[{"author":[{"last_name":"Ansotegui","full_name":"Ansotegui, Carlos","first_name":"Carlos"},{"last_name":"Pon","full_name":"Pon, Josep","first_name":"Josep"},{"first_name":"Meinolf","last_name":"Sellmann","full_name":"Sellmann, Meinolf"},{"first_name":"Kevin","last_name":"Tierney","full_name":"Tierney, Kevin"}],"date_created":"2019-09-09T09:34:14Z","date_updated":"2022-01-06T06:51:29Z","title":"Reactive Dialectic Search Portfolios for MaxSAT.","page":"765-772","citation":{"short":"C. Ansotegui, J. Pon, M. Sellmann, K. Tierney, in: AAAI, 2017, pp. 765–772.","bibtex":"@inproceedings{Ansotegui_Pon_Sellmann_Tierney_2017, title={Reactive Dialectic Search Portfolios for MaxSAT.}, booktitle={AAAI}, author={Ansotegui, Carlos and Pon, Josep and Sellmann, Meinolf and Tierney, Kevin}, year={2017}, pages={765–772} }","mla":"Ansotegui, Carlos, et al. “Reactive Dialectic Search Portfolios for MaxSAT.” <i>AAAI</i>, 2017, pp. 765–72.","apa":"Ansotegui, C., Pon, J., Sellmann, M., &#38; Tierney, K. (2017). Reactive Dialectic Search Portfolios for MaxSAT. In <i>AAAI</i> (pp. 765–772).","ama":"Ansotegui C, Pon J, Sellmann M, Tierney K. Reactive Dialectic Search Portfolios for MaxSAT. In: <i>AAAI</i>. ; 2017:765-772.","chicago":"Ansotegui, Carlos, Josep Pon, Meinolf Sellmann, and Kevin Tierney. “Reactive Dialectic Search Portfolios for MaxSAT.” In <i>AAAI</i>, 765–72, 2017.","ieee":"C. Ansotegui, J. Pon, M. Sellmann, and K. Tierney, “Reactive Dialectic Search Portfolios for MaxSAT.,” in <i>AAAI</i>, 2017, pp. 765–772."},"year":"2017","user_id":"40778","_id":"13157","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"publication":"AAAI","type":"conference","status":"public"},{"abstract":[{"lang":"eng","text":"Abstract The reaction of Cu(I) bisguanidine complexes with nitric oxide and the formation of intermediate species were monitored via UV-vis spectroscopy at low temperature, with the occurrence of characteristic absorption bands. The origin of the emerging species and their character were substantiated by electron paramagnetic resonance (EPR) measurements and density functional theory (DFT) studies showing a delocalized {CuNO}11 radical species. Furthermore, this system was transferred to the SuperFocus mixer setup, which allows rapid mixing and the determination of decay constants at ambient temperatures of the thermally sensitive species. However, these experiments demonstrated the limits of these systems, such as the NO saturation in organic solvents and a preferably precise temperature control within the SuperFocus mixer, which should be addressed in the future."}],"status":"public","type":"journal_article","publication":"Chemical Engineering \\& Technology","keyword":["Copper guanidine complexes","Nitric oxide","SuperFocus mixer"],"language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13187","user_id":"40778","year":"2017","citation":{"ieee":"A. Oppermann <i>et al.</i>, “Detection of Copper Bisguanidine NO Adducts by UV-vis Spectroscopy and a SuperFocus Mixer,” <i>Chemical Engineering \\&#38; Technology</i>, vol. 40, no. 8, pp. 1475–1483, 2017.","chicago":"Oppermann, Alexander, Larissa Laurini, Fabian Etscheidt, Katharina Hollmann, Florian Strassl, Alexander Hoffmann, Daniela Schurr, Roland Dittmeyer, Günter Rinke, and Sonja Herres-Pawlis. “Detection of Copper Bisguanidine NO Adducts by UV-Vis Spectroscopy and a SuperFocus Mixer.” <i>Chemical Engineering \\&#38; Technology</i> 40, no. 8 (2017): 1475–83. <a href=\"https://doi.org/10.1002/ceat.201600691\">https://doi.org/10.1002/ceat.201600691</a>.","ama":"Oppermann A, Laurini L, Etscheidt F, et al. Detection of Copper Bisguanidine NO Adducts by UV-vis Spectroscopy and a SuperFocus Mixer. <i>Chemical Engineering \\&#38; Technology</i>. 2017;40(8):1475-1483. doi:<a href=\"https://doi.org/10.1002/ceat.201600691\">10.1002/ceat.201600691</a>","apa":"Oppermann, A., Laurini, L., Etscheidt, F., Hollmann, K., Strassl, F., Hoffmann, A., … Herres-Pawlis, S. (2017). Detection of Copper Bisguanidine NO Adducts by UV-vis Spectroscopy and a SuperFocus Mixer. <i>Chemical Engineering \\&#38; Technology</i>, <i>40</i>(8), 1475–1483. <a href=\"https://doi.org/10.1002/ceat.201600691\">https://doi.org/10.1002/ceat.201600691</a>","short":"A. Oppermann, L. Laurini, F. Etscheidt, K. Hollmann, F. Strassl, A. Hoffmann, D. Schurr, R. Dittmeyer, G. Rinke, S. Herres-Pawlis, Chemical Engineering \\&#38; Technology 40 (2017) 1475–1483.","bibtex":"@article{Oppermann_Laurini_Etscheidt_Hollmann_Strassl_Hoffmann_Schurr_Dittmeyer_Rinke_Herres-Pawlis_2017, title={Detection of Copper Bisguanidine NO Adducts by UV-vis Spectroscopy and a SuperFocus Mixer}, volume={40}, DOI={<a href=\"https://doi.org/10.1002/ceat.201600691\">10.1002/ceat.201600691</a>}, number={8}, journal={Chemical Engineering \\&#38; Technology}, author={Oppermann, Alexander and Laurini, Larissa and Etscheidt, Fabian and Hollmann, Katharina and Strassl, Florian and Hoffmann, Alexander and Schurr, Daniela and Dittmeyer, Roland and Rinke, Günter and Herres-Pawlis, Sonja}, year={2017}, pages={1475–1483} }","mla":"Oppermann, Alexander, et al. “Detection of Copper Bisguanidine NO Adducts by UV-Vis Spectroscopy and a SuperFocus Mixer.” <i>Chemical Engineering \\&#38; Technology</i>, vol. 40, no. 8, 2017, pp. 1475–83, doi:<a href=\"https://doi.org/10.1002/ceat.201600691\">10.1002/ceat.201600691</a>."