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Eine Ebene höher- EU-Projekte (713)
- Horizon 2020 (623)
- Marie Skłodowska Curie Actions (82)
- Marie Skłodowska-Curie Innovative Training Networks (42)
- 765739: COSINE - Training network for COmputational Spectroscopy In Natural sciences and Engineering (4)
- Marie Skłodowska-Curie Innovative Training Networks (42)
- Marie Skłodowska Curie Actions (82)
- Horizon 2020 (623)
Anzahl der Publikationen auf dieser Ebene: 4
2020
Konrad, David B.; Savasci, Gökcen; Allmendinger, Lars; Trauner, Dirk; Ochsenfeld, Christian 
ORCID: https://orcid.org/0000-0002-4189-6558 und Ali, Ahmed M.
(2020):
Computational Design and Synthesis of a Deeply Red-Shifted and Bistable Azobenzene.
In: Journal of the American Chemical Society, Bd. 142, Nr. 14: S. 6538-6547
[PDF, 2MB]
ORCID: https://orcid.org/0000-0002-4189-6558 und Ali, Ahmed M.
(2020):
Computational Design and Synthesis of a Deeply Red-Shifted and Bistable Azobenzene.
In: Journal of the American Chemical Society, Bd. 142, Nr. 14: S. 6538-6547
[PDF, 2MB]
Peters, Laurens D. M. ORCID: https://orcid.org/0000-0001-6572-8738; Kussmann, Jörg ORCID: https://orcid.org/0000-0002-4724-8551 und Ochsenfeld, Christian ORCID: 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, Bd. 153, Nr. 9, 094104
[PDF, 1MB]
ORCID: https://orcid.org/0000-0001-6572-8738; Kussmann, Jörg ORCID: https://orcid.org/0000-0002-4724-8551 und Ochsenfeld, Christian ORCID: 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, Bd. 153, Nr. 9, 094104
[PDF, 1MB]
Peters, Laurens D. M. ORCID: https://orcid.org/0000-0001-6572-8738; Kussmann, Jörg ORCID: https://orcid.org/0000-0002-4724-8551 und Ochsenfeld, Christian ORCID: https://orcid.org/0000-0002-4189-6558
(6. Mai 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, Bd. 11, Nr. 10: S. 3955-3961
[PDF, 1MB]
ORCID: https://orcid.org/0000-0001-6572-8738; Kussmann, Jörg ORCID: https://orcid.org/0000-0002-4724-8551 und Ochsenfeld, Christian ORCID: https://orcid.org/0000-0002-4189-6558
(6. Mai 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, Bd. 11, Nr. 10: S. 3955-3961
[PDF, 1MB]
2019
Peters, Laurens D. M.; Kussmann, Jörg und Ochsenfeld, Christian ORCID: 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), Bd. 15, Nr. 12: S. 6647-6659
[PDF, 1MB]
ORCID: 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), Bd. 15, Nr. 12: S. 6647-6659
[PDF, 1MB]