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Publications by Ochsenfeld, Christian

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Number of items: 51.

Journal article

Peters, Laurens D. M. ORCID: 0000-0001-6572-8738; Kussmann, Jörg ORCID: 0000-0002-4724-8551; Ochsenfeld, Christian ORCID: 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]

Konrad, David B.; Savasci, Gökcen; Allmendinger, Lars; Trauner, Dirk; Ochsenfeld, Christian ORCID: 0000-0002-4189-6558; 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: 0000-0001-6572-8738; Kussmann, Jörg ORCID: 0000-0002-4724-8551; Ochsenfeld, Christian ORCID: 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]

Dietschreit, Johannes C. B.; Wagner, Annika; Le, T. Anh; Klein, Philipp; Schindelin, Hermann; Opatz, Till; Engels, Bernd; Hellmich, Ute A.; Ochsenfeld, Christian ORCID: 0000-0002-4189-6558 (2020): Predicting 19F NMR Chemical Shifts: A Combined Computational and Experimental Study of a Trypanosomal Oxidoreductase–Inhibitor Complex. In: Angewandte Chemie, Vol. 59, No. 31: pp. 12669-12673 [PDF, 1MB]

Maschita, Johannes; Banerjee, Tanmay; Savasci, Goekcen; Haase, Frederik; Ochsenfeld, Christian; Lotsch, Bettina V. (2020): Ionothermal Synthesis of Imide‐Linked Covalent Organic Frameworks. In: Angewandte Chemie, Vol. 132, No. 36: pp. 15880-15888 [PDF, 2MB]

Gottschling, Kerstin; Savasci, Goekcen; Vignolo-Gonzalez, Hugo; Schmidt, Sandra; Mauker, Philipp; Banerjee, Tanmay; Rovo, Petra; Ochsenfeld, Christian; Lotsch, Bettina V. (2020): Rational Design of Covalent Cobaloxime–Covalent Organic Framework Hybrids for Enhanced Photocatalytic Hydrogen Evolution. In: Journal of the American Chemical Society, Vol. 142, No. 28: pp. 12146-12156 [PDF, 4MB]

Biswal, Bishnu Prasad; Vignolo-Gonzalez, Hugo; Banerjee, Tanmay; Grunenberg, Lars; Savasci, Gökcen; Gottschling, Kerstin; Nuss, Jürgen; Ochsenfeld, Christian; Lotsch, Bettina V. (20. June 2019): Sustained Solar H2 Evolution from a Thiazolo[5,4-d]thiazole-Bridged Covalent Organic Framework and Nickel-Thiolate Cluster in Wate. In: Journal of the American Chemical Society, Vol. 141, No. 28: pp. 11082-11092 [PDF, 4MB]

Gottschling, Kerstin; Stegbauer, Linus; Savasci, Gökcen; Prisco, Nathan A.; Berkson, Zachariah; Ochsenfeld, Christian; Chmelka, Bradley F.; Lotsch, Bettina V. (13. February 2019): Molecular Insights into Carbon Dioxide Sorption in Hydrazone-Based Covalent Organic Frameworks with Tertiary Amine Moieties. In: Chemistry of Materials, Vol. 31, No. 6: pp. 1946-1955 [PDF, 3MB]

Peters, Laurens D. M.; Kussmann, Jörg; Ochsenfeld, Christian ORCID: 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]

Schlomberg, Hendrik; Kroeger, Julia; Savasci, Goekcen; Bette, Sebastian; Moudrakovski, Igor; Duppel, Viola; Podjaski, Filip; Siegel, Renee; Senker, Jürgen; Dinnebier, R. E.; Ochsenfeld, Christian; Lotsch, Bettina V. (2019): Structural Insights into Poly(Heptazine Imides): A Light-Storing Carbon Nitride Material for Dark Photocatalysis. In: Chemistry of Materials, Vol. 31, No. 18: pp. 7478-7486 [PDF, 4MB]

Banerjee, Tanmay; Haase, Frederik; Trenker, Stefan; Biswal, Bishnu Prasad; Savasci, Goekcen; Duppel, Viola; Moudrakovski, Igor; Ochsenfeld, Christian; Lotsch, Bettina V. (2019): Sub-stoichiometric 2D covalent organic frameworks from tri- and tetratopic linkers. In: Nature Communications, Vol. 10, 2689 [PDF, 2MB]

