Showing results 81 - 90 out of 91
2000
Frank, I. (2000). Ab-initio simulation of radical reactions in the atmosphere. Journal of Information Recording, 25(1-2), 137-145.
1999
Frank, I., Marx, D., & Parrinello, M. (1999). First-Principles Molecular Dynamics Study of a Photochromic Molecular Crystal. Journal of Physical Chemistry A, 103(36), 7341-7344. Advance online publication. https://doi.org/10.1021/jp991238g
Molteni, C., Frank, I., & Parrinello, M. (1999). An excited state density functional theory study of the rhodopsin chromophore. Journal of the American Chemical Society, 121(51), 12177-12183. Advance online publication. https://doi.org/10.1021/ja983708a
1998
Frank, I., Parrinello, M., & Klamt, A. (1998). 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, 102(20), 3614-3617. Advance online publication. https://doi.org/10.1021/jp980531y
Frank, I., Hutter, J., Marx, D., & Parrinello, M. (1998). Molecular dynamics in low-spin excited states. Journal of Chemical Physics, 108(10), 4060-4069. https://doi.org/10.1063/1.475804
1996
Frank, I., Grimme, S., & Peyerimhoff, S. D. (1996). Quantum chemical investigations of the thermal and photoinduced proton-transfer reactions of 2-(2′,4′-dinitrobenzyl)pyridine. Journal of Physical Chemistry, 100(40), 16187-16194. https://doi.org/10.1021/jp960923+
Frank, I., Marx, D., & Parrinello, M. (1996). Structure and electronic properties of quinizarin chemisorbed on alumina. Journal of Chemical Physics, 104(20), 8143-8150. https://doi.org/10.1063/1.471490
1995
Frank, I., Marx, D., & Parrinello, M. (1995). First Principles Investigation of Quinizarin Chemisorbed on α-Al2O3. Journal of the American Chemical Society, 117(30), 8037-8038. https://doi.org/10.1021/ja00135a031
Frank, I., Grimme, S., Peyerimhoff, S. D., Sauter, B., & Bräuchle, C. (1995). Theoretical investigation of the relation of hole-burning properties and the electronic structure of chemisorbed dyes. Journal of Chemical Physics, 103(1), 219-226. https://doi.org/10.1063/1.469635
Frank, I., Grimme, S., von Arnin, M., & Peyerimhoff, S. D. (1995). 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, 199(2-3), 145-153. https://doi.org/10.1016/0301-0104(95)00223-B