},"page":"1475-1483","intvolume":"        40","issue":"8","title":"Detection of Copper Bisguanidine NO Adducts by UV-vis Spectroscopy and a SuperFocus Mixer","doi":"10.1002/ceat.201600691","date_updated":"2022-01-06T06:51:30Z","date_created":"2019-09-11T11:01:30Z","author":[{"full_name":"Oppermann, Alexander","last_name":"Oppermann","first_name":"Alexander"},{"first_name":"Larissa","last_name":"Laurini","full_name":"Laurini, Larissa"},{"first_name":"Fabian","last_name":"Etscheidt","full_name":"Etscheidt, Fabian"},{"last_name":"Hollmann","full_name":"Hollmann, Katharina","first_name":"Katharina"},{"last_name":"Strassl","full_name":"Strassl, Florian","first_name":"Florian"},{"last_name":"Hoffmann","full_name":"Hoffmann, Alexander","first_name":"Alexander"},{"first_name":"Daniela","full_name":"Schurr, Daniela","last_name":"Schurr"},{"last_name":"Dittmeyer","full_name":"Dittmeyer, Roland","first_name":"Roland"},{"last_name":"Rinke","full_name":"Rinke, Günter","first_name":"Günter"},{"first_name":"Sonja","last_name":"Herres-Pawlis","full_name":"Herres-Pawlis, Sonja"}],"volume":40},{"language":[{"iso":"eng"}],"_id":"13200","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"user_id":"40778","status":"public","publication":"Phys. Rev. B","type":"journal_article","title":"Geometrically Disordered Network Models, Quenched Quantum Gravity, and Critical Behavior at Quantum Hall Plateau Transitions","doi":"10.1103/PhysRevB.95.125414","date_updated":"2022-01-06T06:51:30Z","publisher":"American Physical Society","volume":95,"author":[{"full_name":"Gruzberg, Ilya","last_name":"Gruzberg","first_name":"Ilya"},{"first_name":"Andreas","full_name":"Klümper, Andreas","last_name":"Klümper"},{"last_name":"Nuding","full_name":"Nuding, Win","first_name":"Win"},{"last_name":"Sedrakyan","full_name":"Sedrakyan, Ara","first_name":"Ara"}],"date_created":"2019-09-13T07:06:52Z","year":"2017","intvolume":"        95","page":"125414","citation":{"apa":"Gruzberg, I., Klümper, A., Nuding, W., &#38; Sedrakyan, A. (2017). Geometrically Disordered Network Models, Quenched Quantum Gravity, and Critical Behavior at Quantum Hall Plateau Transitions. <i>Phys. Rev. B</i>, <i>95</i>, 125414. <a href=\"https://doi.org/10.1103/PhysRevB.95.125414\">https://doi.org/10.1103/PhysRevB.95.125414</a>","mla":"Gruzberg, Ilya, et al. “Geometrically Disordered Network Models, Quenched Quantum Gravity, and Critical Behavior at Quantum Hall Plateau Transitions.” <i>Phys. Rev. B</i>, vol. 95, American Physical Society, 2017, p. 125414, doi:<a href=\"https://doi.org/10.1103/PhysRevB.95.125414\">10.1103/PhysRevB.95.125414</a>.","short":"I. Gruzberg, A. Klümper, W. Nuding, A. Sedrakyan, Phys. Rev. B 95 (2017) 125414.","bibtex":"@article{Gruzberg_Klümper_Nuding_Sedrakyan_2017, title={Geometrically Disordered Network Models, Quenched Quantum Gravity, and Critical Behavior at Quantum Hall Plateau Transitions}, volume={95}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.95.125414\">10.1103/PhysRevB.95.125414</a>}, journal={Phys. Rev. B}, publisher={American Physical Society}, author={Gruzberg, Ilya and Klümper, Andreas and Nuding, Win and Sedrakyan, Ara}, year={2017}, pages={125414} }","ieee":"I. Gruzberg, A. Klümper, W. Nuding, and A. Sedrakyan, “Geometrically Disordered Network Models, Quenched Quantum Gravity, and Critical Behavior at Quantum Hall Plateau Transitions,” <i>Phys. Rev. B</i>, vol. 95, p. 125414, 2017.","chicago":"Gruzberg, Ilya, Andreas Klümper, Win Nuding, and Ara Sedrakyan. “Geometrically Disordered Network Models, Quenched Quantum Gravity, and Critical Behavior at Quantum Hall Plateau Transitions.” <i>Phys. Rev. B</i> 95 (2017): 125414. <a href=\"https://doi.org/10.1103/PhysRevB.95.125414\">https://doi.org/10.1103/PhysRevB.95.125414</a>.","ama":"Gruzberg I, Klümper A, Nuding W, Sedrakyan A. Geometrically Disordered Network Models, Quenched Quantum Gravity, and Critical Behavior at Quantum Hall Plateau Transitions. <i>Phys Rev B</i>. 2017;95:125414. doi:<a href=\"https://doi.org/10.1103/PhysRevB.95.125414\">10.1103/PhysRevB.95.125414</a>"}},{"user_id":"71692","department":[{"_id":"304"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13238","language":[{"iso":"eng"}],"keyword":["density functional theory","bonding","crystal orbital Hamilton population","indium nanowires","phase transition"],"type":"journal_article","publication":"Journal of Computational Chemistry","status":"public","abstract":[{"lang":"eng","text":"A numerically efficient yet highly accurate implementation of the crystal orbital Hamilton population (COHP) scheme for plane-wave calculations is presented. It is based on the projector-augmented wave (PAW) formalism in combination with norm-conserving pseudopotentials and allows to extract chemical interactions between atoms from band-structure calculations even for large and complex systems. The potential of the present COHP implementation is demonstrated by an in-depth analysis of the intensively investigated metal-insulator transition in atomic-scale indium wires self-assembled on the Si(111) surface. Thereby bond formation between In atoms of adjacent zigzag chains is found to be instrumental for the phase change. © 2017 Wiley Periodicals, Inc."}],"date_created":"2019-09-16T12:39:15Z","author":[{"last_name":"Lücke","full_name":"Lücke, Andreas","first_name":"Andreas"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","last_name":"Gerstmann"},{"first_name":"Thomas D.","last_name":"Kühne","full_name":"Kühne, Thomas D."},{"first_name":"Wolf G.","last_name":"Schmidt","full_name":"Schmidt, Wolf G."}],"volume":38,"date_updated":"2022-01-06T06:51:31Z","doi":"10.1002/jcc.24878","title":"Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition","issue":"26","publication_status":"published","citation":{"chicago":"Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf G. Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.” <i>Journal of Computational Chemistry</i> 38, no. 26 (2017): 2276–82. <a href=\"https://doi.org/10.1002/jcc.24878\">https://doi.org/10.1002/jcc.24878</a>.","ieee":"A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition,” <i>Journal of Computational Chemistry</i>, vol. 38, no. 26, pp. 2276–2282, 2017.","ama":"Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. <i>Journal of Computational Chemistry</i>. 2017;38(26):2276-2282. doi:<a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>","apa":"Lücke, A., Gerstmann, U., Kühne, T. D., &#38; Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. <i>Journal of Computational Chemistry</i>, <i>38</i>(26), 2276–2282. <a href=\"https://doi.org/10.1002/jcc.24878\">https://doi.org/10.1002/jcc.24878</a>","bibtex":"@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition}, volume={38}, DOI={<a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>}, number={26}, journal={Journal of Computational Chemistry}, author={Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf G.