Publikationen der AG Frank

Simulation chemischer Dynamik

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2002


Aktah, D., & Frank, I. (2002). Breaking bonds by mechanical stress: When do electrons decide for the other side? Journal of the American Chemical Society, 124(13), 3402-3406. https://doi.org/10.1021/ja004010b

2001


Molteni, C., Frank, I., & Parrinello, M. (2001). Modelling photoreactions in proteins by density functional theory. Computational Materials Science, 20(3-4), 311-317. https://doi.org/10.1016/S0927-0256(00)00188-9
Reinhardt, S., Marian, C. M., & Frank, I. (2001). 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, 40(19), 3683-3685. https://doi.org/10.1002/1521-3773(20011001)40:19<3683::AID-ANIE3683>3.0.CO;2-Q
Röhrig, U. F., & Frank, I. (2001). First-principles molecular dynamics study of a polymer under tensile stress. Journal of Chemical Physics, 115(18), 8670-8674. https://doi.org/10.1063/1.1411995

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. 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. 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. 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+