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Anzahl der Publikationen: 9
Zeitschriftenartikel
Esch, Beatriz von der; Peters, Laurens D. M.; Sauerland, Lena und Ochsenfeld, Christian
(2021):
Quantitative Comparison of Experimental and Computed IR-Spectra Extracted from Ab Initio Molecular Dynamics.
In: Journal of Chemical Theory and Computation, Bd. 17, Nr. 2: S. 985-995
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]
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]
Vogler, Sigurd; Dietschreit, Johannes C. B.; Peters, Laurens D. M. und Ochsenfeld, Christian
(2020):
Important components for accurate hyperfine coupling constants: electron correlation, dynamic contributions, and solvation effects.
In: Molecular Physics, Bd. 118, e1772515
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]
Esch, Beatriz von der; Dietschreit, Johannes C. B.; Peters, Laurens D. M. und Ochsenfeld, Christian
(2019):
Finding Reactive Configurations: A Machine Learning Approach for Estimating Energy Barriers Applied to Sirtuin 5.
In: Journal of Chemical Theory and Computation, Bd. 15, Nr. 12: S. 6660-6667
Peters, Laurens D. M.; Dietschreit, Johannes C. B.; Kussmann, Jörg und Ochsenfeld, Christian
(2019):
Calculating free energies from the vibrational density of states function: Validation and critical assessment.
In: Journal of Chemical Physics, Bd. 150, Nr. 19, 194111
Dietschreit, Johannes C. B.; Peters, Laurens D. M.; Kussmann, Jörg und Ochsenfeld, Christian
(2019):
Identifying Free Energy Hot-Spots in Molecular Transformations.
In: Journal of Physical Chemistry A, Bd. 123, Nr. 10: S. 2163-2170
Peters, Laurens D. M.; Kussmann, Jörg und Ochsenfeld, Christian
(2017):
Efficient and Accurate Born-Oppenheimer Molecular Dynamics for Large Molecular Systems.
In: Journal of Chemical theory and Computation, Bd. 13, Nr. 11: S. 5479-5485