Publikationen von Ochsenfeld, Christian

Zur erweiterten Suche

Eine Ebene höher

Gruppiert nach: Dokumententyp | Veröffentlichungsdatum

Springe zu: Zeitschriftenartikel

Anzahl der Publikationen: 100

Zeitschriftenartikel

Peschel, Martin T.

; Kussmann, Jörg

; Ochsenfeld, Christian

und Vivie-Riedle, Regina de

(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]

Dietschreit, Johannes C. B.; Diestler, Dennis J. und Ochsenfeld, Christian (2022): How to obtain reaction free energies from free-energy profiles. In: Journal of Chemical Physics, Bd. 156, Nr. 11, 114105

Dass, Avinash Vicholous; Wunnava, Sreekar; Langlais, Juliette; Esch, Beatriz von der; Krusche, Maik; Ufer, Lennard; Chrisam, Nico; Dubini, Romeo C. A.; Gartner, Florian; Angerpointner, Severin; Dirscherl, Christina F.; Rovo, Petra; Mast, Christof B.; Sponer, Judit E.; Ochsenfeld, Christian; Frey, Erwin und Braun, Dieter (2022): RNA Oligomerisation without Added Catalyst from 2 ',3 '-Cyclic Nucleotides by Drying at Air-Water Interfaces. In: Chemsystemschem [PDF, 860kB]

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 und Lotsch, Bettina V. (2022): Conductivity Mechanism in Ionic 2D Carbon Nitrides: From Hydrated Ion Motion to Enhanced Photocatalysis. In: Advanced Materials, Bd. 34, Nr. 7, 2107061

Glas, Carina; Naydenova, Eli; Lechner, Severin; Woessner, Nathalie; Yang, Liu; Dietschreit, Johannes C. B.; Sun, Hongyan; Jung, Manfred; Kuster, Bernhard; Ochsenfeld, Christian und Bracher, Franz (2022): Development of hetero-triaryls as a new chemotype for subtype-selective and potent Sirt5 inhibition. In: European Journal of Medicinal Chemistry, Bd. 240, 114594

Dietschreit, Johannes C. B.; Esch, Beatriz von der und Ochsenfeld, Christian (2022): Exponential averaging versus umbrella sampling for computing the QM/MM free energy barrier of the initial step of the desuccinylation reaction catalyzed by sirtuin 5. In: Physical Chemistry, Chemical Physics (PCCP), Bd. 24, Nr. 13: S. 7723-7731

Hulm, Andreas; Dietschreit, Johannes C. B. und Ochsenfeld, Christian (2022): Statistically optimal analysis of the extended-system adaptive biasing force (eABF) method. In: Journal of Chemical Physics, Bd. 157, Nr. 2, 24110

Dietschreit, Johannes C. B.; Diestler, Dennis J. J.; Hulm, Andreas; Ochsenfeld, Christian und Gomez-Bombarelli, Rafael (2022): From free-energy profiles to activation free energies. In: Journal of Chemical Physics, Bd. 157, Nr. 8, 84113

Bangerter, Felix H.; Glasbrenner, Michael und Ochsenfeld, Christian (2022): Tensor-Hypercontracted MP2 First Derivatives: Runtime and Memory Efficient Computation of Hyperfine Coupling Constants. In: Journal of Chemical Theory and Computation, Bd. 18, Nr. 9: S. 5233-5245

Urban, Lars; Laqua, Henryk und Ochsenfeld, Christian (2022): Highly Efficient and Accurate Computation of Multiple Orbital Spaces Spanning Fock Matrix Elements on Central and Graphics Processing Units for Application in F12 Theory. In: Journal of Chemical Theory and Computation, Bd. 18, Nr. 7: S. 4218-4228

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

Drontschenko, Viktoria; Graf, Daniel; Laqua, Henryk und Ochsenfeld, Christian (2022): Efficient Method for the Computation of Frozen-Core Nuclear Gradients within the Random Phase Approximation. In: Journal of Chemical Theory and Computation, Bd. 18, Nr. 12: S. 7359-7372

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

Demapan, Darren; Kussmann, Joerg; Ochsenfeld, Christian und Cui, Qiang (2022): Factors That Determine the Variation of Equilibrium and Kinetic Properties of QM/MM Enzyme Simulations: QM Region, Conformation, and Boundary Condition. In: Journal of Chemical Theory and Computation, Bd. 18, Nr. 4: S. 2530-2542

