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Zusammenhänge zwischen einer quasi-experimentellen Einstellung zur Reflexion und der Reflexionsperformanz von Lehramtsstudierenden [Einzelbeitrag]. ,” presented at the 8. Hildesheimer CeLeB-Tagung zur Bildungsforschung, Stiftung Universität Hildesheim, 2023.","chicago":"Scholl, Daniel, Christoph Vogelsang, Simon Küth, Jana Meier, Christina Watson, and Andreas Seifert. “Eine Reflexive Haltung Als Grundlage Einer Hochwertigen Unterrichtsreflexion? Zusammenhänge Zwischen Einer Quasi-Experimentellen Einstellung Zur Reflexion Und Der Reflexionsperformanz von Lehramtsstudierenden [Einzelbeitrag]. ,” 2023."},"year":"2023","conference":{"end_date":"2023-11-25","location":"Stiftung Universität Hildesheim","name":"8. Hildesheimer CeLeB-Tagung zur Bildungsforschung","start_date":"2023-11-24"},"title":"Eine reflexive Haltung als Grundlage einer hochwertigen Unterrichtsreflexion? Zusammenhänge zwischen einer quasi-experimentellen Einstellung zur Reflexion und der Reflexionsperformanz von Lehramtsstudierenden [Einzelbeitrag]. ","date_created":"2023-08-02T09:38:50Z","author":[{"first_name":"Daniel","full_name":"Scholl, Daniel","last_name":"Scholl"},{"id":"4245","full_name":"Vogelsang, Christoph","last_name":"Vogelsang","first_name":"Christoph"},{"full_name":"Küth, Simon","last_name":"Küth","first_name":"Simon"},{"orcid":"https://orcid.org/0000-0002-6756-9440","last_name":"Meier","id":"28542","full_name":"Meier, Jana","first_name":"Jana"},{"full_name":"Watson, Christina","last_name":"Watson","first_name":"Christina"},{"first_name":"Andreas","last_name":"Seifert","id":"693","full_name":"Seifert, Andreas"}],"date_updated":"2023-08-02T09:38:54Z","status":"public","type":"conference","language":[{"iso":"eng"}],"user_id":"28542","department":[{"_id":"4"}],"_id":"46263"},{"keyword":["LLC Converter","IGBT","ZCS","Synchronous Rectification"],"language":[{"iso":"eng"}],"_id":"46269","user_id":"60223","abstract":[{"lang":"eng","text":"State-of-the-art LLC resonant converters use MOSFETs in their inverter stage, which allows high switching frequencies and thus the use of compact magnetic components. The large parasitic output capacitance and the poor reverse-recovery behaviour of the inherent body diode of high-voltage (600 V) silicon MOSFETs require soft switching, i.e. zero-voltage switching (ZVS). Otherwise, the high turn-on switching losses would lead to excessive heating and ultimately to the destruction of the switch. Therefore, MOSFET-based LLC converters are operated in the so-called inductive region only, which enables ZVS. The use of robust and cost-effective IGBTs instead of MOSFETs is particularly advantageous for automotive applications, since in addition to high reliability low costs are an important objective here. Since IGBTs are characterized by dominant turn-off losses and generally higher switching losses compared to MOSFETs, the aim is to operate them with zero-current switching (ZCS) and at low switching frequencies below the resonance frequency. In this region also the voltage transfer characteristic is steeper, which qualifies for applications with a strongly varying input-to-output voltage ratio, such as given for automotive on-board DC-DC converters connecting the (high-voltage) traction battery with the (12 V) auxiliary battery. In this paper, a stress value analysis based on a switched-model simulation is used to design a ZCS LLC converter and take advantage of the mentioned benefits of IGBTs as well as of the steeper voltage transfer characteristic. Within this operation region below the resonance frequency, however, a new phenomenon of several current pulses occurring during a single switching period through the rectifier components may appear. Generally, in applications with high output currents a synchronous rectifier (SR) is often used to keep the conduction losses of the rectifier stage at a moderate level: Low-voltage MOSFETs, which actively need to be gated synchronously to the polarity of the current pulses, are employed then instead of more lossy rectifier diodes. However, standard SR driver ICs have been shown to be unable to properly rectify the multi-pulse output currents of the proposed LLC operation, resulting in high conduction losses of the rectifier stage. A cost-effective hardware concept is presented which ensures proper rectification by using standard SR-ICs that are actively overdriven by the converter’s central microcontroller. A 2 kW prototype for an EV on-board DC-DC converter was built to show the effectiveness of the method, documenting an increase in efficiency by up to 4.1 % compared to a purely SR-IC-based solution. Overall efficiency is very similar to that of a conventional (MOSFET-based) LLC converter so that the ZCS-operated LLC IGBT-converter represents a cost-effective alternative, which even shows 10 % less worst-case losses."}],"status":"public","type":"conference","publication":"PCIM Europe 2023","title":"Advanced Synchronous Rectification for an IGBT-Based ZCS LLC Converter with High Output Currents for a 2 kW Automotive DC-DC Stage","main_file_link":[{"url":"https://ieeexplore.ieee.org/stamp/stamp.jsp?tp=&arnumber=10173337"}],"conference":{"start_date":"2023-05-09","name":"PCIM Europe 2023","location":"Nürnberg","end_date":"2023-05-11"},"date_updated":"2023-08-02T11:30:23Z","author":[{"first_name":"Daniel","last_name":"Urbaneck","full_name":"Urbaneck, Daniel","id":"60223"},{"full_name":"Schafmeister, Frank","last_name":"Schafmeister","first_name":"Frank"},{"first_name":"Joachim","full_name":"Böcker, Joachim","last_name":"Böcker"}],"date_created":"2023-08-02T11:27:32Z","year":"2023","citation":{"ama":"Urbaneck D, Schafmeister F, Böcker J. Advanced Synchronous Rectification for an IGBT-Based ZCS LLC Converter with High Output Currents for a 2 kW Automotive DC-DC Stage. In: <i>PCIM Europe 2023</i>. ; 2023.","apa":"Urbaneck, D., Schafmeister, F., &#38; Böcker, J. (2023). Advanced Synchronous Rectification for an IGBT-Based ZCS LLC Converter with High Output Currents for a 2 kW Automotive DC-DC Stage. <i>PCIM Europe 2023</i>. PCIM Europe 2023, Nürnberg.","mla":"Urbaneck, Daniel, et al. “Advanced Synchronous Rectification for an IGBT-Based ZCS LLC Converter with High Output Currents for a 2 KW Automotive DC-DC Stage.” <i>PCIM Europe 2023</i>, 2023.","short":"D. Urbaneck, F. Schafmeister, J. Böcker, in: PCIM Europe 2023, 2023.","bibtex":"@inproceedings{Urbaneck_Schafmeister_Böcker_2023, title={Advanced Synchronous Rectification for an IGBT-Based ZCS LLC Converter with High Output Currents for a 2 kW Automotive DC-DC Stage}, booktitle={PCIM Europe 2023}, author={Urbaneck, Daniel and Schafmeister, Frank and Böcker, Joachim}, year={2023} }","ieee":"D. Urbaneck, F. Schafmeister, and J. Böcker, “Advanced Synchronous Rectification for an IGBT-Based ZCS LLC Converter with High Output Currents for a 2 kW Automotive DC-DC Stage,” presented at the PCIM Europe 2023, Nürnberg, 2023.","chicago":"Urbaneck, Daniel, Frank Schafmeister, and Joachim Böcker. “Advanced Synchronous Rectification for an IGBT-Based ZCS LLC Converter with High Output Currents for a 2 KW Automotive DC-DC Stage.” In <i>PCIM Europe 2023</i>, 2023."