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Zeitschriftenartikel
Peschel, Martin T. 
ORCID: https://orcid.org/0000-0001-5075-8555; Kussmann, Jörg ORCID: https://orcid.org/0000-0002-4724-8551; Ochsenfeld, Christian ORCID: https://orcid.org/0000-0002-4189-6558 und Vivie-Riedle, Regina de ORCID: https://orcid.org/0000-0002-7877-5979
(2024):
Simulation of the non-adiabatic dynamics of an enone-Lewis acid complex in an explicit solvent.
In: Physical Chemistry Chemical Physics, Bd. 26, Nr. 35: S. 23256-23263
[PDF, 1MB]
ORCID: https://orcid.org/0000-0001-5075-8555; Kussmann, Jörg ORCID: https://orcid.org/0000-0002-4724-8551; Ochsenfeld, Christian ORCID: https://orcid.org/0000-0002-4189-6558 und Vivie-Riedle, Regina de ORCID: https://orcid.org/0000-0002-7877-5979
(2024):
Simulation of the non-adiabatic dynamics of an enone-Lewis acid complex in an explicit solvent.
In: Physical Chemistry Chemical Physics, Bd. 26, Nr. 35: S. 23256-23263
[PDF, 1MB]
Lemke, Yannick; Graf, Daniel; Kussmann, Jörg und Ochsenfeld, Christian
(2022):
An assessment of orbital energy corrections for the direct random phase approximation and explicit sigma-functionals.
In: Molecular Physics, Bd. 121, Nr. 9-10, e2098862
Laqua, Henryk; Dietschreit, Johannes C. B.; Kussmann, Jörg und Ochsenfeld, Christian
(2022):
Accelerating Hybrid Density Functional Theory Molecular Dynamics Simulations by Seminumerical Integration, Resolution-of-the- Identity Approximation, and Graphics Processing Units.
In: Journal of Chemical Theory and Computation, Bd. 18, Nr. 10: S. 6010-6020
Laqua, Henryk; Kussmann, Jörg und Ochsenfeld, Christian
(2021):
Accelerating seminumerical Fock-exchange calculations using mixed single- and double-precision arithmethic.
In: Journal of Chemical Physics, Bd. 154, Nr. 21, 214116
Kussmann, Jörg; Laqua, Henryk und Ochsenfeld, Christian
(2021):
Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units.
In: Journal of Chemical Theory and Computation, Bd. 17, Nr. 3: S. 1512-1521
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]
Laqua, Henryk; Thompson, Travis H.; Kussmann, Jörg und Ochsenfeld, Christian
(2020):
Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units.
In: Journal of Chemical Theory and Computation, Bd. 16, Nr. 3: S. 1456-1468
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]
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
Laqua, Henryk; Kussmann, Jörg und Ochsenfeld, Christian
(2018):
An improved molecular partitioning scheme for numerical quadratures in density functional theory.
In: Journal of Chemical Physics, Bd. 149, Nr. 20, 204111
Laqua, Henryk; Kussmann, Jörg und Ochsenfeld, Christian
(2018):
Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization.
In: Journal of Chemical Physics, Bd. 148, Nr. 12, 121101
Laqua, Henryk; Kussmann, Jörg und Ochsenfeld, Christian
(2018):
Efficient and Linear-Scaling Seminumerical Method for Local Hybrid Density Functionals.
In: Journal of Chemical Theory and Computation, Bd. 14, Nr. 7: S. 3451-3458
Sundholm, Dage; Rauhalahti, Markus; Ozcan, Nergiz; Mera-Adasme, Raul; Kussmann, Jörg; Lünser, Arne und Ochsenfeld, Christian
(2017):
Nuclear Magnetic Shieldings of Stacked Aromatic and Antiaromatic Molecules.
In: Journal of Chemical theory and Computation, Bd. 13, Nr. 5: S. 1952-1962
Kussmann, Jörg und Ochsenfeld, Christian
(2017):
Employing OpenCL to Accelerate Ab Initio Calculations on Graphics Processing Units.
In: Journal of Chemical theory and Computation, Bd. 13, Nr. 6: S. 2712-2716
Kussmann, Jörg und Ochsenfeld, Christian
(2017):
Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods.
In: Journal of Chemical theory and Computation, Bd. 13, Nr. 7: S. 3153-3159
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
Beuerle, Matthias; Kussmann, Jörg und Ochsenfeld, Christian
(2017):
Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures.
In: Journal of Chemical Physics, Bd. 146, Nr. 14, 144108
Luenser, Arne; Kussmann, Jörg und Ochsenfeld, Christian
(2016):
Computation of indirect nuclear spin-spin couplings with reduced complexity in pure and hybrid density functional approximations.
In: Journal of Chemical Physics, Bd. 145, Nr. 12, 124103