Stan, Alexandra; Esch, Beatriz von der und Ochsenfeld, Christian (2022): Fully Automated Generation of Prebiotically Relevant Reaction Networks from Optimized Nanoreactor Simulations. In: Journal of Chemical Theory and Computation, Bd. 18, Nr. 11: S. 6700-6712

Koschnick, Charlotte; Stäglich, Robert; Scholz, Tanja; Terban, Maxwell W.; Mankowski, Alberto von; Savasci, Gokcen; Binder, Florian; Schökel, Alexander; Etter, Martin; Nuss, Jürgen; Siegel, Renee; Germann, Luzia S.; Ochsenfeld, Christian; Dinnebier, Robert E.; Senker, Jürgen und Lotsch, Bettina V. (2021): Understanding disorder and linker deficiency in porphyrinic zirconium-based metal-organic frameworks by resolving the Zr8O6 cluster conundrum in PCN-221. In: Nature Communications, Bd. 12, Nr. 1, 3099

Bangerter, Felix H.; Glasbrenner, Michael und Ochsenfeld, Christian (2021): Low-Scaling Tensor Hypercontraction in the Cholesky Molecular Orbital Basis Applied to Second-Order Moller-Plesset Perturbation Theory. In: Journal of Chemical Theory and Computation, Bd. 17, Nr. 1: S. 211-221

Drontschenko, Viktoria; Graf, Daniel; Laqua, Henryk und Ochsenfeld, Christian (2021): Lagrangian-Based Minimal-Overhead Batching Scheme for the Efficient Integral-Direct Evaluation of the RPA Correlation Energy. In: Journal of Chemical Theory and Computation, Bd. 17, Nr. 9: S. 5623-5634

Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Feng, Xintian; Lee, Joonho; Mao, Yuezhi; Mardirossian, Narbe; Pokhilko, Pavel; White, Alec F.; Coons, Marc P.; Dempwolff, Adrian L.; Gan, Zhengting; Hait, Diptarka; Horn, Paul R.; Jacobson, Leif D.; Kaliman, Ilya; Kussmann, Jorg; Lange, Adrian W.; Lao, Ka Un; Levine, Daniel S.; Liu, Jie; McKenzie, Simon C.; Morrison, Adrian F.; Nanda, Kaushik D.; Plasser, Felix; Rehn, Dirk R.; Vidal, Marta L.; You, Zhi-Qiang; Zhu, Ying; Alam, Bushra; Albrecht, Benjamin J.; Aldossary, Abdulrahman; Alguire, Ethan; Andersen, Josefine H.; Athavale, Vishikh; Barton, Dennis; Begam, Khadiza; Behn, Andrew; Bellonzi, Nicole; Bernard, Yves A.; Berquist, Eric J.; Burton, Hugh G. A.; Carreras, Abel; Carter-Fenk, Kevin; Chakraborty, Romit; Chien, Alan D.; Closser, Kristina D.; Cofer-Shabica, Vale; Dasgupta, Saswata; de Wergifosse, Marc; Deng, Jia; Diedenhofen, Michael; Do, Hainam; Ehlert, Sebastian; Fang, Po-Tung; Fatehi, Shervin; Feng, Qingguo; Friedhoff, Triet; Gayvert, James; Ge, Qinghui; Gidofalvi, Gergely; Goldey, Matthew; Gomes, Joe; Gonzalez-Espinoza, Cristina E.; Gulania, Sahil; Gunina, Anastasia O.; Hanson-Heine, Magnus W. D.; Harbach, Phillip H. P.; Hauser, Andreas; Herbst, Michael F.; Vera, Mario Hernandez; Hodecker, Manuel; Holden, Zachary C.; Houck, Shannon; Huang, Xunkun; Hui, Kerwin; Huynh, Bang C.; Ivanov, Maxim; Jasz, Adam; Ji, Hyunjun; Jiang, Hanjie; Kaduk, Benjamin; Kaehler, Sven; Khistyaev, Kirill; Kim, Jaehoon; Kis, Gergely; Klunzinger, Phil; Koczor-Benda, Zsuzsanna; Koh, Joong Hoon; Kosenkov, Dimitri; Koulias, Laura; Kowalczyk, Tim; Krauter, Caroline M.; Kue, Karl; Kunitsa, Alexander; Kus, Thomas; Ladjanszki, Istvan; Landau, Arie; Lawler, Keith V.; Lefrancois, Daniel; Lehtola, Susi; Li, Run R.; Li, Yi-Pei; Liang, Jiashu; Liebenthal, Marcus; Lin, Hung-Hsuan; Lin, You-Sheng; Liu, Fenglai; Liu, Kuan-Yu; Loipersberger, Matthias; Luenser, Arne; Manjanath, Aaditya; Manohar, Prashant; Mansoor, Erum; Manzer, Sam F.; Mao, Shan-Ping; Marenich, Aleksandr V.; Markovich, Thomas; Mason, Stephen; Maurer, Simon A.; McLaughlin, Peter F.; Menger, Maximilian F. S. J.; Mewes, Jan-Michael; Mewes, Stefanie A.; Morgante, Pierpaolo; Mullinax, J. Wayne; Oosterbaan, Katherine J.; Paran, Garrette; Paul, Alexander C.; Paul, Suranjan K.; Pavosevic, Fabijan; Pei, Zheng; Prager, Stefan; Proynov, Emil I.; Rak, Adam; Ramos-Cordoba, Eloy; Rana, Bhaskar; Rask, Alan E.; Rettig, Adam; Richard, Ryan M.; Rob, Fazle; Rossomme, Elliot; Scheele, Tarek; Scheurer, Maximilian; Schneider, Matthias; Sergueev, Nickolai; Sharada, Shaama M.; Skomorowski, Wojciech; Small, David W.; Stein, Christopher J.; Su, Yu-Chuan; Sundstrom, Eric J.; Tao, Zhen; Thirman, Jonathan; Tornai, Gabor J.; Tsuchimochi, Takashi; Tubman, Norm M.; Veccham, Srimukh Prasad; Vydrov, Oleg; Wenzel, Jan; Witte, Jon; Yamada, Atsushi; Yao, Kun; Yeganeh, Sina; Yost, Shane R.; Zech, Alexander; Zhang, Igor Ying; Zhang, Xing; Zhang, Yu; Zuev, Dmitry; Aspuru-Guzik, Alan; Bell, Alexis T.; Besley, Nicholas A.; Bravaya, Ksenia B.; Brooks, Bernard R.; Casanova, David; Chai, Jeng-Da; Coriani, Sonia; Cramer, Christopher J.; Cserey, Gyorgy; DePrince, A. Eugene; DiStasio, Robert A.; Dreuw, Andreas; Dunietz, Barry D.; Furlani, Thomas R.; Goddard, William A.; Hammes-Schiffer, Sharon; Head-Gordon, Teresa; Hehre, Warren J.; Hsu, Chao-Ping; Jagau, Thomas-C; Jung, Yousung; Klamt, Andreas; Kong, Jing; Lambrecht, Daniel S.; Liang, WanZhen; Mayhall, Nicholas J.; McCurdy, C. William; Neaton, Jeffrey B.; Ochsenfeld, Christian; Parkhill, John A.; Peverati, Roberto; Rassolov, Vitaly A.; Shao, Yihan; Slipchenko, Lyudmila; Stauch, Tim; Steele, Ryan P.; Subotnik, Joseph E.; Thom, Alex J. W.; Tkatchenko, Alexandre; Truhlar, Donald G.; Voorhis, Troy van; Wesolowski, Tomasz A.; Whaley, K. Birgitta; Woodcock, H. Lee; Zimmerman, Paul M.; Faraji, Shirin; Gill, Peter M. W.; Head-Gordon, Martin; Herbert, John M. und Krylov, Anna I. (2021): Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. In: Journal of Chemical Physics, Bd. 155, Nr. 8, 84801

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

Glasbrenner, Michael; Graf, Daniel und Ochsenfeld, Christian (2021): Benchmarking the Accuracy of the Direct Random Phase Approximation and sigma-Functionals for NMR Shieldings. In: Journal of Chemical Theory and Computation, Bd. 18, Nr. 1: S. 192-205