},"publication_status":"published"},{"main_file_link":[{"url":"https://ieeexplore.ieee.org/document/10171537"}],"doi":"10.1109/FCCM57271.2023.00026","title":"Computing and Compressing Electron Repulsion Integrals on FPGAs","date_created":"2023-03-30T11:15:40Z","author":[{"first_name":"Xin","last_name":"Wu","id":"77439","full_name":"Wu, Xin"},{"first_name":"Tobias","full_name":"Kenter, Tobias","id":"3145","last_name":"Kenter"},{"first_name":"Robert","full_name":"Schade, Robert","id":"75963","last_name":"Schade","orcid":"0000-0002-6268-539"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"},{"first_name":"Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","id":"16153"}],"date_updated":"2023-08-02T15:05:42Z","citation":{"mla":"Wu, Xin, et al. “Computing and Compressing Electron Repulsion Integrals on FPGAs.” <i>2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM)</i>, 2023, pp. 162–73, doi:<a href=\"https://doi.org/10.1109/FCCM57271.2023.00026\">10.1109/FCCM57271.2023.00026</a>.","short":"X. Wu, T. Kenter, R. Schade, T. Kühne, C. Plessl, in: 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 2023, pp. 162–173.","bibtex":"@inproceedings{Wu_Kenter_Schade_Kühne_Plessl_2023, title={Computing and Compressing Electron Repulsion Integrals on FPGAs}, DOI={<a href=\"https://doi.org/10.1109/FCCM57271.2023.00026\">10.1109/FCCM57271.2023.00026</a>}, booktitle={2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM)}, author={Wu, Xin and Kenter, Tobias and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2023}, pages={162–173} }","apa":"Wu, X., Kenter, T., Schade, R., Kühne, T., &#38; Plessl, C. (2023). Computing and Compressing Electron Repulsion Integrals on FPGAs. <i>2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM)</i>, 162–173. <a href=\"https://doi.org/10.1109/FCCM57271.2023.00026\">https://doi.org/10.1109/FCCM57271.2023.00026</a>","ama":"Wu X, Kenter T, Schade R, Kühne T, Plessl C. Computing and Compressing Electron Repulsion Integrals on FPGAs. In: <i>2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM)</i>. ; 2023:162-173. doi:<a href=\"https://doi.org/10.1109/FCCM57271.2023.00026\">10.1109/FCCM57271.2023.00026</a>","ieee":"X. Wu, T. Kenter, R. Schade, T. Kühne, and C. Plessl, “Computing and Compressing Electron Repulsion Integrals on FPGAs,” in <i>2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM)</i>, 2023, pp. 162–173, doi: <a href=\"https://doi.org/10.1109/FCCM57271.2023.00026\">10.1109/FCCM57271.2023.00026</a>.","chicago":"Wu, Xin, Tobias Kenter, Robert Schade, Thomas Kühne, and Christian Plessl. “Computing and Compressing Electron Repulsion Integrals on FPGAs.” In <i>2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM)</i>, 162–73, 2023. <a href=\"https://doi.org/10.1109/FCCM57271.2023.00026\">https://doi.org/10.1109/FCCM57271.2023.00026</a>."},"page":"162-173","year":"2023","quality_controlled":"1","language":[{"iso":"eng"}],"user_id":"75963","department":[{"_id":"27"},{"_id":"518"}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"43228","external_id":{"arxiv":["2303.13632"]},"status":"public","abstract":[{"lang":"eng","text":"The computation of electron repulsion integrals (ERIs) over Gaussian-type orbitals (GTOs) is a challenging problem in quantum-mechanics-based atomistic simulations. In practical simulations, several trillions of ERIs may have to be\r\ncomputed for every time step.\r\nIn this work, we investigate FPGAs as accelerators for the ERI computation. We use template parameters, here within the Intel oneAPI tool flow, to create customized designs for 256 different ERI quartet classes, based on their orbitals. To maximize data reuse, all intermediates are buffered in FPGA on-chip memory with customized layout. The pre-calculation of intermediates also helps to overcome data dependencies caused by multi-dimensional recurrence\r\nrelations. The involved loop structures are partially or even fully unrolled for high throughput of FPGA kernels. Furthermore, a lossy compression algorithm utilizing arbitrary bitwidth integers is integrated in the FPGA kernels. To our\r\nbest knowledge, this is the first work on ERI computation on FPGAs that supports more than just the single most basic quartet class. Also, the integration of ERI computation and compression it a novelty that is not even covered by CPU or GPU libraries so far.\r\nOur evaluation shows that using 16-bit integer for the ERI compression, the fastest FPGA kernels exceed the performance of 10 GERIS ($10 \\times 10^9$ ERIs per second) on one Intel Stratix 10 GX 2800 FPGA, with maximum absolute errors around $10^{-7}$ - $10^{-5}$ Hartree. The measured throughput can be accurately explained by a performance model. The FPGA kernels deployed on 2 FPGAs outperform similar computations using the widely used libint reference on a two-socket server with 40 Xeon Gold 6148 CPU cores of the same process technology by factors up to 6.0x and on a new two-socket server with 128 EPYC 7713 CPU cores by up to 1.9x."