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2003
Frank, I. (2003). Chemical reactions "on the fly". Angewandte Chemie - International Edition, 42(14), 1569-1571. Vorabveröffentlichung online. https://doi.org/10.1002/anie.200201605
Grimm, S., Nonnenberg, C., & Frank, I. (2003). Restricted open-shell Kohn-Sham theory for π-π* transitions. I. Polyenes, cyanines, and protonated imines. Journal of Chemical Physics, 119(22), 11574-11584. https://doi.org/10.1063/1.1623742
Nonnenberg, C., Grimm, S., & Frank, I. (2003). Restricted open-shell Kohn-Sham theory for π-π* transitions. II. Simulation of photochemical reactions. Journal of Chemical Physics, 119(22), 11585-11590. Vorabveröffentlichung online. https://doi.org/10.1063/1.1623743
Röhrig, U. F., Troppmann, U., & Frank, I. (2003). Organic chromophores under tensile stress. Chemical Physics, 289(2-3), 381-388. Vorabveröffentlichung online. https://doi.org/10.1016/S0301-0104(03)00085-5
Röhrig, U. F., Frank, I., Hutter, J., Laio, A., VandeVondele, J., & Rothlisberger, U. (2003). 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, 4(11), 1177-1182. Vorabveröffentlichung online. https://doi.org/10.1002/cphc.200300650
Röhrig, U. F., Nonnenberg, C., Frank, I., Guidoni, L., & Röthlisberger, U. (2003). QM/MM Study of Rhodopsin. In S. Wagner, A. Bode, W. Hanke, & F. Durst (Hrsg.), High Performance Computing in Science and Engineering: Munich 2002 (S. 127-134). Artikel Chapter 11 Springer Berlin Heidelberg. https://doi.org/10.1007/978-3-642-55526-8_11
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. Vorabveröffentlichung online. 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. Vorabveröffentlichung online. https://doi.org/10.1063/1.1411995
