanically induced chemistry: New perspectives on the nanoscale. Angewandte Chemie - International Edition. 2006 Jan 30;45(6):852-854. Epub 2006 Jan 23. doi: 10.1002/anie.200504567
Lupton EM, Achenbach F, Weis J, Bräuchle C, Frank I. Modified chemistry of siloxanes under tensile stress: Interaction with environment. Journal of Physical Chemistry B. 2006 Aug 3;110(30):14557-14563. Epub 2006 Jul 13. doi: 10.1021/jp0607059
Nonnenberg C, Gaub H, Frank I. First-principles simulation of the photoreaction of a capped azobenzene: The rotational pathway is feasible. ChemPhysChem. 2006 Jul 17;7(7):1455-1461. Epub 2006 Jun 30. doi: 10.1002/cphc.200600080
2005
Frank I, Hammerl A, Klapötke TM, Nonnenberg C, Zewen H. Processes during the hypergolic ignition between monomethylhydrazine (MMH) and dinitrogen tetroxide (N2O4) in rocket engines. Propellants, Explosives, Pyrotechnics. 2005 Feb 24;30(1):44-52. doi: 10.1002/prep.200400084
Grimm S, Bräuchle C, Frank I. Light-driven unidirectional rotation in a molecule: ROKS simulation. ChemPhysChem. 2005 Sep 5;6(9):1943-1947. doi: 10.1002/cphc.200400529
Lupton EM, Nonnenberg C, Frank I, Achenbach F, Weis J, Bräuchle C. Stretching siloxanes: An ab initio molecular dynamics study. Chemical Physics Letters. 2005 Okt 3;414(1-3):132-137. Epub 2005 Sep 2. doi: 10.1016/j.cplett.2005.07.118
Nonnenberg C, Bräuchle C, Frank I. Restricted open-shell Kohn-Sham theory for π-π * Transitions. III. Dynamics of aggregates. Journal of Chemical Physics. 2005;122(1):014311. Epub 2004 Dez 14. doi: 10.1063/1.1829053