}],"type":"conference","publication":"2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM)"},{"publication":"The International Journal of High Performance Computing Applications","abstract":[{"text":"<jats:p> The non-orthogonal local submatrix method applied to electronic structure–based molecular dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32-mixed floating-point arithmetic when using 4400 NVIDIA A100 GPUs of the Perlmutter system. This is enabled by a modification of the original method that pushes the sustained fraction of the peak performance to about 80%. Example calculations are performed for SARS-CoV-2 spike proteins with up to 83 million atoms. </jats:p>","lang":"eng"}],"keyword":["Hardware and Architecture","Theoretical Computer Science","Software"],"language":[{"iso":"eng"}],"quality_controlled":"1","year":"2023","publisher":"SAGE Publications","date_created":"2023-05-30T09:19:09Z","title":"Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics","type":"journal_article","status":"public","_id":"45361","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"27"},{"_id":"518"}],"user_id":"75963","article_type":"original","article_number":"109434202311776","publication_identifier":{"issn":["1094-3420","1741-2846"]},"publication_status":"published","citation":{"ama":"Schade R, Kenter T, Elgabarty H, Lass M, Kühne T, Plessl C. Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. <i>The International Journal of High Performance Computing Applications</i>. Published online 2023. doi:<a href=\"https://doi.org/10.1177/10943420231177631\">10.1177/10943420231177631</a>","apa":"Schade, R., Kenter, T., Elgabarty, H., Lass, M., Kühne, T., &#38; Plessl, C. (2023). Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. <i>The International Journal of High Performance Computing Applications</i>, Article 109434202311776. <a href=\"https://doi.org/10.1177/10943420231177631\">https://doi.org/10.1177/10943420231177631</a>","short":"R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, C. Plessl, The International Journal of High Performance Computing Applications (2023).","mla":"Schade, Robert, et al. “Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics.” <i>The International Journal of High Performance Computing Applications</i>, 109434202311776, SAGE Publications, 2023, doi:<a href=\"https://doi.org/10.1177/10943420231177631\">10.1177/10943420231177631</a>.","bibtex":"@article{Schade_Kenter_Elgabarty_Lass_Kühne_Plessl_2023, title={Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics}, DOI={<a href=\"https://doi.org/10.1177/10943420231177631\">10.1177/10943420231177631</a>}, number={109434202311776}, journal={The International Journal of High Performance Computing Applications}, publisher={SAGE Publications}, author={Schade, Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2023} }","ieee":"R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, and C. Plessl, “Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics,” <i>The International Journal of High Performance Computing Applications</i>, Art. no. 109434202311776, 2023, doi: <a href=\"https://doi.org/10.1177/10943420231177631\">10.1177/10943420231177631</a>.","chicago":"Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Thomas Kühne, and Christian Plessl. “Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics.” <i>The International Journal of High Performance Computing Applications</i>, 2023. <a href=\"https://doi.org/10.1177/10943420231177631\">https://doi.org/10.1177/10943420231177631</a>."},"oa":"1","date_updated":"2023-08-02T15:04:53Z","author":[{"first_name":"Robert","last_name":"Schade","orcid":"0000-0002-6268-539","full_name":"Schade, Robert","id":"75963"},{"last_name":"Kenter","full_name":"Kenter, Tobias","id":"3145","first_name":"Tobias"},{"first_name":"Hossam","full_name":"Elgabarty, Hossam","id":"60250","orcid":"0000-0002-4945-1481","last_name":"Elgabarty"},{"first_name":"Michael","full_name":"Lass, Michael","id":"24135","orcid":"0000-0002-5708-7632","last_name":"Lass"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"},{"id":"16153","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl","first_name":"Christian"}],"doi":"10.1177/10943420231177631","main_file_link":[{"open_access":"1","url":"https://journals.sagepub.com/doi/10.1177/10943420231177631"}]},{"title":"Modeling of Masked Droplet Deposition for Site-Controlled Ga Droplets","doi":"10.3390/nano13030466","publisher":"MDPI AG","date_updated":"2023-08-03T11:14:10Z","volume":13,"date_created":"2023-08-03T11:13:28Z","author":[{"full_name":"Feddersen, Stefan","last_name":"Feddersen","first_name":"Stefan"},{"last_name":"Zolatanosha","full_name":"Zolatanosha, Viktoryia","first_name":"Viktoryia"},{"full_name":"Alshaikh, Ahmed","last_name":"Alshaikh","first_name":"Ahmed"},{"last_name":"Reuter","full_name":"Reuter, Dirk","id":"37763","first_name":"Dirk"},{"full_name":"Heyn, Christian","last_name":"Heyn","first_name":"Christian"}],"year":"2023","intvolume":"        13","citation":{"bibtex":"@article{Feddersen_Zolatanosha_Alshaikh_Reuter_Heyn_2023, title={Modeling of Masked Droplet Deposition for Site-Controlled Ga Droplets}, volume={13}, DOI={<a href=\"https://doi.org/10.3390/nano13030466\">10.3390/nano13030466</a>}, number={3466}, journal={Nanomaterials}, publisher={MDPI AG}, author={Feddersen, Stefan and Zolatanosha, Viktoryia and Alshaikh, Ahmed and Reuter, Dirk and Heyn, Christian}, year={2023} }","mla":"Feddersen, Stefan, et al. “Modeling of Masked Droplet Deposition for Site-Controlled Ga Droplets.” <i>Nanomaterials</i>, vol. 13, no. 3, 466, MDPI AG, 2023, doi:<a href=\"https://doi.org/10.3390/nano13030466\">10.3390/nano13030466</a>.","short":"S. Feddersen, V. Zolatanosha, A. Alshaikh, D. Reuter, C. Heyn, Nanomaterials 13 (2023).","apa":"Feddersen, S., Zolatanosha, V., Alshaikh, A., Reuter, D., &#38; Heyn, C. (2023). Modeling of Masked Droplet Deposition for Site-Controlled Ga Droplets. <i>Nanomaterials</i>, <i>13</i>(3), Article 466. <a href=\"https://doi.org/10.3390/nano13030466\">https://doi.org/10.3390/nano13030466</a>","ama":"Feddersen S, Zolatanosha V, Alshaikh A, Reuter D, Heyn C. Modeling of Masked Droplet Deposition for Site-Controlled Ga Droplets. <i>Nanomaterials</i>. 2023;13(3). doi:<a href=\"https://doi.org/10.3390/nano13030466\">10.3390/nano13030466</a>","ieee":"S. Feddersen, V. Zolatanosha, A. Alshaikh, D. Reuter, and C. Heyn, “Modeling of Masked Droplet Deposition for Site-Controlled Ga Droplets,” <i>Nanomaterials</i>, vol. 13, no. 3, Art. no. 466, 2023, doi: <a href=\"https://doi.org/10.3390/nano13030466\">10.3390/nano13030466</a>.","chicago":"Feddersen, Stefan, Viktoryia Zolatanosha, Ahmed Alshaikh, Dirk Reuter, and Christian Heyn. “Modeling of Masked Droplet Deposition for Site-Controlled Ga Droplets.” <i>Nanomaterials</i> 13, no. 3 (2023). <a href=\"https://doi.org/10.3390/nano13030466\">https://doi.org/10.3390/nano13030466</a>."