Nogueira, Juan J.; Rassbach, Sven; Ochsenfeld, Christian; Gonzalez, Leticia (2018): Effect of DNA Environment on Electronically Excited States of Methylene Blue Evaluated by a Three-Layered QM/QM/MM ONIOM Scheme. In: Journal of Chemical Theory and Computation, Vol. 14, No. 8: pp. 4298-4308

Banerjee, Tanmay; Gottschling, Kerstin; Savasci, Goekcen; Ochsenfeld, Christian; Lotsch, Bettina V. (2018): H-2 Evolution with Covalent Organic Framework Photocatalysts. In: ACS Energy Letters, Vol. 3, No. 2: pp. 400-409 [PDF, 5MB]

Stegbauer, Linus; Zech, Sebastian; Savasci, Goekcen; Banerjee, Tanmay; Podjaski, Filip; Schwinghammer, Katharina; Ochsenfeld, Christian; Lotsch, Bettina V. (2018): Tailor-Made Photoconductive Pyrene-Based Covalent Organic Frameworks for Visible-Light Driven Hydrogen Generation. In: Advanced Energy Materials, Vol. 8, No. 24, 1703278 [PDF, 4MB]

Haase, Frederik; Troschke, Erik; Savasci, Gökcen; Banerjee, Tanmay; Duppel, Viola; Dörfler, Susanne; Grundei, Martin M. J.; Burow, Asbjörn M.; Ochsenfeld, Christian; Kaskel, Stefan; Lotsch, Bettina V. (2018): Topochemical conversion of an imine-into a thiazole-linked covalent organic framework enabling real structure analysis. In: Nature Communications, Vol. 9, 2600 [PDF, 7MB]

Graf, Daniel; Beuerle, Matthias; Schurkus, Henry F.; Luenser, Arne; Savasci, Goekcen; Ochsenfeld, Christian (2018): Accurate and Efficient Parallel Implementation of an Effective Linear-Scaling Direct Random Phase Approximation Method. In: Journal of Chemical Theory and Computation, Vol. 14, No. 5: pp. 2505-2515

Laqua, Henryk; Kussmann, Jörg; Ochsenfeld, Christian (2018): An improved molecular partitioning scheme for numerical quadratures in density functional theory. In: Journal of Chemical Physics, Vol. 149, No. 20, 204111

Kreppel, Andrea; Blank, Iris D.; Ochsenfeld, Christian (2018): Base-Independent DNA Base-Excision Repair of 8-Oxoguanine. In: Journal of the American Chemical Society, Vol. 140, No. 13: pp. 4522-4526

Laqua, Henryk; Kussmann, Jörg; Ochsenfeld, Christian (2018): Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization. In: Journal of Chemical Physics, Vol. 148, No. 12, 121101

Laqua, Henryk; Kussmann, Jörg; Ochsenfeld, Christian (2018): Efficient and Linear-Scaling Seminumerical Method for Local Hybrid Density Functionals. In: Journal of Chemical Theory and Computation, Vol. 14, No. 7: pp. 3451-3458

Beuerle, Matthias; Graf, Daniel; Schurkus, Henry F.; Ochsenfeld, Christian (2018): Efficient calculation of beyond RPA correlation energies in the dielectric matrix formalism. In: Journal of Chemical Physics, Vol. 148, No. 20, 204104

Glasbrenner, Michael; Vogler, Sigurd; Ochsenfeld, Christian (2018): Gauge-origin dependence in electronic g-tensor calculations. In: Journal of Chemical Physics, Vol. 148, No. 21, 214101

Beuerle, Matthias; Ochsenfeld, Christian (2018): Low-scaling analytical gradients for the direct random phase approximation using an atomic orbital formalism. In: Journal of Chemical Physics, Vol. 149, No. 24, 244111

Vogler, Sigurd; Savasci, Goekcen; Ludwig, Martin; Ochsenfeld, Christian (2018): Selected-Nuclei Method for the Computation of Hyperfine Coupling Constants within Second-Order Moller-Plesset Perturbation Theory. In: Journal of Chemical Theory and Computation, Vol. 14, No. 6: pp. 3014-3024