}, year={2017}, pages={2276–2282} }","mla":"Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.” <i>Journal of Computational Chemistry</i>, vol. 38, no. 26, 2017, pp. 2276–82, doi:<a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>.","short":"A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 2276–2282."},"page":"2276-2282","intvolume":"        38","year":"2017"},{"publication_status":"published","issue":"8","year":"2017","intvolume":"       146","page":"084503","citation":{"chicago":"Azadi,  Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo.” <i>The Journal of Chemical Physics</i> 146, no. 8 (2017): 084503. <a href=\"https://doi.org/10.1063/1.4976836\">https://doi.org/10.1063/1.4976836</a>.","ieee":"Sam  Azadi and T. D. Kühne, “High-pressure hydrogen sulfide by diffusion quantum Monte Carlo,” <i>The Journal of Chemical Physics</i>, vol. 146, no. 8, p. 084503, 2017.","ama":"Azadi  Sam , Kühne TD. High-pressure hydrogen sulfide by diffusion quantum Monte Carlo. <i>The Journal of Chemical Physics</i>. 2017;146(8):084503. doi:<a href=\"https://doi.org/10.1063/1.4976836\">10.1063/1.4976836</a>","mla":"Azadi,  Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo.” <i>The Journal of Chemical Physics</i>, vol. 146, no. 8, 2017, p. 084503, doi:<a href=\"https://doi.org/10.1063/1.4976836\">10.1063/1.4976836</a>.","short":"Sam  Azadi, T.D. Kühne, The Journal of Chemical Physics 146 (2017) 084503.","bibtex":"@article{Azadi_Kühne_2017, title={High-pressure hydrogen sulfide by diffusion quantum Monte Carlo}, volume={146}, DOI={<a href=\"https://doi.org/10.1063/1.4976836\">10.1063/1.4976836</a>}, number={8}, journal={The Journal of Chemical Physics}, author={Azadi,  Sam  and Kühne, Thomas D.}, year={2017}, pages={084503} }","apa":"Azadi,  Sam , &#38; Kühne, T. D. (2017). High-pressure hydrogen sulfide by diffusion quantum Monte Carlo. <i>The Journal of Chemical Physics</i>, <i>146</i>(8), 084503. <a href=\"https://doi.org/10.1063/1.4976836\">https://doi.org/10.1063/1.4976836</a>"},"date_updated":"2022-01-06T06:51:31Z","volume":146,"author":[{"full_name":"Azadi,  Sam ","last_name":"Azadi","first_name":" Sam "},{"last_name":"Kühne","full_name":"Kühne, Thomas D.","first_name":"Thomas D."}],"date_created":"2019-09-16T12:51:16Z","title":"High-pressure hydrogen sulfide by diffusion quantum Monte Carlo","doi":"10.1063/1.4976836","publication":"The Journal of Chemical Physics","type":"journal_article","status":"public","_id":"13239","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"304"}],"user_id":"71692","language":[{"iso":"eng"}]},{"language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13242","user_id":"40778","abstract":[{"text":"Initial state-selected reaction probabilities for the H+CH4→H2+CH3 reaction on a recently developed potential energy surface which employs neutral network fitting based on permutational invariant polynomials are reported. The quantum dynamics calculations use the quantum transition state concept and the multi-layer multi-configurational time-dependent Hartree approach and study the reaction process in full-dimensionality for vanishing total angular momentum. A detailed comparison with previous results obtained on other high-level potential energy surfaces is given. The connection between the level of quantum state resolution and the sensitivity of the results on differences in the potential energy surfaces is highlighted. Employing a decomposition of the total reactivity into contributions of the different vibrational states of the activated complex, it is found that differences between the potential energy surfaces are mainly related to the umbrella motion of the methyl group.","lang":"eng"}],"status":"public","type":"journal_article","publication":"Chemical Physics","title":"H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces","doi":"https://doi.org/10.1016/j.chemphys.2016.08.032","date_updated":"2022-01-06T06:51:31Z","date_created":"2019-09-17T06:36:49Z","author":[{"full_name":"Ellerbrock, Roman","last_name":"Ellerbrock","first_name":"Roman"},{"first_name":"Uwe","last_name":"Manthe","full_name":"Manthe, Uwe"}],"volume":482,"year":"2017","citation":{"apa":"Ellerbrock, R., &#38; Manthe, U. (2017). H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces. <i>Chemical Physics</i>, <i>482</i>, 106–112. <a href=\"https://doi.org/10.1016/j.chemphys.2016.08.032\">https://doi.org/10.1016/j.chemphys.2016.08.032</a>","short":"R. Ellerbrock, U. Manthe, Chemical Physics 482 (2017) 106–112.","bibtex":"@article{Ellerbrock_Manthe_2017, title={H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces}, volume={482}, DOI={<a href=\"https://doi.org/10.1016/j.chemphys.2016.08.032\">https://doi.org/10.1016/j.chemphys.2016.08.032</a>}, journal={Chemical Physics}, author={Ellerbrock, Roman and Manthe, Uwe}, year={2017}, pages={106–112} }","mla":"Ellerbrock, Roman, and Uwe Manthe. “H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces.” <i>Chemical Physics</i>, vol. 482, 2017, pp. 106–12, doi:<a href=\"https://doi.org/10.1016/j.chemphys.2016.08.032\">https://doi.org/10.1016/j.chemphys.2016.08.032</a>.","chicago":"Ellerbrock, Roman, and Uwe Manthe. “H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces.” <i>Chemical Physics</i> 482 (2017): 106–12. <a href=\"https://doi.org/10.1016/j.chemphys.2016.08.032\">https://doi.org/10.1016/j.chemphys.2016.08.032</a>.","ieee":"R. Ellerbrock and U. Manthe, “H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces,” <i>Chemical Physics</i>, vol. 482, pp. 106–112, 2017.","ama":"Ellerbrock R, Manthe U. H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces. <i>Chemical Physics</i>. 