},"publication_identifier":{"issn":["2079-4991"]},"publication_status":"published","issue":"3","keyword":["General Materials Science","General Chemical Engineering"],"article_number":"466","language":[{"iso":"eng"}],"_id":"46278","department":[{"_id":"15"},{"_id":"230"}],"user_id":"42514","abstract":[{"text":"<jats:p>Site-controlled Ga droplets on AlGaAs substrates are fabricated using area-selective deposition of Ga through apertures in a mask during molecular beam epitaxy (MBE). The Ga droplets can be crystallized into GaAs quantum dots using a crystallization step under As flux. In order to model the complex process, including the masked deposition of the droplets and a reduction of their number during a thermal annealing step, a multiscale kinetic Monte Carlo (mkMC) simulation of self-assembled Ga droplet formation on AlGaAs is expanded for area-selective deposition. The simulation has only two free model parameters: the activation energy for surface diffusion and the activation energy for thermal escape of adatoms from a droplet. Simulated droplet numbers within the opening of the aperture agree quantitatively with the experimental results down to the perfect site-control, with one droplet per aperture. However, the model parameters are different compared to those of the self-assembled droplet growth. We attribute this to the presence of the mask in close proximity to the surface, which modifies the local process temperature and the As background. This approach also explains the dependence of the model parameters on the size of the aperture.</jats:p>","lang":"eng"}],"status":"public","publication":"Nanomaterials","type":"journal_article"},{"type":"journal_article","publication":"Angewandte Chemie International Edition","status":"public","user_id":"53339","department":[{"_id":"2"},{"_id":"389"}],"_id":"46277","language":[{"iso":"eng"}],"keyword":["General Chemistry","Catalysis"],"publication_status":"published","publication_identifier":{"issn":["1433-7851","1521-3773"]},"citation":{"ama":"Sieland B, Stahn M, Schoch R, et al. Dispersion Energy‐Stabilized Boron and Phosphorus Lewis Pairs. <i>Angewandte Chemie International Edition</i>. Published online 2023. doi:<a href=\"https://doi.org/10.1002/anie.202308752\">10.1002/anie.202308752</a>","ieee":"B. Sieland <i>et al.</i>, “Dispersion Energy‐Stabilized Boron and Phosphorus Lewis Pairs,” <i>Angewandte Chemie International Edition</i>, 2023, doi: <a href=\"https://doi.org/10.1002/anie.202308752\">10.1002/anie.202308752</a>.","chicago":"Sieland, Benedikt, Marcel Stahn, Roland Schoch, Constantin Daniliuc, Sebastian Spicher, Stefan Grimme, Andreas Hansen, and Jan Paradies. “Dispersion Energy‐Stabilized Boron and Phosphorus Lewis Pairs.” <i>Angewandte Chemie International Edition</i>, 2023. <a href=\"https://doi.org/10.1002/anie.202308752\">https://doi.org/10.1002/anie.202308752</a>.","bibtex":"@article{Sieland_Stahn_Schoch_Daniliuc_Spicher_Grimme_Hansen_Paradies_2023, title={Dispersion Energy‐Stabilized Boron and Phosphorus Lewis Pairs}, DOI={<a href=\"https://doi.org/10.1002/anie.202308752\">10.1002/anie.202308752</a>}, journal={Angewandte Chemie International Edition}, publisher={Wiley}, author={Sieland, Benedikt and Stahn, Marcel and Schoch, Roland and Daniliuc, Constantin and Spicher, Sebastian and Grimme, Stefan and Hansen, Andreas and Paradies, Jan}, year={2023} }","short":"B. Sieland, M. Stahn, R. Schoch, C. Daniliuc, S. Spicher, S. Grimme, A. Hansen, J. Paradies, Angewandte Chemie International Edition (2023).","mla":"Sieland, Benedikt, et al. “Dispersion Energy‐Stabilized Boron and Phosphorus Lewis Pairs.” <i>Angewandte Chemie International Edition</i>, Wiley, 2023, doi:<a href=\"https://doi.org/10.1002/anie.202308752\">10.1002/anie.202308752</a>.","apa":"Sieland, B., Stahn, M., Schoch, R., Daniliuc, C., Spicher, S., Grimme, S., Hansen, A., &#38; Paradies, J. (2023). Dispersion Energy‐Stabilized Boron and Phosphorus Lewis Pairs. <i>Angewandte Chemie International Edition</i>. <a href=\"https://doi.org/10.1002/anie.202308752\">https://doi.org/10.1002/anie.202308752</a>"},"year":"2023","author":[{"first_name":"Benedikt","full_name":"Sieland, Benedikt","last_name":"Sieland"},{"first_name":"Marcel","full_name":"Stahn, Marcel","last_name":"Stahn"},{"last_name":"Schoch","full_name":"Schoch, Roland","first_name":"Roland"},{"full_name":"Daniliuc, Constantin","last_name":"Daniliuc","first_name":"Constantin"},{"last_name":"Spicher","full_name":"Spicher, Sebastian","first_name":"Sebastian"},{"last_name":"Grimme","full_name":"Grimme, Stefan","first_name":"Stefan"},{"last_name":"Hansen","full_name":"Hansen, Andreas","first_name":"Andreas"},{"id":"53339","full_name":"Paradies, Jan","orcid":"0000-0002-3698-668X","last_name":"Paradies","first_name":"Jan"}],"date_created":"2023-08-03T09:00:33Z","date_updated":"2023-08-03T09:01:41Z","publisher":"Wiley","doi":"10.1002/anie.202308752","title":"Dispersion Energy‐Stabilized Boron and Phosphorus Lewis Pairs"},{"_id":"46099","user_id":"16277","series_title":"Praxis Deutsch","department":[{"_id":"5"},{"_id":"115"}],"language":[{"iso":"ger"}],"type":"book_chapter","publication":"Zwischen Fake und Fakt","editor":[{"first_name":"Helmuth","last_name":"Feilke","full_name":"Feilke, Helmuth"}],"status":"public","publisher":"Friedrich Verlag","date_updated":"2023-08-03T15:35:11Z","author":[{"first_name":"Doris","last_name":"Tophinke","id":"16277","full_name":"Tophinke, Doris"}],"date_created":"2023-07-19T13:29:28Z","volume":300,"title":"\"Tankrabatt\" und \"Freiheitsenergie\". Wie der Blog \"neusprech.org\" politische Euphemismen entlarvt","publication_status":"published","year":"2023","place":"Hannover","citation":{"apa":"Tophinke, D. (2023). “Tankrabatt” und “Freiheitsenergie”. Wie der Blog “neusprech.org” politische Euphemismen entlarvt. In H. Feilke (Ed.), <i>Zwischen Fake und Fakt</i> (Vol. 300, pp. 42–47). Friedrich Verlag.","bibtex":"@inbook{Tophinke_2023, place={Hannover}, series={Praxis Deutsch}, title={“Tankrabatt” und “Freiheitsenergie”. Wie der Blog “neusprech.org” politische Euphemismen entlarvt}, volume={300}, booktitle={Zwischen