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Jump to: 2020 | 2019
Number of items at this level: 4.

2020

Konrad, David B.; Savasci, Gökcen; Allmendinger, Lars; Trauner, Dirk; Ochsenfeld, Christian ORCID logoORCID: https://orcid.org/0000-0002-4189-6558 and Ali, Ahmed M. (2020): Computational Design and Synthesis of a Deeply Red-Shifted and Bistable Azobenzene. In: Journal of the American Chemical Society, Vol. 142, No. 14: pp. 6538-6547 [PDF, 2MB]

Peters, Laurens D. M. ORCID logoORCID: https://orcid.org/0000-0001-6572-8738; Kussmann, Jörg ORCID logoORCID: https://orcid.org/0000-0002-4724-8551 and Ochsenfeld, Christian ORCID logoORCID: https://orcid.org/0000-0002-4189-6558 (2020): A Fermi smearing variant of the Tamm–Dancoff approximation for nonadiabatic dynamics involving S1–S0 transitions: Validation and application to azobenzene. In: The Journal of Chemical Physics, Vol. 153, No. 9, 094104 [PDF, 1MB]

Peters, Laurens D. M. ORCID logoORCID: https://orcid.org/0000-0001-6572-8738; Kussmann, Jörg ORCID logoORCID: https://orcid.org/0000-0002-4724-8551 and Ochsenfeld, Christian ORCID logoORCID: https://orcid.org/0000-0002-4189-6558 (6. May 2020): Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics. In: The Journal of Physical Chemistry Letters, Vol. 11, No. 10: pp. 3955-3961 [PDF, 1MB]

2019

Peters, Laurens D. M.; Kussmann, Jörg and Ochsenfeld, Christian ORCID logoORCID: https://orcid.org/0000-0002-4189-6558 (2019): Nonadiabatic Molecular Dynamics on Graphics Processing Units: Performance and Application to Rotary Molecular Motors. In: Journal of Chemical Theory and Computation (JCTC), Vol. 15, No. 12: pp. 6647-6659 [PDF, 1MB]

This list was generated on Tue May 28 01:25:41 2024 CEST.