Search Results - "Ochsenfeld, Christian"

A tunable azine covalent organic framework platform for visible light-induced hydrogen generation by Vyas, Vijay S., Haase, Frederik, Stegbauer, Linus, Savasci, Gökcen, Podjaski, Filip, Ochsenfeld, Christian, Lotsch, Bettina V.

“…Hydrogen evolution from photocatalytic reduction of water holds promise as a sustainable source of carbon-free energy. Covalent organic frameworks (COFs)…”
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Computational Design and Synthesis of a Deeply Red-Shifted and Bistable Azobenzene by Konrad, David B, Savasci, Gökcen, Allmendinger, Lars, Trauner, Dirk, Ochsenfeld, Christian, Ali, Ahmed M

“…We computationally dissected the electronic and geometrical influences of ortho-chlorinated azobenzenes on their photophysical properties. X-ray analysis…”
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Tailor‐Made Photoconductive Pyrene‐Based Covalent Organic Frameworks for Visible‐Light Driven Hydrogen Generation by Stegbauer, Linus, Zech, Sebastian, Savasci, Gökcen, Banerjee, Tanmay, Podjaski, Filip, Schwinghammer, Katharina, Ochsenfeld, Christian, Lotsch, Bettina V.

“…Covalent organic frameworks (COFs) have emerged as a new class of crystalline porous polymers displaying molecular tunability combined with structural…”
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Sustained Solar H2 Evolution from a Thiazolo[5,4‑d]thiazole-Bridged Covalent Organic Framework and Nickel-Thiolate Cluster in Water by Biswal, Bishnu P, Vignolo-González, Hugo A, Banerjee, Tanmay, Grunenberg, Lars, Savasci, Gökcen, Gottschling, Kerstin, Nuss, Jürgen, Ochsenfeld, Christian, Lotsch, Bettina V

“…Solar hydrogen (H2) evolution from water utilizing covalent organic frameworks (COFs) as heterogeneous photosensitizers has gathered significant momentum by…”
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Pre-selective screening for matrix elements in linear-scaling exact exchange calculations by Kussmann, Jörg, Ochsenfeld, Christian

“…We present a simple but accurate preselection method based on Schwarz integral estimates to determine the significant elements of the exact exchange matrix…”
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Rational Design of Covalent Cobaloxime–Covalent Organic Framework Hybrids for Enhanced Photocatalytic Hydrogen Evolution by Gottschling, Kerstin, Savasci, Gökcen, Vignolo-González, Hugo, Schmidt, Sandra, Mauker, Philipp, Banerjee, Tanmay, Rovó, Petra, Ochsenfeld, Christian, Lotsch, Bettina V

“…Covalent organic frameworks (COFs) display a unique combination of chemical tunability, structural diversity, high porosity, nanoscale regularity, and thermal…”
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Exploiting Noncovalent Interactions in an Imine-Based Covalent Organic Framework for Quercetin Delivery by Vyas, Vijay S., Vishwakarma, Medhavi, Moudrakovski, Igor, Haase, Frederik, Savasci, Gökcen, Ochsenfeld, Christian, Spatz, Joachim P., Lotsch, Bettina V.

“…Covalent organic frameworks (COFs) are a new class of nanoporous polymeric vector showing promise as drug‐delivery vehicles with high loading capacity and…”
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Amine-Linked Covalent Organic Frameworks as a Platform for Postsynthetic Structure Interconversion and Pore-Wall Modification by Grunenberg, Lars, Savasci, Gökcen, Terban, Maxwell W, Duppel, Viola, Moudrakovski, Igor, Etter, Martin, Dinnebier, Robert E, Ochsenfeld, Christian, Lotsch, Bettina V

“…Covalent organic frameworks have emerged as a powerful synthetic platform for installing and interconverting dedicated molecular functions on a crystalline…”
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Topochemical conversion of an imine- into a thiazole-linked covalent organic framework enabling real structure analysis by 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.