Fake und Fakt}, publisher={Friedrich Verlag}, author={Tophinke, Doris}, editor={Feilke, Helmuth}, year={2023}, pages={42–47}, collection={Praxis Deutsch} }","mla":"Tophinke, Doris. “‘Tankrabatt’ und ‘Freiheitsenergie’. Wie der Blog ‘neusprech.org’ politische Euphemismen entlarvt.” <i>Zwischen Fake und Fakt</i>, edited by Helmuth Feilke, vol. 300, Friedrich Verlag, 2023, pp. 42–47.","short":"D. Tophinke, in: H. Feilke (Ed.), Zwischen Fake und Fakt, Friedrich Verlag, Hannover, 2023, pp. 42–47.","ama":"Tophinke D. “Tankrabatt” und “Freiheitsenergie”. Wie der Blog “neusprech.org” politische Euphemismen entlarvt. In: Feilke H, ed. <i>Zwischen Fake und Fakt</i>. Vol 300. Praxis Deutsch. Friedrich Verlag; 2023:42–47.","chicago":"Tophinke, Doris. “‘Tankrabatt’ und ‘Freiheitsenergie’. Wie der Blog ‘neusprech.org’ politische Euphemismen entlarvt.” In <i>Zwischen Fake und Fakt</i>, edited by Helmuth Feilke, 300:42–47. Praxis Deutsch. Hannover: Friedrich Verlag, 2023.","ieee":"D. Tophinke, “‘Tankrabatt’ und ‘Freiheitsenergie’. Wie der Blog ‘neusprech.org’ politische Euphemismen entlarvt,” in <i>Zwischen Fake und Fakt</i>, vol. 300, H. Feilke, Ed. Hannover: Friedrich Verlag, 2023, pp. 42–47."},"intvolume":"       300","page":"42–47"},{"project":[{"name":"InterGramm: Interaktive Grammatikanalyse historischer Texte: Adaptive Annotationsverfahren zur Erschließung des Sprachausbaus im Mittelniederdeutschen","_id":"39"}],"_id":"45673","user_id":"16277","department":[{"_id":"5"},{"_id":"115"}],"language":[{"iso":"eng"}],"type":"journal_article","publication":"International Journal of Corpus Linguistics","status":"public","date_updated":"2023-08-03T15:34:10Z","author":[{"full_name":"Merten, Marie-Luis","last_name":"Merten","first_name":"Marie-Luis"},{"first_name":"Marcel","last_name":"Wever","full_name":"Wever, Marcel"},{"full_name":"Tophinke, Doris","id":"16277","last_name":"Tophinke","first_name":"Doris"},{"last_name":"Geierhos","full_name":"Geierhos, Michaela","first_name":"Michaela"},{"full_name":"Hüllermeier, Eyke","last_name":"Hüllermeier","first_name":"Eyke"}],"date_created":"2023-06-20T14:12:37Z","title":"Annotation uncertainty in the context of grammatical change","doi":"https://doi.org/10.1075/ijcl.20113.mer","publication_status":"published","year":"2023","citation":{"apa":"Merten, M.-L., Wever, M., Tophinke, D., Geierhos, M., &#38; Hüllermeier, E. (2023). Annotation uncertainty in the context of grammatical change. <i>International Journal of Corpus Linguistics</i>. <a href=\"https://doi.org/10.1075/ijcl.20113.mer\">https://doi.org/10.1075/ijcl.20113.mer</a>","bibtex":"@article{Merten_Wever_Tophinke_Geierhos_Hüllermeier_2023, title={Annotation uncertainty in the context of grammatical change}, DOI={<a href=\"https://doi.org/10.1075/ijcl.20113.mer\">https://doi.org/10.1075/ijcl.20113.mer</a>}, journal={International Journal of Corpus Linguistics}, author={Merten, Marie-Luis and Wever, Marcel and Tophinke, Doris and Geierhos, Michaela and Hüllermeier, Eyke}, year={2023} }","short":"M.-L. Merten, M. Wever, D. Tophinke, M. Geierhos, E. Hüllermeier, International Journal of Corpus Linguistics (2023).","mla":"Merten, Marie-Luis, et al. “Annotation Uncertainty in the Context of Grammatical Change.” <i>International Journal of Corpus Linguistics</i>, 2023, doi:<a href=\"https://doi.org/10.1075/ijcl.20113.mer\">https://doi.org/10.1075/ijcl.20113.mer</a>.","chicago":"Merten, Marie-Luis, Marcel Wever, Doris Tophinke, Michaela Geierhos, and Eyke Hüllermeier. “Annotation Uncertainty in the Context of Grammatical Change.” <i>International Journal of Corpus Linguistics</i>, 2023. <a href=\"https://doi.org/10.1075/ijcl.20113.mer\">https://doi.org/10.1075/ijcl.20113.mer</a>.","ieee":"M.-L. Merten, M. Wever, D. Tophinke, M. Geierhos, and E. Hüllermeier, “Annotation uncertainty in the context of grammatical change,” <i>International Journal of Corpus Linguistics</i>, 2023, doi: <a href=\"https://doi.org/10.1075/ijcl.20113.mer\">https://doi.org/10.1075/ijcl.20113.mer</a>.","ama":"Merten M-L, Wever M, Tophinke D, Geierhos M, Hüllermeier E. Annotation uncertainty in the context of grammatical change. <i>International Journal of Corpus Linguistics</i>. Published online 2023. doi:<a href=\"https://doi.org/10.1075/ijcl.20113.mer\">https://doi.org/10.1075/ijcl.20113.mer</a>"}},{"type":"dissertation","status":"public","file":[{"relation":"main_file","content_type":"application/pdf","access_level":"open_access","file_id":"46118","file_name":"dissertation_alexander_tornede_final_publishing_compressed.pdf","title":" Advanced Algorithm Selection with Machine Learning: Handling Large Algorithm Sets, Learning From Censored Data, and Simplyfing Meta Level Decisions","file_size":4300633,"creator":"ahetzer","date_created":"2023-07-24T08:40:35Z","date_updated":"2023-07-24T08:42:01Z"}],"department":[{"_id":"355"}],"user_id":"15504","_id":"45780","project":[{"grant_number":"160364472","name":"SFB 901 - B2: Konfiguration und Bewertung (B02)","_id":"10"},{"_id":"3","name":"SFB 901 - B: SFB 901 - Project Area B"},{"grant_number":"160364472","name":"SFB 901: SFB 901: On-The-Fly Computing - Individualisierte IT-Dienstleistungen in dynamischen Märkten ","_id":"1"}],"language":[{"iso":"eng"}],"file_date_updated":"2023-07-24T08:42:01Z","ddc":["006"],"has_accepted_license":"1","citation":{"chicago":"Tornede, Alexander. <i>Advanced Algorithm Selection with Machine Learning: Handling Large Algorithm Sets, Learning From Censored Data, and Simplyfing Meta Level Decisions</i>, 2023. <a href=\"https://doi.org/10.17619/UNIPB/1-1780 \">https://doi.org/10.17619/UNIPB/1-1780 </a>.","ieee":"A. Tornede, <i>Advanced Algorithm Selection with Machine Learning: Handling Large Algorithm Sets, Learning From Censored Data, and Simplyfing Meta Level Decisions</i>. 