Glasbrenner, Michael; Vogler, Sigurd und Ochsenfeld, Christian (2021): Efficient low-scaling computation of NMR shieldings at the second-order Moller-Plesset perturbation theory level with Cholesky-decomposed densities and an attenuated Coulomb metric. In: Journal of Chemical Physics, Bd. 155, Nr. 22, 224107

Kreppel, Andrea und Ochsenfeld, Christian (2021): The Enzymatic Decarboxylation Mechanism of 5-Carboxy Uracil: A Comprehensive Quantum Chemical Study. In: Journal of Chemical Theory and Computation, Bd. 17, Nr. 1: S. 96-104

Kröger, Julia; Jimenez-Solano, Alberto; Savasci, Gökcen; Lau, Vincent W. h.; Duppel, Viola; Moudrakovski, Igor; Küster, Kathrin; Scholz, Tanja; Gouder, Andreas; Schreiber, Marie-Luise; Podjaski, Filip; Ochsenfeld, Christian und Lotsch, Bettina V. (2021): Morphology Control in 2D Carbon Nitrides: Impact of Particle Size on Optoelectronic Properties and Photocatalysis. In: Advanced Functional Materials, Bd. 31, Nr. 28, 2102468

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

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

Trenker, Stefan; Grunenberg, Lars; Banerjee, Tanmay; Savasci, Gokcen; Poller, Laura M.; Muggli, Katharina I. M.; Haase, Frederik; Ochsenfeld, Christian und Lotsch, Bettina (2021): A flavin-inspired covalent organic framework for photocatalytic alcohol oxidation. In: Chemical Science, Bd. 12, Nr. 45: S. 15143-15150

Grunenberg, Lars; Savasci, Goekcen; Terban, Maxwell W.; Duppel, Viola; Moudrakovski, Igor; Etter, Martin; Dinnebier, Robert E.; Ochsenfeld, Christian und Lotsch, Bettina V. (2021): Amine-Linked Covalent Organic Frameworks as a Platform for Postsynthetic Structure Interconversion and Pore-Wall Modification. In: Journal of the American Chemical Society, Bd. 143, Nr. 9: S. 3430-3438

Peters, Laurens D. M.

; Kussmann, Jörg

und Ochsenfeld, Christian

(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]

Kreppel, Andrea; Graf, Daniel; Laqua, Henryk und Ochsenfeld, Christian (2020): Range-Separated Density-Functional Theory in Combination with the Random Phase Approximation: An Accuracy Benchmark. In: Journal of Chemical Theory and Computation, Bd. 16, Nr. 5: S. 2985-2994

Peters, Laurens D. M.

; Kussmann, Jörg

und Ochsenfeld, Christian

(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]

Dietschreit, Johannes C. B.; Wagner, Annika; Le, T. Anh; Klein, Philipp; Schindelin, Hermann; Opatz, Till; Engels, Bernd; Hellmich, Ute A. und Ochsenfeld, Christian

(2020): Predicting 19F NMR Chemical Shifts: A Combined Computational and Experimental Study of a Trypanosomal Oxidoreductase–Inhibitor Complex. In: Angewandte Chemie, Bd. 59, Nr. 31: S. 12669-12673 [PDF, 1MB]

Maschita, Johannes; Banerjee, Tanmay; Savasci, Goekcen; Haase, Frederik; Ochsenfeld, Christian und Lotsch, Bettina V. (2020): Ionothermal Synthesis of Imide‐Linked Covalent Organic Frameworks. In: Angewandte Chemie, Bd. 132, Nr. 36: S. 15880-15888 [PDF, 2MB]

Glas, Carina; Dietschreit, Johannes C. B.; Woessner, Nathalie; Urban, Lars; Ghazy, Ehab; Sippl, Wolfgang; Jung, Manfred; Ochsenfeld, Christian und Bracher, Franz (2020): Identification of the subtype-selective Sirt5 inhibitor balsalazide through systematic SAR analysis and rationalization via theoretical investigations. In: European Journal of Medicinal Chemistry, Bd. 206, 112676

Kroeger, Julia; Jimenez-Solano, Alberto; Savasci, Gokcen; Rovo, Petra; Moudrakovski, Igor; Kuester, Kathrin; Schlomberg, Hendrik; Vignolo-Gonzalez, Hugo A.; Duppel, Viola; Grunenberg, Lars; Dayan, Cem B.; Sitti, Metin; Podjaski, Filip; Ochsenfeld, Christian und Lotsch, Bettina V. (2020): Interfacial Engineering for Improved Photocatalysis in a Charge Storing 2D Carbon Nitride: Melamine Functionalized Poly(heptazine imide). In: Advanced Energy Materials, Bd. 11, Nr. 6, 2003016