2017;482:106-112. doi:<a href=\"https://doi.org/10.1016/j.chemphys.2016.08.032\">https://doi.org/10.1016/j.chemphys.2016.08.032</a>"},"intvolume":"       482","page":"106 - 112","publication_identifier":{"issn":["0301-0104"]}},{"user_id":"40778","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13276","language":[{"iso":"eng"}],"type":"journal_article","publication":"Computer Physics Communications","status":"public","author":[{"first_name":"Gábor","full_name":"Rutkai, Gábor","last_name":"Rutkai"},{"first_name":"Andreas","full_name":"Köster, Andreas","last_name":"Köster"},{"full_name":"Guevara-Carrion, Gabriela","last_name":"Guevara-Carrion","first_name":"Gabriela"},{"first_name":"Tatjana","last_name":"Janzen","full_name":"Janzen, Tatjana"},{"first_name":"Michael","full_name":"Schappals, Michael","last_name":"Schappals"},{"full_name":"Glass, Colin W.","last_name":"Glass","first_name":"Colin W."},{"first_name":"Martin","last_name":"Bernreuther","full_name":"Bernreuther, Martin"},{"full_name":"Wafai, Amer","last_name":"Wafai","first_name":"Amer"},{"first_name":"Simon","last_name":"Stephan","full_name":"Stephan, Simon"},{"full_name":"Kohns, Maximilian","last_name":"Kohns","first_name":"Maximilian"},{"last_name":"Reiser","full_name":"Reiser, Steffen","first_name":"Steffen"},{"last_name":"Deublein","full_name":"Deublein, Stephan","first_name":"Stephan"},{"last_name":"Horsch","full_name":"Horsch, Martin","first_name":"Martin"},{"full_name":"Hasse, Hans","last_name":"Hasse","first_name":"Hans"},{"full_name":"Vrabec, Jadran","last_name":"Vrabec","first_name":"Jadran"}],"date_created":"2019-09-18T08:50:35Z","volume":221,"date_updated":"2022-01-06T06:51:31Z","doi":"10.1016/j.cpc.2017.07.025","title":"ms2: A Molecular Simulation Tool for Thermodynamic Properties, Release 3.0","publication_status":"published","publication_identifier":{"issn":["0010-4655"]},"citation":{"ama":"Rutkai G, Köster A, Guevara-Carrion G, et al. ms2: A Molecular Simulation Tool for Thermodynamic Properties, Release 3.0. <i>Computer Physics Communications</i>. 2017;221:343-351. doi:<a href=\"https://doi.org/10.1016/j.cpc.2017.07.025\">10.1016/j.cpc.2017.07.025</a>","chicago":"Rutkai, Gábor, Andreas Köster, Gabriela Guevara-Carrion, Tatjana Janzen, Michael Schappals, Colin W. Glass, Martin Bernreuther, et al. “Ms2: A Molecular Simulation Tool for Thermodynamic Properties, Release 3.0.” <i>Computer Physics Communications</i> 221 (2017): 343–51. <a href=\"https://doi.org/10.1016/j.cpc.2017.07.025\">https://doi.org/10.1016/j.cpc.2017.07.025</a>.","ieee":"G. Rutkai <i>et al.</i>, “ms2: A Molecular Simulation Tool for Thermodynamic Properties, Release 3.0,” <i>Computer Physics Communications</i>, vol. 221, pp. 343–351, 2017.","bibtex":"@article{Rutkai_Köster_Guevara-Carrion_Janzen_Schappals_Glass_Bernreuther_Wafai_Stephan_Kohns_et al._2017, title={ms2: A Molecular Simulation Tool for Thermodynamic Properties, Release 3.0}, volume={221}, DOI={<a href=\"https://doi.org/10.1016/j.cpc.2017.07.025\">10.1016/j.cpc.2017.07.025</a>}, journal={Computer Physics Communications}, author={Rutkai, Gábor and Köster, Andreas and Guevara-Carrion, Gabriela and Janzen, Tatjana and Schappals, Michael and Glass, Colin W. and Bernreuther, Martin and Wafai, Amer and Stephan, Simon and Kohns, Maximilian and et al.}, year={2017}, pages={343–351} }","short":"G. Rutkai, A. Köster, G. Guevara-Carrion, T. Janzen, M. Schappals, C.W. Glass, M. Bernreuther, A. Wafai, S. Stephan, M. Kohns, S. Reiser, S. Deublein, M. Horsch, H. Hasse, J. Vrabec, Computer Physics Communications 221 (2017) 343–351.","mla":"Rutkai, Gábor, et al. “Ms2: A Molecular Simulation Tool for Thermodynamic Properties, Release 3.0.” <i>Computer Physics Communications</i>, vol. 221, 2017, pp. 343–51, doi:<a href=\"https://doi.org/10.1016/j.cpc.2017.07.025\">10.1016/j.cpc.2017.07.025</a>.","apa":"Rutkai, G., Köster, A., Guevara-Carrion, G., Janzen, T., Schappals, M., Glass, C. W., … Vrabec, J. (2017). ms2: A Molecular Simulation Tool for Thermodynamic Properties, Release 3.0. <i>Computer Physics Communications</i>, <i>221</i>, 343–351. <a href=\"https://doi.org/10.1016/j.cpc.2017.07.025\">https://doi.org/10.1016/j.cpc.2017.07.025</a>"},"page":"343-351","intvolume":"       221","year":"2017"},{"year":"2017","page":"144502","intvolume":"       147","citation":{"bibtex":"@article{Köster_Mausbach_Vrabec_2017, title={Premelting, Solid-Fluid Equilibria, and Thermodynamic Properties in the High Density Region Based on the Lennard-Jones Potential}, volume={147}, DOI={<a href=\"https://doi.org/10.1063/1.4990667\">10.1063/1.4990667</a>}, number={14}, journal={The Journal of Chemical Physics}, author={Köster, Andreas and Mausbach, Peter and Vrabec, Jadran}, year={2017}, pages={144502} }","short":"A. Köster, P. Mausbach, J. Vrabec, The Journal of Chemical Physics 147 (2017) 144502.","mla":"Köster, Andreas, et al. “Premelting, Solid-Fluid Equilibria, and Thermodynamic Properties in the High Density Region Based on the Lennard-Jones Potential.” <i>The Journal of Chemical Physics</i>, vol. 147, no. 14, 2017, p. 144502, doi:<a href=\"https://doi.org/10.1063/1.4990667\">10.1063/1.4990667</a>.","apa":"Köster, A., Mausbach, P., &#38; Vrabec, J. (2017). Premelting, Solid-Fluid Equilibria, and Thermodynamic Properties in the High Density Region Based on the Lennard-Jones Potential. <i>The Journal of Chemical Physics</i>, <i>147</i>(14), 144502. <a href=\"https://doi.org/10.1063/1.4990667\">https://doi.org/10.1063/1.4990667</a>","chicago":"Köster, Andreas, Peter Mausbach, and Jadran Vrabec. “Premelting, Solid-Fluid Equilibria, and Thermodynamic Properties in the High Density Region Based on the Lennard-Jones Potential.” <i>The Journal of Chemical Physics</i> 147, no. 14 (2017): 144502. <a href=\"https://doi.org/10.1063/1.4990667\">https://doi.org/10.1063/1.4990667</a>.","ieee":"A. Köster, P. Mausbach, and J. Vrabec, “Premelting, Solid-Fluid Equilibria, and Thermodynamic Properties in the High Density Region Based on the Lennard-Jones Potential,” <i>The Journal of Chemical Physics</i>, vol. 147, no. 14, p. 144502, 2017.","ama":"Köster A, Mausbach P, Vrabec J. Premelting, Solid-Fluid Equilibria, and Thermodynamic Properties in the High Density Region Based on the Lennard-Jones Potential. <i>The Journal of Chemical Physics</i>. 