2023.","ama":"Tornede A. <i>Advanced Algorithm Selection with Machine Learning: Handling Large Algorithm Sets, Learning From Censored Data, and Simplyfing Meta Level Decisions</i>.; 2023. doi:<a href=\"https://doi.org/10.17619/UNIPB/1-1780 \">10.17619/UNIPB/1-1780 </a>","apa":"Tornede, A. (2023). <i>Advanced Algorithm Selection with Machine Learning: Handling Large Algorithm Sets, Learning From Censored Data, and Simplyfing Meta Level Decisions</i>. <a href=\"https://doi.org/10.17619/UNIPB/1-1780 \">https://doi.org/10.17619/UNIPB/1-1780 </a>","bibtex":"@book{Tornede_2023, title={Advanced Algorithm Selection with Machine Learning: Handling Large Algorithm Sets, Learning From Censored Data, and Simplyfing Meta Level Decisions}, DOI={<a href=\"https://doi.org/10.17619/UNIPB/1-1780 \">10.17619/UNIPB/1-1780 </a>}, author={Tornede, Alexander}, year={2023} }","mla":"Tornede, Alexander. <i>Advanced Algorithm Selection with Machine Learning: Handling Large Algorithm Sets, Learning From Censored Data, and Simplyfing Meta Level Decisions</i>. 2023, doi:<a href=\"https://doi.org/10.17619/UNIPB/1-1780 \">10.17619/UNIPB/1-1780 </a>.","short":"A. Tornede, Advanced Algorithm Selection with Machine Learning: Handling Large Algorithm Sets, Learning From Censored Data, and Simplyfing Meta Level Decisions, 2023."},"year":"2023","author":[{"first_name":"Alexander","last_name":"Tornede","full_name":"Tornede, Alexander","id":"38209"}],"date_created":"2023-06-27T05:20:14Z","supervisor":[{"last_name":"Hüllermeier","full_name":"Hüllermeier, Eyke","first_name":"Eyke"}],"date_updated":"2023-08-04T06:01:49Z","oa":"1","doi":"10.17619/UNIPB/1-1780 ","title":"Advanced Algorithm Selection with Machine Learning: Handling Large Algorithm Sets, Learning From Censored Data, and Simplyfing Meta Level Decisions"},{"title":"Information Asymmetry and Gendered Behavior in Organizations and Digital Markets","date_created":"2023-08-04T05:59:00Z","author":[{"first_name":"Clarissa","full_name":"Spiess-Bru, Clarissa","last_name":"Spiess-Bru"}],"supervisor":[{"first_name":"Bernd","last_name":"Frick","full_name":"Frick, Bernd","id":"16019"}],"date_updated":"2023-08-04T05:59:12Z","citation":{"ieee":"C. Spiess-Bru, <i>Information Asymmetry and Gendered Behavior in Organizations and Digital Markets</i>. 2023.","chicago":"Spiess-Bru, Clarissa. <i>Information Asymmetry and Gendered Behavior in Organizations and Digital Markets</i>, 2023.","ama":"Spiess-Bru C. <i>Information Asymmetry and Gendered Behavior in Organizations and Digital Markets</i>.; 2023.","apa":"Spiess-Bru, C. (2023). <i>Information Asymmetry and Gendered Behavior in Organizations and Digital Markets</i>.","bibtex":"@book{Spiess-Bru_2023, title={Information Asymmetry and Gendered Behavior in Organizations and Digital Markets}, author={Spiess-Bru, Clarissa}, year={2023} }","short":"C. Spiess-Bru, Information Asymmetry and Gendered Behavior in Organizations and Digital Markets, 2023.","mla":"Spiess-Bru, Clarissa. <i>Information Asymmetry and Gendered Behavior in Organizations and Digital Markets</i>. 2023."},"year":"2023","language":[{"iso":"eng"}],"user_id":"15504","project":[{"grant_number":"160364472","name":"SFB 901: SFB 901: On-The-Fly Computing - Individualisierte IT-Dienstleistungen in dynamischen Märkten ","_id":"1"},{"_id":"2","name":"SFB 901 - A: SFB 901 - Project Area A"},{"grant_number":"160364472","name":"SFB 901 - A4: SFB 901 - Empirische Analysen in Märkten für OTF Dienstleistungen (Subproject A4)","_id":"8"}],"_id":"46296","status":"public","type":"dissertation"},{"type":"conference","publication":"Stuttgarter Symposium für Produktentwicklung SSP 2023","editor":[{"last_name":"Hölzle","full_name":"Hölzle, Katharina","first_name":"Katharina"},{"last_name":"Kreimeyer","full_name":"Kreimeyer, Matthias","first_name":"Matthias"},{"first_name":"Daniel","full_name":"Roth, Daniel","last_name":"Roth"},{"full_name":"Maier, Thomas","last_name":"Maier","first_name":"Thomas"},{"first_name":"Oliver","full_name":"Riedel, Oliver","last_name":"Riedel"}],"abstract":[{"text":"Effect chain modelling is a method for creating information\r\nmodels for impact analyses of changes in system elements. For\r\nthe estimation of change propagation, dependencies between\r\nrequirements must be detected. The high number of require-\r\nment dependencies in the engineering of complex technical\r\nsystems results in the need for automation. In a study, it was\r\nshown that transformer models (BERT) are suitable for the\r\nautomated dependency analysis of requirements. However,\r\nthere are currently deficits in the applicability of the models\r\nfor different projects without an extensive and heterogeneous\r\ntraining database. This paper investigates how active learning\r\ncan be used to train BERT models (active-BERT) in order to\r\nincrease the performance of the models for classifying requi-\r\nrement dependencies of projects with heterogeneous require-\r\nments. The results show that the performance of the models\r\nincreases significantly through active learning. Through active-\r\nBERT, engineers are enabled to model effect chains efficiently\r\nand to handle requirement changes effectively.","lang":"eng"}],"status":"public","_id":"45661","user_id":"40253","department":[{"_id":"152"}],"language":[{"iso":"eng"}],"publication_status":"published","quality_controlled":"1","publication_identifier":{"issn":["2364-4885"]},"place":"Stuttgart","year":"2023","citation":{"apa":"Gräßler, I., &#38; Preuß, D. (2023). Automatisierte Abhängigkeitsanalyse von Anforderungen zur Wirkkettenmodellierung. In K. Hölzle, M. Kreimeyer, D. Roth, T. Maier, &#38; O. Riedel (Eds.), <i>Stuttgarter Symposium für Produktentwicklung SSP 2023</i>. Fraunhofer IAO.","mla":"Gräßler, Iris, and Daniel Preuß. “Automatisierte Abhängigkeitsanalyse von Anforderungen Zur Wirkkettenmodellierung.” <i>Stuttgarter Symposium Für Produktentwicklung SSP 2023</i>, edited by Katharina Hölzle et al., Fraunhofer IAO, 2023.","short":"I. Gräßler, D. Preuß, in: K. Hölzle, M. Kreimeyer, D. Roth, T. Maier, O. Riedel (Eds.), Stuttgarter Symposium Für Produktentwicklung SSP 2023, Fraunhofer IAO, Stuttgart, 2023.","bibtex":"@inproceedings{Gräßler_Preuß_2023, place={Stuttgart}, title={Automatisierte Abhängigkeitsanalyse von Anforderungen zur Wirkkettenmodellierung}, booktitle={Stuttgarter Symposium für Produktentwicklung SSP 2023}, publisher={Fraunhofer IAO}, author={Gräßler, Iris and Preuß, Daniel}, editor={Hölzle, Katharina and Kreimeyer, Matthias and Roth, Daniel and Maier, Thomas and Riedel, Oliver}, year={2023} }","ieee":"I. Gräßler and D. Preuß, “Automatisierte Abhängigkeitsanalyse von Anforderungen zur Wirkkettenmodellierung,” in <i>Stuttgarter Symposium für Produktentwicklung SSP 2023</i>, Stuttgart, 2023.","chicago":"Gräßler, Iris, and Daniel Preuß. “Automatisierte Abhängigkeitsanalyse von Anforderungen Zur Wirkkettenmodellierung.” In <i>Stuttgarter Symposium Für Produktentwicklung SSP 2023</i>, edited by Katharina Hölzle, Matthias Kreimeyer, Daniel Roth, Thomas Maier, and Oliver Riedel. Stuttgart: Fraunhofer IAO, 2023.","ama":"Gräßler I, Preuß D. Automatisierte Abhängigkeitsanalyse von Anforderungen zur Wirkkettenmodellierung. In: Hölzle K, Kreimeyer M, Roth D, Maier T, Riedel O, eds. <i>Stuttgarter Symposium Für Produktentwicklung SSP 2023</i>. Fraunhofer IAO; 2023."