“…Stabilization of covalent organic frameworks (COFs) by post-synthetic locking strategies is a powerful tool to push the limits of COF utilization, which are…”
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Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units by Laqua, Henryk, Thompson, Travis H, Kussmann, Jörg, Ochsenfeld, Christian

“…We present a highly efficient and asymptotically linear-scaling graphic processing unit accelerated seminumerical exact-exchange method (sn-LinK). We go beyond…”
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Efficient and Linear-Scaling Seminumerical Method for Local Hybrid Density Functionals by Laqua, Henryk, Kussmann, Jörg, Ochsenfeld, Christian

“…Local hybrid functionals, that is, functionals with local dependence on the exact exchange energy density, generalize the popular class of global hybrid…”
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Fully Automated Generation of Prebiotically Relevant Reaction Networks from Optimized Nanoreactor Simulations by Stan, Alexandra, Esch, Beatriz von der, Ochsenfeld, Christian

“…The nanoreactor approach first introduced by the group of Martı́nez [Wang et al. Nat. Chem. 2014, 6, 1044–1048] has recently attracted much attention because…”
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Tunable Water and CO2 Sorption Properties in Isostructural Azine-Based Covalent Organic Frameworks through Polarity Engineering by Stegbauer, Linus, Hahn, Maximilian W, Jentys, Andreas, Savasci, Gökcen, Ochsenfeld, Christian, Lercher, Johannes A, Lotsch, Bettina V

“…The use of covalent organic frameworks (COFs) in environmental settings such as atmospheric water capture or CO2 separation under realistic pre- and…”
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Unraveling the Base Excision Repair Mechanism of Human DNA Glycosylase by Sadeghian, Keyarash, Ochsenfeld, Christian

“…Human DNA glycosylase, hOGG1, is known to perform DNA repair by cleaving oxidized guanine (8OG) from the DNA. Despite numerous experimental and theoretical…”
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Sub-stoichiometric 2D covalent organic frameworks from tri- and tetratopic linkers by Banerjee, Tanmay, Haase, Frederik, Trenker, Stefan, Biswal, Bishnu P., Savasci, Gökcen, Duppel, Viola, Moudrakovski, Igor, Ochsenfeld, Christian, Lotsch, Bettina V.

“…Covalent organic frameworks (COFs) are typically designed by breaking down the desired network into feasible building blocks - either simple and highly…”
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Conductivity Mechanism in Ionic 2D Carbon Nitrides: From Hydrated Ion Motion to Enhanced Photocatalysis by Kröger, Julia, Podjaski, Filip, Savasci, Gökcen, Moudrakovski, Igor, Jiménez‐Solano, Alberto, Terban, Maxwell W., Bette, Sebastian, Duppel, Viola, Joos, Markus, Senocrate, Alessandro, Dinnebier, Robert, Ochsenfeld, Christian, Lotsch, Bettina V.

“…Carbon nitrides are among the most studied materials for photocatalysis; however, limitations arise from inefficient charge separation and transport within the…”
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Linear-scaling self-consistent field methods for large molecules by Kussmann, Jörg, Beer, Matthias, Ochsenfeld, Christian

“…Over the last decades, linear‐scaling quantum–chemical methods (QM) have become an important tool for studying large molecular systems, so that already with…”
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Effects of Terminal Functional Groups on the Stability of the Polyproline II Structure: A Combined Experimental and Theoretical Study by Kuemin, Michael, Schweizer, Sabine, Ochsenfeld, Christian, Wennemers, Helma

“…The conformational stability of the polyproline II (PPII) helix with respect to the functional groups at the C- and N-termini was examined both experimentally…”
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Understanding disorder and linker deficiency in porphyrinic zirconium-based metal–organic frameworks by resolving the Zr8O6 cluster conundrum in PCN-221 by Koschnick, Charlotte, Stäglich, Robert, Scholz, Tanja, Terban, Maxwell W., von Mankowski, Alberto, Savasci, Gökcen, Binder, Florian, Schökel, Alexander, Etter, Martin, Nuss, Jürgen, Siegel, Renée, Germann, Luzia S., Ochsenfeld, Christian, Dinnebier, Robert E., Senker, Jürgen, Lotsch, Bettina V.

“…Porphyrin-based metal–organic frameworks (MOFs), exemplified by MOF-525, PCN-221, and PCN-224, are promising systems for catalysis, optoelectronics, and solar…”
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Linear-scaling atomic orbital-based second-order Møller-Plesset perturbation theory by rigorous integral screening criteria by Doser, Bernd, Lambrecht, Daniel S, Kussmann, Jörg, Ochsenfeld, Christian

“…A Laplace-transformed second-order Moller-Plesset perturbation theory (MP2) method is presented, which allows to achieve linear scaling of the computational…”
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