Maschita, Johannes; Banerjee, Tanmay; Savasci, Goekcen; Haase, Frederik; Ochsenfeld, Christian und Lotsch, Bettina (2020): Ionothermal Synthesis of Imide-Linked Covalent Organic Frameworks. In: Angewandte Chemie-International Edition, Bd. 59, Nr. 36: S. 15750-15758

Glasbrenner, Michael; Graf, Daniel und Ochsenfeld, Christian (2020): Efficient Reduced-Scaling Second-Order Moller-Plesset Perturbation Theory with Cholesky-Decomposed Densities and an Attenuated Coulomb Metric. In: Journal of Chemical Theory and Computation, Bd. 16, Nr. 11: S. 6856-6868

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

Egli, Jasmine; Schnitzer, Tobias; Dietschreit, Johannes C. B.; Ochsenfeld, Christian und Wennemers, Helma (2020): Why Proline? Influence of Ring-Size on the Collagen Triple Helix. In: Organic Letters, Bd. 22, Nr. 2: S. 348-351

Graf, Daniel und Ochsenfeld, Christian (2020): A range-separated generalized Kohn-Sham method including a long-range nonlocal random phase approximation correlation potential. In: Journal of Chemical Physics, Bd. 153, Nr. 24, 244118

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

Gottschling, Kerstin; Savasci, Goekcen; Vignolo-González, Hugo A.; Schmidt, Sandra; Mauker, Philipp; Banerjee, Tanmay; Rovo, Petra; Ochsenfeld, Christian und 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, Bd. 142, Nr. 28: S. 12146-12156 [PDF, 4MB]

Konrad, David B.; Savasci, Gökcen; Allmendinger, Lars; Trauner, Dirk; Ochsenfeld, Christian

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]

Biswal, Bishnu Prasad; Vignolo-González, Hugo A.; Banerjee, Tanmay; Grunenberg, Lars; Savasci, Gökcen; Gottschling, Kerstin; Nuss, Jürgen; Ochsenfeld, Christian und Lotsch, Bettina V. (20. Juni 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, Bd. 141, Nr. 28: S. 11082-11092 [PDF, 4MB]

Gottschling, Kerstin; Stegbauer, Linus; Savasci, Gökcen; Prisco, Nathan A.; Berkson, Zachariah; Ochsenfeld, Christian; Chmelka, Bradley F. und Lotsch, Bettina V. (13. Februar 2019): Molecular Insights into Carbon Dioxide Sorption in Hydrazone-Based Covalent Organic Frameworks with Tertiary Amine Moieties. In: Chemistry of Materials, Bd. 31, Nr. 6: S. 1946-1955 [PDF, 3MB]

Peters, Laurens D. M.; Kussmann, Jörg und Ochsenfeld, Christian

(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]

Thompson, Travis H. und Ochsenfeld, Christian (2019): Integral partition bounds for fast and effective screening of general one-, two-, and many-electron integrals. In: Journal of Chemical Physics, Bd. 150, Nr. 4, 044101

Sayasci, Gokcen; Borges-Martinez, Merlys; Berger, Raphael J. F.; Ochsenfeld, Christian und Mera-Adasm, Raul (2019): A comparison of computational methodologies for the structural modelling of biologically relevant zinc complexes. In: Journal of Molecular Modeling, Bd. 25, Nr. 9, 258

Glasbrenner, Michael; Vogler, Sigurd und Ochsenfeld, Christian (2019): Linear and sublinear scaling computation of the electronic g-tensor at the density functional theory level. In: Journal of Chemical Physics, Bd. 150, Nr. 2, 024104

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

Naydenova, Eli; Dietschreit, Johannes C. B. und Ochsenfeld, Christian (2019): Reaction Mechanism for the N-Glycosidic Bond Cleavage of 5-Formylcytosine by Thymine DNA Glycosylase. In: Journal of Physical Chemistry B, Bd. 123, Nr. 19: S. 4173-4179