},"date_updated":"2023-08-07T17:16:42Z","publisher":"Fraunhofer IAO","date_created":"2023-06-19T08:58:35Z","author":[{"first_name":"Iris","id":"47565","full_name":"Gräßler, Iris","orcid":"0000-0001-5765-971X","last_name":"Gräßler"},{"id":"40253","full_name":"Preuß, Daniel","last_name":"Preuß","first_name":"Daniel"}],"title":"Automatisierte Abhängigkeitsanalyse von Anforderungen zur Wirkkettenmodellierung","conference":{"location":"Stuttgart","end_date":"2023-05-25","start_date":"2023-05-25","name":"Stuttgarter Symposium für Produktentwicklung SSP 2023"}},{"language":[{"iso":"eng"}],"title":"Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad","department":[{"_id":"35"},{"_id":"306"}],"user_id":"48467","date_created":"2023-01-30T16:08:46Z","author":[{"first_name":"Michał","id":"78878","full_name":"Nowakowski, Michał","orcid":"0000-0002-3734-7011","last_name":"Nowakowski"},{"last_name":"Huber-Gedert","id":"38352","full_name":"Huber-Gedert, Marina","first_name":"Marina"},{"first_name":"Hossam","id":"60250","full_name":"Elgabarty, Hossam","orcid":"0000-0002-4945-1481","last_name":"Elgabarty"},{"last_name":"Kubicki","full_name":"Kubicki, Jacek","first_name":"Jacek"},{"last_name":"Kertem","full_name":"Kertem, Ahmet","first_name":"Ahmet"},{"last_name":"Lindner","full_name":"Lindner, Natalia","first_name":"Natalia"},{"first_name":"Dimitry","last_name":"Khakhulin","full_name":"Khakhulin, Dimitry"},{"first_name":"Frederico Alves","full_name":"Lima, Frederico Alves","last_name":"Lima"},{"last_name":"Choi","full_name":"Choi, Tae-Kyu","first_name":"Tae-Kyu"},{"last_name":"Biednov","full_name":"Biednov, Mykola","first_name":"Mykola"},{"last_name":"Piergies","full_name":"Piergies, Natalia","first_name":"Natalia"},{"first_name":"Peter","full_name":"Zalden, Peter","last_name":"Zalden"},{"first_name":"Katerina","full_name":"Kubicek, Katerina","last_name":"Kubicek"},{"full_name":"Rodriguez-Fernandez, Angel","last_name":"Rodriguez-Fernandez","first_name":"Angel"},{"full_name":"Salem, Mohammad Alaraby","last_name":"Salem","first_name":"Mohammad Alaraby"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"},{"full_name":"Gawelda, Wojciech","last_name":"Gawelda","first_name":"Wojciech"},{"first_name":"Matthias","orcid":"0000-0002-9294-6076","last_name":"Bauer","id":"47241","full_name":"Bauer, Matthias"}],"_id":"40982","date_updated":"2023-08-09T08:58:46Z","status":"public","citation":{"mla":"Nowakowski, Michał, et al. “Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” <i>Arxiv</i>, 2023.","short":"M. Nowakowski, M. Huber-Gedert, H. Elgabarty, J. Kubicki, A. Kertem, N. Lindner, D. Khakhulin, F.A. Lima, T.-K. Choi, M. Biednov, N. Piergies, P. Zalden, K. Kubicek, A. Rodriguez-Fernandez, M.A. Salem, T. Kühne, W. Gawelda, M. Bauer, Arxiv (2023).","bibtex":"@article{Nowakowski_Huber-Gedert_Elgabarty_Kubicki_Kertem_Lindner_Khakhulin_Lima_Choi_Biednov_et al._2023, title={Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad}, journal={arxiv}, author={Nowakowski, Michał and Huber-Gedert, Marina and Elgabarty, Hossam and Kubicki, Jacek and Kertem, Ahmet and Lindner, Natalia and Khakhulin, Dimitry and Lima, Frederico Alves and Choi, Tae-Kyu and Biednov, Mykola and et al.}, year={2023} }","apa":"Nowakowski, M., Huber-Gedert, M., Elgabarty, H., Kubicki, J., Kertem, A., Lindner, N., Khakhulin, D., Lima, F. A., Choi, T.-K., Biednov, M., Piergies, N., Zalden, P., Kubicek, K., Rodriguez-Fernandez, A., Salem, M. A., Kühne, T., Gawelda, W., &#38; Bauer, M. (2023). Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. In <i>arxiv</i>.","ama":"Nowakowski M, Huber-Gedert M, Elgabarty H, et al. Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. <i>arxiv</i>. Published online 2023.","ieee":"M. Nowakowski <i>et al.</i>, “Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad,” <i>arxiv</i>. 2023.","chicago":"Nowakowski, Michał, Marina Huber-Gedert, Hossam Elgabarty, Jacek Kubicki, Ahmet Kertem, Natalia Lindner, Dimitry Khakhulin, et al. “Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” <i>Arxiv</i>, 2023."},"abstract":[{"text":"Effective photoinduced charge transfer makes molecular bimetallic assemblies attractive for applications as active light induced proton reduction systems. For a more sustainable future, development of competitive base metal dyads is mandatory. However, the electron transfer mechanisms from the photosensitizer to the proton reduction catalyst in base metal dyads remain so far unexplored. We study a Fe-Co dyad that exhibits photocatalytic H2 production activity using femtosecond X-ray emission spectroscopy, complemented by ultrafast optical spectroscopy and theoretical time-dependent DFT calculations, to understand the electronic and structural dynamics after photoexcitation and during the subsequent charge transfer process from the FeII photosensitizer to the cobaloxime catalyst. Using this novel approach, the simultaneous measurement of the transient Kalpha X-ray emission at the iron and cobalt K-edges in a two-colour experiment is enabled making it possible to correlate the excited state dynamics to the electron transfer processes. The methodology, therefore, provides a clear and direct spectroscopic evidence of the Fe->Co electron transfer responsible for the proton reduction activity.","lang":"eng"}],"year":"2023","publication":"arxiv","type":"preprint"},{"quality_controlled":"1","year":"2023","date_created":"2022-01-11T13:24:00Z","publisher":"Elsevier","title":"Variational Learning of Euler–Lagrange Dynamics from Data","publication":"Journal of Computational and Applied Mathematics","file":[{"content_type":"application/pdf","file_size":3640770,"file_name":"ShadowLagrangian_revision1_journal_style_arxiv.pdf","creator":"coffen","relation":"main_file","title":"Variational Learning of Euler–Lagrange Dynamics from Data","description":"The principle of least action is one of the most fundamental physical principle. It says that among all possible motions\nconnecting two points in a phase space, the system will exhibit those motions which extremise an action functional.