2017;147(14):144502. doi:<a href=\"https://doi.org/10.1063/1.4990667\">10.1063/1.4990667</a>"},"issue":"14","title":"Premelting, Solid-Fluid Equilibria, and Thermodynamic Properties in the High Density Region Based on the Lennard-Jones Potential","doi":"10.1063/1.4990667","date_updated":"2022-01-06T06:51:31Z","volume":147,"author":[{"last_name":"Köster","full_name":"Köster, Andreas","first_name":"Andreas"},{"full_name":"Mausbach, Peter","last_name":"Mausbach","first_name":"Peter"},{"last_name":"Vrabec","full_name":"Vrabec, Jadran","first_name":"Jadran"}],"date_created":"2019-09-18T08:53:00Z","status":"public","publication":"The Journal of Chemical Physics","type":"journal_article","language":[{"iso":"eng"}],"_id":"13277","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"user_id":"40778"},{"language":[{"iso":"eng"}],"user_id":"40778","_id":"13278","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","publication":"Industrial & Engineering Chemistry Research","type":"journal_article","doi":"10.1021/acs.iecr.7b01360","title":"Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria","volume":56,"date_created":"2019-09-18T08:55:15Z","author":[{"full_name":"Fingerhut, Robin","last_name":"Fingerhut","first_name":"Robin"},{"last_name":"Chen","full_name":"Chen, Wei-Lin","first_name":"Wei-Lin"},{"last_name":"Schedemann","full_name":"Schedemann, Andre","first_name":"Andre"},{"first_name":"Wilfried","full_name":"Cordes, Wilfried","last_name":"Cordes"},{"last_name":"Rarey","full_name":"Rarey, Jürgen","first_name":"Jürgen"},{"last_name":"Hsieh","full_name":"Hsieh, Chieh-Ming","first_name":"Chieh-Ming"},{"first_name":"Jadran","last_name":"Vrabec","full_name":"Vrabec, Jadran"},{"first_name":"Shiang-Tai","full_name":"Lin, Shiang-Tai","last_name":"Lin"}],"date_updated":"2022-01-06T06:51:31Z","intvolume":"        56","page":"9868-9884","citation":{"ama":"Fingerhut R, Chen W-L, Schedemann A, et al. Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria. <i>Industrial &#38; Engineering Chemistry Research</i>. 2017;56(35):9868-9884. doi:<a href=\"https://doi.org/10.1021/acs.iecr.7b01360\">10.1021/acs.iecr.7b01360</a>","ieee":"R. Fingerhut <i>et al.</i>, “Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria,” <i>Industrial &#38; Engineering Chemistry Research</i>, vol. 56, no. 35, pp. 9868–9884, 2017.","chicago":"Fingerhut, Robin, Wei-Lin Chen, Andre Schedemann, Wilfried Cordes, Jürgen Rarey, Chieh-Ming Hsieh, Jadran Vrabec, and Shiang-Tai Lin. “Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria.” <i>Industrial &#38; Engineering Chemistry Research</i> 56, no. 35 (2017): 9868–84. <a href=\"https://doi.org/10.1021/acs.iecr.7b01360\">https://doi.org/10.1021/acs.iecr.7b01360</a>.","apa":"Fingerhut, R., Chen, W.-L., Schedemann, A., Cordes, W., Rarey, J., Hsieh, C.-M., … Lin, S.-T. (2017). Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria. <i>Industrial &#38; Engineering Chemistry Research</i>, <i>56</i>(35), 9868–9884. <a href=\"https://doi.org/10.1021/acs.iecr.7b01360\">https://doi.org/10.1021/acs.iecr.7b01360</a>","short":"R. Fingerhut, W.-L. Chen, A. Schedemann, W. Cordes, J. Rarey, C.-M. Hsieh, J. Vrabec, S.-T. Lin, Industrial &#38; Engineering Chemistry Research 56 (2017) 9868–9884.","mla":"Fingerhut, Robin, et al. “Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria.” <i>Industrial &#38; Engineering Chemistry Research</i>, vol. 56, no. 35, 2017, pp. 9868–84, doi:<a href=\"https://doi.org/10.1021/acs.iecr.7b01360\">10.1021/acs.iecr.7b01360</a>.","bibtex":"@article{Fingerhut_Chen_Schedemann_Cordes_Rarey_Hsieh_Vrabec_Lin_2017, title={Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria}, volume={56}, DOI={<a href=\"https://doi.org/10.1021/acs.iecr.7b01360\">10.1021/acs.iecr.7b01360</a>}, number={35}, journal={Industrial &#38; Engineering Chemistry Research}, author={Fingerhut, Robin and Chen, Wei-Lin and Schedemann, Andre and Cordes, Wilfried and Rarey, Jürgen and Hsieh, Chieh-Ming and Vrabec, Jadran and Lin, Shiang-Tai}, year={2017}, pages={9868–9884} }"},"year":"2017","issue":"35"},{"date_updated":"2022-01-06T06:51:31Z","volume":13,"author":[{"full_name":"Schappals, Michael","last_name":"Schappals","first_name":"Michael"},{"full_name":"Mecklenfeld, Andreas","last_name":"Mecklenfeld","first_name":"Andreas"},{"last_name":"Kröger","full_name":"Kröger, Leif","first_name":"Leif"},{"last_name":"Botan","full_name":"Botan, Vitalie","first_name":"Vitalie"},{"last_name":"Köster","full_name":"Köster, Andreas","first_name":"Andreas"},{"full_name":"Stephan, Simon","last_name":"Stephan","first_name":"Simon"},{"first_name":"Edder J.","full_name":"García, Edder J.","last_name":"García"},{"first_name":"Gabor","full_name":"Rutkai, Gabor","last_name":"Rutkai"},{"first_name":"Gabriele","last_name":"Raabe","full_name":"Raabe, Gabriele"},{"last_name":"Klein","full_name":"Klein, Peter","first_name":"Peter"},{"first_name":"Kai","full_name":"Leonhard, Kai","last_name":"Leonhard"},{"last_name":"Glass","full_name":"Glass, Colin W.","first_name":"Colin W."