Beuerle, Matthias; Kussmann, Jörg; Ochsenfeld, Christian (2017): Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures. In: Journal of Chemical Physics, Vol. 146, No. 14, 144108

Beuerle, Matthias; Ochsenfeld, Christian (2017): Short-range second order screened exchange correction to RPA correlation energies. In: Journal of Chemical Physics, Vol. 147, No. 20, 204107

Peters, Laurens D. M.; Kussmann, Jörg; Ochsenfeld, Christian (2017): Efficient and Accurate Born-Oppenheimer Molecular Dynamics for Large Molecular Systems. In: Journal of Chemical theory and Computation, Vol. 13, No. 11: pp. 5479-5485

Kussmann, Jörg; Ochsenfeld, Christian (2017): Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods. In: Journal of Chemical theory and Computation, Vol. 13, No. 7: pp. 3153-3159

Egli, Jasmine; Siebler, Christiane; Maryasin, Boris; Erdmann, Roman S.; Bergande, Cedric; Ochsenfeld, Christian; Wennemers, Helma (2017): pH-Responsive Aminoproline-Containing Collagen Triple Helices. In: Chemistry-A European Journal, Vol. 23, No. 33: pp. 7938-7944

Kussmann, Jörg; Ochsenfeld, Christian (2017): Employing OpenCL to Accelerate Ab Initio Calculations on Graphics Processing Units. In: Journal of Chemical theory and Computation, Vol. 13, No. 6: pp. 2712-2716

Rossbach, Sven; Ochsenfeld, Christian (2017): Quantum-Chemical Study of the Discrimination against dNTP in the Nucleotide Addition Reaction in the Active Site of RNA Polymerase II. In: Journal of Chemical theory and Computation, Vol. 13, No. 4: pp. 1699-1705

Banerjee, Tanmay; Haase, Frederik; Savasci, Goekcen; Gottschling, Kerstin; Ochsenfeld, Christian; Lotsch, Bettina V. (2017): Single-Site Photocatalytic H-2 Evolution from Covalent Organic Frameworks with Molecular Cobaloxime Co-Catalysts. In: Journal of the American Chemical Society, Vol. 139, No. 45: pp. 16228-16234 [PDF, 2MB]

Haase, Frederik; Banerjee, Tanmay; Savasci, Gökcen; Ochsenfeld, Christian; Lotsch, Bettina V. (2017): Structure-property-activity relationships in a pyridine containing azine-linked covalent organic framework for photocatalytic hydrogen evolution. In: Faraday Discussions, Vol. 201: pp. 259-276

Thompson, Travis H.; Ochsenfeld, Christian (2017): Distance-including rigorous upper bounds and tight estimates for two-electron integrals over long- and short-range operators. In: Journal of Chemical Physics, Vol. 147, No. 14, 144101

Sundholm, Dage; Rauhalahti, Markus; Ozcan, Nergiz; Mera-Adasme, Raul; Kussmann, Jörg; Lünser, Arne; Ochsenfeld, Christian (2017): Nuclear Magnetic Shieldings of Stacked Aromatic and Antiaromatic Molecules. In: Journal of Chemical theory and Computation, Vol. 13, No. 5: pp. 1952-1962

Moore, Kevin B.; Sadeghian, Keyarash; Sherrill, C. David; Ochsenfeld, Christian; Schäfer, Henry F. (2017): C-H center dot center dot center dot O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment. In: Journal of Chemical theory and Computation, Vol. 13, No. 11: pp. 5379-5395

Schurkus, Henry F.; Lünser, Arne; Ochsenfeld, Christian (2017): Communication: Almost error-free resolution-of-the-identity correlation methods by null space removal of the particle-hole interactions. In: Journal of Chemical Physics, Vol. 146, No. 21, 211106

Vogler, Sigurd; Ludwig, Martin; Maurer, Marina; Ochsenfeld, Christian (2017): Low-scaling first-order properties within second-order Moller-Plesset perturbation theory using Cholesky decomposed density matrices. In: Journal of Chemical Physics, Vol. 147, No. 2, 24101