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

Taenzler, Phillip Johannes; Sadeghian, Keyarash und Ochsenfeld, Christian (2019): Theoretical investigations of the hydrogen bond in a tetraamido/diamino quaternized macrocycle. In: Molecular Physics, Bd. 117, Nr. 9-12: S. 1276-1286

Kessler, Fabian K.; Burow, AsbJörn M.; Savasci, Goekcen; Rosenthal, Tobias; Schultz, Peter; Wirnhier, Eva; Oeckler, Oliver; Ochsenfeld, Christian und Schnick, Wolfgang (2019): Structure Elucidation of a Melam-Melem Adduct by a Combined Approach of Synchrotron X-ray Diffraction and DFT Calculations. In: Chemistry-A European Journal, Bd. 25, Nr. 35: S. 8415-8424

Graf, Daniel; Beuerle, Matthias und Ochsenfeld, Christian (2019): Low-Scaling Self-Consistent Minimization of a Density Matrix Based Random Phase Approximation Method in the Atomic Orbital Space. In: Journal of Chemical Theory and Computation, Bd. 15, Nr. 8: S. 4468-4477

Naydenova, Eli; Rossbach, Sven und Ochsenfeld, Christian (2019): QM/MM Study of the Uracil DNA Glycosylase Reaction Mechanism: A Competition between Asp145 and His148. In: Journal of Chemical Theory and Computation, Bd. 15, Nr. 8: S. 4344-4350

Thompson, Travis H.; Ochsenfeld, Christian und Jagau, Thomas-C. (2019): A Schwarz inequality for complex basis function methods in non-Hermitian quantum chemistry. In: Journal of Chemical Physics, Bd. 151, Nr. 18, 184104

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

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

Schlomberg, Hendrik; Kroeger, Julia; Savasci, Goekcen; Bette, Sebastian; Moudrakovski, Igor; Duppel, Viola; Podjaski, Filip; Siegel, Renee; Senker, Jürgen; Dinnebier, R. E.; Ochsenfeld, Christian und Lotsch, Bettina V. (2019): Structural Insights into Poly(Heptazine Imides): A Light-Storing Carbon Nitride Material for Dark Photocatalysis. In: Chemistry of Materials, Bd. 31, Nr. 18: S. 7478-7486 [PDF, 4MB]

Banerjee, Tanmay; Gottschling, Kerstin; Savasci, Goekcen; Ochsenfeld, Christian und Lotsch, Bettina V. (2018): H-2 Evolution with Covalent Organic Framework Photocatalysts. In: ACS Energy Letters, Bd. 3, Nr. 2: S. 400-409 [PDF, 5MB]

Nogueira, Juan J.; Rassbach, Sven; Ochsenfeld, Christian und 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, Bd. 14, Nr. 8: S. 4298-4308

Stegbauer, Linus; Zech, Sebastian; Savasci, Goekcen; Banerjee, Tanmay; Podjaski, Filip; Schwinghammer, Katharina; Ochsenfeld, Christian und Lotsch, Bettina V. (2018): Tailor-Made Photoconductive Pyrene-Based Covalent Organic Frameworks for Visible-Light Driven Hydrogen Generation. In: Advanced Energy Materials, Bd. 8, Nr. 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 und Lotsch, Bettina V. (2018): Topochemical conversion of an imine-into a thiazole-linked covalent organic framework enabling real structure analysis. In: Nature Communications, Bd. 9, 2600 [PDF, 7MB]

Graf, Daniel; Beuerle, Matthias; Schurkus, Henry F.; Luenser, Arne; Savasci, Goekcen und 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, Bd. 14, Nr. 5: S. 2505-2515

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

Kreppel, Andrea; Blank, Iris D. und Ochsenfeld, Christian (2018): Base-Independent DNA Base-Excision Repair of 8-Oxoguanine. In: Journal of the American Chemical Society, Bd. 140, Nr. 13: S. 4522-4526

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

Beuerle, Matthias; Graf, Daniel; Schurkus, Henry F. und Ochsenfeld, Christian (2018): Efficient calculation of beyond RPA correlation energies in the dielectric matrix formalism. In: Journal of Chemical Physics, Bd. 148, Nr. 20, 204104

Glasbrenner, Michael; Vogler, Sigurd und Ochsenfeld, Christian (2018): Gauge-origin dependence in electronic g-tensor calculations. In: Journal of Chemical Physics, Bd. 148, Nr. 21, 214101