\nMany qualitative features of dynamical systems, such as the presence of conservation laws and energy balance equa-\ntions, are related to the existence of an action functional. Incorporating variational structure into learning algorithms\nfor dynamical systems is, therefore, crucial in order to make sure that the learned model shares important features\nwith the exact physical system. In this paper we show how to incorporate variational principles into trajectory predic-\ntions of learned dynamical systems. The novelty of this work is that (1) our technique relies only on discrete position\ndata of observed trajectories. Velocities or conjugate momenta do not need to be observed or approximated and no\nprior knowledge about the form of the variational principle is assumed. Instead, they are recovered using backward\nerror analysis. (2) Moreover, our technique compensates discretisation errors when trajectories are computed from the\nlearned system. This is important when moderate to large step-sizes are used and high accuracy is required. For this,\nwe introduce and rigorously analyse the concept of inverse modified Lagrangians by developing an inverse version of\nvariational backward error analysis. (3) Finally, we introduce a method to perform system identification from position\nobservations only, based on variational backward error analysis.","access_level":"open_access","file_id":"32274","date_updated":"2022-06-28T15:25:50Z","date_created":"2022-06-28T15:25:50Z"}],"abstract":[{"lang":"eng","text":"The principle of least action is one of the most fundamental physical principle. It says that among all possible motions connecting two points in a phase space, the system will exhibit those motions which extremise an action functional. Many qualitative features of dynamical systems, such as the presence of conservation laws and energy balance equations, are related to the existence of an action functional. Incorporating variational structure into learning algorithms for dynamical systems is, therefore, crucial in order to make sure that the learned model shares important features with the exact physical system. In this paper we show how to incorporate variational principles into trajectory predictions of learned dynamical systems. The novelty of this work is that (1) our technique relies only on discrete position data of observed trajectories. Velocities or conjugate momenta do not need to be observed or approximated and no prior knowledge about the form of the variational principle is assumed. Instead, they are recovered using backward error analysis. (2) Moreover, our technique compensates discretisation errors when trajectories are computed from the learned system. This is important when moderate to large step-sizes are used and high accuracy is required. For this,\r\nwe introduce and rigorously analyse the concept of inverse modified Lagrangians by developing an inverse version of variational backward error analysis. (3) Finally, we introduce a method to perform system identification from position observations only, based on variational backward error analysis."}],"external_id":{"arxiv":["2112.12619"]},"language":[{"iso":"eng"}],"keyword":["Lagrangian learning","variational backward error analysis","modified Lagrangian","variational integrators","physics informed learning"],"ddc":["510"],"related_material":{"link":[{"url":"https://github.com/Christian-Offen/LagrangianShadowIntegration","relation":"software"}]},"has_accepted_license":"1","publication_identifier":{"issn":["0377-0427"]},"publication_status":"epub_ahead","page":"114780","intvolume":"       421","citation":{"apa":"Ober-Blöbaum, S., &#38; Offen, C. (2023). Variational Learning of Euler–Lagrange Dynamics from Data. <i>Journal of Computational and Applied Mathematics</i>, <i>421</i>, 114780. <a href=\"https://doi.org/10.1016/j.cam.2022.114780\">https://doi.org/10.1016/j.cam.2022.114780</a>","short":"S. Ober-Blöbaum, C. Offen, Journal of Computational and Applied Mathematics 421 (2023) 114780.","mla":"Ober-Blöbaum, Sina, and Christian Offen. “Variational Learning of Euler–Lagrange Dynamics from Data.” <i>Journal of Computational and Applied Mathematics</i>, vol. 421, Elsevier, 2023, p. 114780, doi:<a href=\"https://doi.org/10.1016/j.cam.2022.114780\">10.1016/j.cam.2022.114780</a>.","bibtex":"@article{Ober-Blöbaum_Offen_2023, title={Variational Learning of Euler–Lagrange Dynamics from Data}, volume={421}, DOI={<a href=\"https://doi.org/10.1016/j.cam.2022.114780\">10.1016/j.cam.2022.114780</a>}, journal={Journal of Computational and Applied Mathematics}, publisher={Elsevier}, author={Ober-Blöbaum, Sina and Offen, Christian}, year={2023}, pages={114780} }","chicago":"Ober-Blöbaum, Sina, and Christian Offen. “Variational Learning of Euler–Lagrange Dynamics from Data.” <i>Journal of Computational and Applied Mathematics</i> 421 (2023): 114780. <a href=\"https://doi.org/10.1016/j.cam.2022.114780\">https://doi.org/10.1016/j.cam.2022.114780</a>.","ieee":"S. Ober-Blöbaum and C. Offen, “Variational Learning of Euler–Lagrange Dynamics from Data,” <i>Journal of Computational and Applied Mathematics</i>, vol. 421, p. 114780, 2023, doi: <a href=\"https://doi.org/10.1016/j.cam.2022.114780\">10.1016/j.cam.2022.114780</a>.","ama":"Ober-Blöbaum S, Offen C. Variational Learning of Euler–Lagrange Dynamics from Data. <i>Journal of Computational and Applied Mathematics</i>. 2023;421:114780. doi:<a href=\"https://doi.org/10.1016/j.cam.2022.114780\">10.1016/j.cam.2022.114780</a>"},"volume":421,"author":[{"full_name":"Ober-Blöbaum, Sina","id":"16494","last_name":"Ober-Blöbaum","first_name":"Sina"},{"first_name":"Christian","id":"85279","full_name":"Offen, Christian","last_name":"Offen","orcid":"0000-0002-5940-8057"}],"date_updated":"2023-08-10T08:42:39Z","oa":"1","doi":"10.1016/j.cam.2022.114780","type":"journal_article","status":"public","department":[{"_id":"636"}],"user_id":"85279","_id":"29240","file_date_updated":"2022-06-28T15:25:50Z","article_type":"original"}]