},{"first_name":"Johannes","full_name":"Lenhard, Johannes","last_name":"Lenhard"},{"full_name":"Vrabec, Jadran","last_name":"Vrabec","first_name":"Jadran"},{"first_name":"Hans","last_name":"Hasse","full_name":"Hasse, Hans"}],"date_created":"2019-09-18T08:56:52Z","title":"Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom","doi":"10.1021/acs.jctc.7b00489","issue":"9","year":"2017","page":"4270-4280","intvolume":"        13","citation":{"mla":"Schappals, Michael, et al. “Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom.” <i>Journal of Chemical Theory and Computation</i>, vol. 13, no. 9, 2017, pp. 4270–80, doi:<a href=\"https://doi.org/10.1021/acs.jctc.7b00489\">10.1021/acs.jctc.7b00489</a>.","short":"M. Schappals, A. Mecklenfeld, L. Kröger, V. Botan, A. Köster, S. Stephan, E.J. García, G. Rutkai, G. Raabe, P. Klein, K. Leonhard, C.W. Glass, J. Lenhard, J. Vrabec, H. Hasse, Journal of Chemical Theory and Computation 13 (2017) 4270–4280.","bibtex":"@article{Schappals_Mecklenfeld_Kröger_Botan_Köster_Stephan_García_Rutkai_Raabe_Klein_et al._2017, title={Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom}, volume={13}, DOI={<a href=\"https://doi.org/10.1021/acs.jctc.7b00489\">10.1021/acs.jctc.7b00489</a>}, number={9}, journal={Journal of Chemical Theory and Computation}, author={Schappals, Michael and Mecklenfeld, Andreas and Kröger, Leif and Botan, Vitalie and Köster, Andreas and Stephan, Simon and García, Edder J. and Rutkai, Gabor and Raabe, Gabriele and Klein, Peter and et al.}, year={2017}, pages={4270–4280} }","apa":"Schappals, M., Mecklenfeld, A., Kröger, L., Botan, V., Köster, A., Stephan, S., … Hasse, H. (2017). Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom. <i>Journal of Chemical Theory and Computation</i>, <i>13</i>(9), 4270–4280. <a href=\"https://doi.org/10.1021/acs.jctc.7b00489\">https://doi.org/10.1021/acs.jctc.7b00489</a>","ama":"Schappals M, Mecklenfeld A, Kröger L, et al. Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom. <i>Journal of Chemical Theory and Computation</i>. 2017;13(9):4270-4280. doi:<a href=\"https://doi.org/10.1021/acs.jctc.7b00489\">10.1021/acs.jctc.7b00489</a>","chicago":"Schappals, Michael, Andreas Mecklenfeld, Leif Kröger, Vitalie Botan, Andreas Köster, Simon Stephan, Edder J. García, et al. “Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom.” <i>Journal of Chemical Theory and Computation</i> 13, no. 9 (2017): 4270–80. <a href=\"https://doi.org/10.1021/acs.jctc.7b00489\">https://doi.org/10.1021/acs.jctc.7b00489</a>.","ieee":"M. Schappals <i>et al.</i>, “Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom,” <i>Journal of Chemical Theory and Computation</i>, vol. 13, no. 9, pp. 4270–4280, 2017."},"_id":"13279","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"user_id":"40778","language":[{"iso":"eng"}],"publication":"Journal of Chemical Theory and Computation","type":"journal_article","status":"public"},{"title":"Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms","doi":"10.1021/acs.jpcb.7b02494","date_updated":"2022-01-06T06:51:31Z","date_created":"2019-09-18T08:58:15Z","author":[{"first_name":"Y. Mauricio","last_name":"Muñoz-Muñoz","full_name":"Muñoz-Muñoz, Y. Mauricio"},{"last_name":"Hsieh","full_name":"Hsieh, Chieh-Ming","first_name":"Chieh-Ming"},{"first_name":"Jadran","last_name":"Vrabec","full_name":"Vrabec, Jadran"}],"volume":121,"year":"2017","citation":{"apa":"Muñoz-Muñoz, Y. M., Hsieh, C.-M., &#38; Vrabec, J. (2017). Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms. <i>The Journal of Physical Chemistry B</i>, <i>121</i>(21), 5374–5384. <a href=\"https://doi.org/10.1021/acs.jpcb.7b02494\">https://doi.org/10.1021/acs.jpcb.7b02494</a>","mla":"Muñoz-Muñoz, Y. Mauricio, et al. “Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms.” <i>The Journal of Physical Chemistry B</i>, vol. 121, no. 21, 2017, pp. 5374–84, doi:<a href=\"https://doi.org/10.1021/acs.jpcb.7b02494\">10.1021/acs.jpcb.7b02494</a>.","short":"Y.M. Muñoz-Muñoz, C.-M. Hsieh, J. Vrabec, The Journal of Physical Chemistry B 121 (2017) 5374–5384.","bibtex":"@article{Muñoz-Muñoz_Hsieh_Vrabec_2017, title={Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms}, volume={121}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcb.7b02494\">10.1021/acs.jpcb.7b02494</a>}, number={21}, journal={The Journal of Physical Chemistry B}, author={Muñoz-Muñoz, Y. Mauricio and Hsieh, Chieh-Ming and Vrabec, Jadran}, year={2017}, pages={5374–5384} }","ama":"Muñoz-Muñoz YM, Hsieh C-M, Vrabec J. Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms. <i>The Journal of Physical Chemistry B</i>. 2017;121(21):5374-5384. doi:<a href=\"https://doi.org/10.1021/acs.jpcb.7b02494\">10.1021/acs.jpcb.7b02494</a>","chicago":"Muñoz-Muñoz, Y. Mauricio, Chieh-Ming Hsieh, and Jadran Vrabec. “Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms.” <i>The Journal of Physical Chemistry B</i> 121, no. 21 (2017): 5374–84. <a href=\"https://doi.org/10.1021/acs.jpcb.7b02494\">https://doi.org/10.1021/acs.jpcb.7b02494</a>.","ieee":"Y. M. Muñoz-Muñoz, C.-M. Hsieh, and J. Vrabec, “Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms,” <i>The Journal of Physical Chemistry B</i>, vol. 121, no. 21, pp. 5374–5384, 2017."},"page":"5374-5384","intvolume":"       121","issue":"21","language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13280","user_id":"40778","status":"public","type":"journal_article","publication":"The Journal of Physical Chemistry B"},{"language":[{"iso":"eng"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13281","user_id":"40778","status":"public","type":"journal_article","publication":"Molecular Physics","title":"How Well Does the Lennard-Jones Potential Represent the Thermodynamic Properties of Noble Gases?","doi":"10.1080/00268976.2016.1246760","publisher":"Taylor & Francis","date_updated":"2022-01-06T06:51:31Z","date_created":"2019-09-18T09:00:07Z","author":[{"last_name":"Rutkai","full_name":"Rutkai, Gábor","first_name":"Gábor"},{"full_name":"Thol, Monika","last_name":"Thol","first_name":"Monika"},{"full_name":"Span, Roland","last_name":"Span","first_name":"Roland"},{"full_name":"Vrabec, Jadran","last_name":"Vrabec","first_name":"Jadran"}],"volume":115,"year":"2017","citation":{"chicago":"Rutkai, Gábor, Monika Thol, Roland Span, and Jadran Vrabec. “How Well Does the Lennard-Jones Potential Represent the Thermodynamic Properties of Noble Gases?” <i>Molecular Physics</i> 115, no. 9–12 (2017): 1104–21. <a href=\"https://doi.org/10.1080/00268976.2016.1246760\">https://doi.org/10.1080/00268976.2016.1246760</a>.","ieee":"G. Rutkai, M. Thol, R. Span, and J. Vrabec, “How Well Does the Lennard-Jones Potential Represent the Thermodynamic Properties of Noble Gases?,” <i>Molecular Physics</i>, vol. 115, no. 9–12, pp. 1104–1121, 2017.","ama":"Rutkai G, Thol M, Span R, Vrabec J. How Well Does the Lennard-Jones Potential Represent the Thermodynamic Properties of Noble Gases? <i>Molecular Physics</i>. 