Lünser, Arne; Schurkus, Henry F.; Ochsenfeld, Christian (2017): Vanishing-Overhead Linear-Scaling Random Phase Approximation by Cholesky Decomposition and an Attenuated Coulomb-Metric. In: Journal of Chemical theory and Computation, Vol. 13, No. 4: pp. 1647-1655

Roßbach, Sven; Ochsenfeld, Christian (2017): Influence of Coupling and Embedding Schemes on QM Size Convergence in QM/MM Approaches for the Example of a Proton Transfer in DNA. In: Journal of Chemical theory and Computation, Vol. 13, No. 3: pp. 1102-1107

Gauss, Jürgen; Ochsenfeld, Christian (2017): Reinhart Ahlrichs (1940-2016) Obituary. In: Angewandte Chemie-international Edition, Vol. 56, No. 1: pp. 37-38

Arras, Janet; Eichele, Klaus; Maryasin, Boris; Schubert, Hartmut; Ochsenfeld, Christian; Wesemann, Lars (2016): Intermolecular Sn-119,P-31 Through-Space Spin-Spin Coupling in a Solid Bivalent Tin Phosphido Complex. In: Inorganic Chemistry, Vol. 55, No. 9: pp. 4669-4675

Taenzler, Phillip Johannes; Sadeghian, Keyarash; Ochsenfeld, Christian (2016): A Dynamic Equilibrium of Three Hydrogen-Bond Conformers Explains the NMR Spectrum of the Active Site of Photoactive Yellow Protein. In: Journal of Chemical theory and Computation, Vol. 12, No. 10: pp. 5170-5178

Schurkus, Henry F.; Ochsenfeld, Christian (2016): Communication: An effective linear-scaling atomic-orbital reformulation of the random-phase approximation using a contracted double-Laplace transformation. In: Journal of Chemical Physics, Vol. 144, No. 3, 31101

Luenser, Arne; Kussmann, Jörg; 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, Vol. 145, No. 12, 124103

Vyas, Vijay S.; Vishwakarma, Medhavi; Moudrakovski, Igor; Haase, Frederik; Savasci, Gökcen; Ochsenfeld, Christian; Spatz, Joachim P.; Lotsch, Bettina V. (2016): Exploiting Noncovalent Interactions in an Imine-Based Covalent Organic Framework for Quercetin Delivery. In: Advanced Materials, Vol. 28, No. 39: pp. 8749-8754

Mera-Adasme, Raúl; Erdmann, Hannes; Bereźniak, Tomasz; Ochsenfeld, Christian (2016): Destabilization of the metal site as a hub for the pathogenic mechanism of five ALS-linked mutants of copper, zinc superoxide dismutase. In: Metallomics, Vol. 8, No. 10: pp. 1141-1150

Vyas, Vijay S.; Haase, Frederik; Stegbauer, Linus; Savasci, Goekcen; Podjaski, Filip; Ochsenfeld, Christian; Lotsch, Bettina V. (2015): A tunable azine covalent organic framework platform for visible light-induced hydrogen generation. In: Nature Communications, Vol. 6, 8508 [PDF, 2MB]

Blank, Iris D.; Sadeghian, Keyarash; Ochsenfeld, Christian (2015): A Base-Independent Repair Mechanism for DNA Glycosylase-No Discrimination Within the Active Site. In: Scientific Reports, Vol. 5, 10369 [PDF, 849kB]

Siebler, Christiane; Maryasin, Boris; Kuemin, Michael; Erdmann, Roman S.; Rigling, Carla; Grünenfelder, Claudio; Ochsenfeld, Christian; Wennemers, Helma (2015): Importance of dipole moments and ambient polarity for the conformation of Xaa–Pro moieties – a combined experimental and theoretical study. In: Chemical Science, Vol. 6, No. 12: pp. 6725-6730

Flaig, Denis; Ochsenfeld, Christian (2013): An extrapolation method for the efficient calculation of molecular response properties within Born-Oppenheimer molecular dynamics. In: Physical Chemistry Chemical Physics, Vol. 15, No. 23: pp. 9392-9396 [PDF, 1MB]

This list was generated on Fri Oct 22 03:09:04 2021 CEST.