Beuerle, Matthias und Ochsenfeld, Christian (2018): Low-scaling analytical gradients for the direct random phase approximation using an atomic orbital formalism. In: Journal of Chemical Physics, Bd. 149, Nr. 24, 244111

Vogler, Sigurd; Savasci, Goekcen; Ludwig, Martin und 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, Bd. 14, Nr. 6: S. 3014-3024

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

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

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

Beuerle, Matthias und Ochsenfeld, Christian (2017): Short-range second order screened exchange correction to RPA correlation energies. In: Journal of Chemical Physics, Bd. 147, Nr. 20, 204107

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

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

Egli, Jasmine; Siebler, Christiane; Maryasin, Boris; Erdmann, Roman S.; Bergande, Cedric; Ochsenfeld, Christian und Wennemers, Helma (2017): pH-Responsive Aminoproline-Containing Collagen Triple Helices. In: Chemistry-A European Journal, Bd. 23, Nr. 33: S. 7938-7944

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

Rossbach, Sven und 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, Bd. 13, Nr. 4: S. 1699-1705

Banerjee, Tanmay; Haase, Frederik; Savasci, Goekcen; Gottschling, Kerstin; Ochsenfeld, Christian und 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, Bd. 139, Nr. 45: S. 16228-16234 [PDF, 2MB]

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

Moore, Kevin B.; Sadeghian, Keyarash; Sherrill, C. David; Ochsenfeld, Christian und 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, Bd. 13, Nr. 11: S. 5379-5395

Schurkus, Henry F.; Lünser, Arne und 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, Bd. 146, Nr. 21, 211106

Vogler, Sigurd; Ludwig, Martin; Maurer, Marina und 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, Bd. 147, Nr. 2, 24101

Lünser, Arne; Schurkus, Henry F. und 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, Bd. 13, Nr. 4: S. 1647-1655

Roßbach, Sven und 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, Bd. 13, Nr. 3: S. 1102-1107

Gauss, Jürgen und Ochsenfeld, Christian (2017): Reinhart Ahlrichs (1940-2016) Obituary. In: Angewandte Chemie-international Edition, Bd. 56, Nr. 1: S. 37-38

Thompson, Travis H. und 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, Bd. 147, Nr. 14, 144101

Mera-Adasme, Raúl; Erdmann, Hannes; Bereźniak, Tomasz und 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, Bd. 8, Nr. 10: S. 1141-1150

Vyas, Vijay S.; Vishwakarma, Medhavi; Moudrakovski, Igor; Haase, Frederik; Savasci, Gökcen; Ochsenfeld, Christian; Spatz, Joachim P. und Lotsch, Bettina V. (2016): Exploiting Noncovalent Interactions in an Imine-Based Covalent Organic Framework for Quercetin Delivery. In: Advanced Materials, Bd. 28, Nr. 39: S. 8749-8754

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

Schurkus, Henry F. und 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, Bd. 144, Nr. 3, 31101

Taenzler, Phillip Johannes; Sadeghian, Keyarash und 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, Bd. 12, Nr. 10: S. 5170-5178

Arras, Janet; Eichele, Klaus; Maryasin, Boris; Schubert, Hartmut; Ochsenfeld, Christian und Wesemann, Lars (2016): Intermolecular Sn-119,P-31 Through-Space Spin-Spin Coupling in a Solid Bivalent Tin Phosphido Complex. In: Inorganic Chemistry, Bd. 55, Nr. 9: S. 4669-4675

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

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

Siebler, Christiane; Maryasin, Boris; Kuemin, Michael; Erdmann, Roman S.; Rigling, Carla; Grünenfelder, Claudio; Ochsenfeld, Christian und 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, Bd. 6, Nr. 12: S. 6725-6730

Flaig, Denis und Ochsenfeld, Christian (2013): An extrapolation method for the efficient calculation of molecular response properties within Born-Oppenheimer molecular dynamics. In: Physical Chemistry Chemical Physics, Bd. 15, Nr. 23: S. 9392-9396 [PDF, 1MB]

Diese Liste wurde am Sat Feb 15 21:23:10 2025 CET erstellt.

Exportieren als	RSS 1.0 RSS 2.0