2017;115(9-12):1104-1121. doi:<a href=\"https://doi.org/10.1080/00268976.2016.1246760\">10.1080/00268976.2016.1246760</a>","bibtex":"@article{Rutkai_Thol_Span_Vrabec_2017, title={How Well Does the Lennard-Jones Potential Represent the Thermodynamic Properties of Noble Gases?}, volume={115}, DOI={<a href=\"https://doi.org/10.1080/00268976.2016.1246760\">10.1080/00268976.2016.1246760</a>}, number={9–12}, journal={Molecular Physics}, publisher={Taylor &#38; Francis}, author={Rutkai, Gábor and Thol, Monika and Span, Roland and Vrabec, Jadran}, year={2017}, pages={1104–1121} }","short":"G. Rutkai, M. Thol, R. Span, J. Vrabec, Molecular Physics 115 (2017) 1104–1121.","mla":"Rutkai, Gábor, et al. “How Well Does the Lennard-Jones Potential Represent the Thermodynamic Properties of Noble Gases?” <i>Molecular Physics</i>, vol. 115, no. 9–12, Taylor &#38; Francis, 2017, pp. 1104–21, doi:<a href=\"https://doi.org/10.1080/00268976.2016.1246760\">10.1080/00268976.2016.1246760</a>.","apa":"Rutkai, G., Thol, M., Span, R., &#38; Vrabec, J. (2017). How Well Does the Lennard-Jones Potential Represent the Thermodynamic Properties of Noble Gases? <i>Molecular Physics</i>, <i>115</i>(9–12), 1104–1121. <a href=\"https://doi.org/10.1080/00268976.2016.1246760\">https://doi.org/10.1080/00268976.2016.1246760</a>"},"intvolume":"       115","page":"1104-1121","issue":"9-12"},{"year":"2017","citation":{"ama":"Bouldi N, Vollmers NJ, Delpy-Laplanche CG, et al. X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra. <i>Physical Review B</i>. 2017;96(8):085123. doi:<a href=\"https://doi.org/10.1103/physrevb.96.085123\">10.1103/physrevb.96.085123</a>","ieee":"N. Bouldi <i>et al.</i>, “X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra,” <i>Physical Review B</i>, vol. 96, no. 8, p. 085123, 2017.","chicago":"Bouldi, N., N. J. Vollmers, C. G. Delpy-Laplanche, Y. Joly, A. Juhin, Ph. Sainctavit, Ch. Brouder, et al. “X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra.” <i>Physical Review B</i> 96, no. 8 (2017): 085123. <a href=\"https://doi.org/10.1103/physrevb.96.085123\">https://doi.org/10.1103/physrevb.96.085123</a>.","apa":"Bouldi, N., Vollmers, N. J., Delpy-Laplanche, C. G., Joly, Y., Juhin, A., Sainctavit, P., … Gerstmann, U. (2017). X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra. <i>Physical Review B</i>, <i>96</i>(8), 085123. <a href=\"https://doi.org/10.1103/physrevb.96.085123\">https://doi.org/10.1103/physrevb.96.085123</a>","short":"N. Bouldi, N.J. Vollmers, C.G. Delpy-Laplanche, Y. Joly, A. Juhin, P. Sainctavit, C. Brouder, M. Calandra, L. Paulatto, F. Mauri, U. Gerstmann, Physical Review B 96 (2017) 085123.","bibtex":"@article{Bouldi_Vollmers_Delpy-Laplanche_Joly_Juhin_Sainctavit_Brouder_Calandra_Paulatto_Mauri_et al._2017, title={X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra}, volume={96}, DOI={<a href=\"https://doi.org/10.1103/physrevb.96.085123\">10.1103/physrevb.96.085123</a>}, number={8}, journal={Physical Review B}, publisher={American Physical Society}, author={Bouldi, N. and Vollmers, N. J. and Delpy-Laplanche, C. G. and Joly, Y. and Juhin, A. and Sainctavit, Ph. and Brouder, Ch. and Calandra, M. and Paulatto, L. and Mauri, F. and et al.}, year={2017}, pages={085123} }","mla":"Bouldi, N., et al. “X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra.” <i>Physical Review B</i>, vol. 96, no. 8, American Physical Society, 2017, p. 085123, doi:<a href=\"https://doi.org/10.1103/physrevb.96.085123\">10.1103/physrevb.96.085123</a>."},"intvolume":"        96","page":"085123","publication_status":"published","issue":"8","title":"X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra","doi":"10.1103/physrevb.96.085123","date_updated":"2022-01-06T06:51:32Z","publisher":"American Physical Society","date_created":"2019-09-19T07:09:38Z","author":[{"last_name":"Bouldi","full_name":"Bouldi, N.","first_name":"N."},{"first_name":"N. J.","full_name":"Vollmers, N. J.","last_name":"Vollmers"},{"first_name":"C. G.","full_name":"Delpy-Laplanche, C. G.","last_name":"Delpy-Laplanche"},{"full_name":"Joly, Y.","last_name":"Joly","first_name":"Y."},{"first_name":"A.","full_name":"Juhin, A.","last_name":"Juhin"},{"full_name":"Sainctavit, Ph.","last_name":"Sainctavit","first_name":"Ph."},{"first_name":"Ch.","full_name":"Brouder, Ch.","last_name":"Brouder"},{"full_name":"Calandra, M.","last_name":"Calandra","first_name":"M."},{"full_name":"Paulatto, L.","last_name":"Paulatto","first_name":"L."},{"full_name":"Mauri, F.","last_name":"Mauri","first_name":"F."},{"first_name":"Uwe","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"}],"volume":96,"status":"public","type":"journal_article","publication":"Physical Review B","language":[{"iso":"eng"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13290","user_id":"40778"},{"publication":"Physical Review B","type":"journal_article","status":"public","_id":"10020","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - Subproject B4"}],"department":[{"_id":"15"}],"user_id":"16199","language":[{"iso":"eng"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","year":"2017","citation":{"ieee":"M. Landmann, E. Rauls, and W. G. Schmidt, “Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites,” <i>Physical Review B</i>, 2017.","chicago":"Landmann, M., E. Rauls, and Wolf Gero Schmidt. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” <i>Physical Review B</i>, 2017. <a href=\"https://doi.org/10.1103/physrevb.95.155310\">https://doi.org/10.1103/physrevb.95.155310</a>.","ama":"Landmann M, Rauls E, Schmidt WG. Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. <i>Physical Review B</i>. 2017. doi:<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>","apa":"Landmann, M., Rauls, E., &#38; Schmidt, W. G. (2017). Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. <i>Physical Review B</i>. <a href=\"https://doi.org/10.1103/physrevb.95.155310\">https://doi.org/10.1103/physrevb.95.155310</a>","bibtex":"@article{Landmann_Rauls_Schmidt_2017, title={Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites}, DOI={<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>}, journal={Physical Review B}, author={Landmann, M. and Rauls, E. and Schmidt, Wolf Gero}, year={2017} }","mla":"Landmann, M., et al. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” <i>Physical Review B</i>, 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>.","short":"M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B (2017)."},"date_updated":"2022-01-06T06:50:24Z","author":[{"full_name":"Landmann, M.","last_name":"Landmann","first_name":"M."},{"full_name":"Rauls, E.","last_name":"Rauls","first_name":"E."},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"}],"date_created":"2019-05-29T07:40:31Z","title":"Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites","doi":"10.1103/physrevb.95.155310"},{"year":"2017","intvolume":"     10102","citation":{"ama":"Podzimski R, Duc HT, Meier T. A microscopic approach to ultrafast near band gap photocurrents in bulk semiconductors. In: Betz M, Elezzabi AY, eds. <i>Ultrafast Phenomena and Nanophotonics XXI</i>. Vol 10102. SPIE Proceedings. SPIE; 2017. doi:<a href=\"https://doi.org/10.1117/12.2250299\">10.1117/12.2250299</a>","ieee":"R. Podzimski, H. T. Duc, and T. Meier, “A microscopic approach to ultrafast near band gap photocurrents in bulk semiconductors,” in <i>Ultrafast Phenomena and Nanophotonics XXI</i>, 2017, vol. 10102, doi: <a href=\"https://doi.org/10.1117/12.2250299\">10.1117/12.2250299</a>.","chicago":"Podzimski, Reinold, Huynh Thanh Duc, and Torsten Meier. “A Microscopic Approach to Ultrafast near Band Gap Photocurrents in Bulk Semiconductors.” In <i>Ultrafast Phenomena and Nanophotonics XXI</i>, edited by Markus Betz and Abdulhakem Y. Elezzabi, Vol. 10102. SPIE Proceedings. SPIE, 2017. <a href=\"https://doi.org/10.1117/12.2250299\">https://doi.org/10.1117/12.2250299</a>.","short":"R. Podzimski, H.T. Duc, T. Meier, in: M. Betz, A.Y. Elezzabi (Eds.), Ultrafast Phenomena and Nanophotonics XXI, SPIE, 2017.","bibtex":"@inproceedings{Podzimski_Duc_Meier_2017, series={SPIE Proceedings}, title={A microscopic approach to ultrafast near band gap photocurrents in bulk semiconductors}, volume={10102}, DOI={<a href=\"https://doi.org/10.1117/12.2250299\">10.1117/12.2250299</a>}, number={101020P}, booktitle={Ultrafast Phenomena and Nanophotonics XXI}, publisher={SPIE}, author={Podzimski, Reinold and Duc, Huynh Thanh and Meier, Torsten}, editor={Betz, Markus and Elezzabi, Abdulhakem Y.}, year={2017}, collection={SPIE Proceedings} }","mla":"Podzimski, Reinold, et al. “A Microscopic Approach to Ultrafast near Band Gap Photocurrents in Bulk Semiconductors.” <i>Ultrafast Phenomena and Nanophotonics XXI</i>, edited by Markus Betz and Abdulhakem Y. Elezzabi, vol. 10102, 101020P, SPIE, 2017, doi:<a href=\"https://doi.org/10.1117/12.2250299\">10.1117/12.2250299</a>.","apa":"Podzimski, R., Duc, H. T., &#38; Meier, T. (2017). A microscopic approach to ultrafast near band gap photocurrents in bulk semiconductors. In M. Betz &#38; A. Y. Elezzabi (Eds.), <i>Ultrafast Phenomena and Nanophotonics XXI</i> (No. 101020P; Vol. 10102). SPIE. <a href=\"https://doi.org/10.1117/12.2250299\">https://doi.org/10.1117/12.2250299</a>"},"publication_status":"published","title":"A microscopic approach to ultrafast near band gap photocurrents in bulk semiconductors","doi":"10.1117/12.2250299","publisher":"SPIE","date_updated":"2023-04-16T21:01:30Z","volume":10102,"date_created":"2019-09-19T13:06:30Z","author":[{"first_name":"Reinold","full_name":"Podzimski, Reinold","last_name":"Podzimski"},{"first_name":"Huynh Thanh","full_name":"Duc, Huynh Thanh","last_name":"Duc"},{"first_name":"Torsten","last_name":"Meier","orcid":"0000-0001-8864-2072","id":"344","full_name":"Meier, Torsten"}],"editor":[{"first_name":"Markus","last_name":"Betz","full_name":"Betz, Markus"},{"first_name":"Abdulhakem Y.","full_name":"Elezzabi, Abdulhakem Y.","last_name":"Elezzabi"}],"status":"public","publication":"Ultrafast Phenomena and Nanophotonics XXI","type":"conference","article_number":"101020P","language":[{"iso":"eng"}],"_id":"13334","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"230"}],"user_id":"49063","series_title":"SPIE Proceedings"},{"issue":"1","publication_status":"published","publication_identifier":{"issn":["2045-2322"]},"citation":{"short":"R. Driben, V.V. Konotop, T. Meier, A.V. Yulin, Scientific Reports 7 (2017).","bibtex":"@article{Driben_Konotop_Meier_Yulin_2017, title={Bloch oscillations sustained by nonlinearity}, volume={7}, DOI={<a href=\"https://doi.org/10.1038/s41598-017-03400-w\">10.1038/s41598-017-03400-w</a>}, number={13194}, journal={Scientific Reports}, author={Driben, R. and Konotop, V. V. and Meier, Torsten and Yulin, A. V.}, year={2017} }","mla":"Driben, R., et al. “Bloch Oscillations Sustained by Nonlinearity.” <i>Scientific Reports</i>, vol. 7, no. 1, 3194, 2017, doi:<a href=\"https://doi.org/10.1038/s41598-017-03400-w\">10.1038/s41598-017-03400-w</a>.","apa":"Driben, R., Konotop, V. V., Meier, T., &#38; Yulin, A. V. (2017). Bloch oscillations sustained by nonlinearity. <i>Scientific Reports</i>, <i>7</i>(1), Article 3194. <a href=\"https://doi.org/10.1038/s41598-017-03400-w\">https://doi.org/10.1038/s41598-017-03400-w</a>","ieee":"R. Driben, V. V. Konotop, T. Meier, and A. V. Yulin, “Bloch oscillations sustained by nonlinearity,” <i>Scientific Reports</i>, vol. 7, no. 1, Art. no. 3194, 2017, doi: <a href=\"https://doi.org/10.1038/s41598-017-03400-w\">10.1038/s41598-017-03400-w</a>.","chicago":"Driben, R., V. V. Konotop, Torsten Meier, and A. V. Yulin. “Bloch Oscillations Sustained by Nonlinearity.” <i>Scientific Reports</i> 7, no. 1 (2017). <a href=\"https://doi.org/10.1038/s41598-017-03400-w\">https://doi.org/10.1038/s41598-017-03400-w</a>.","ama":"Driben R, Konotop VV, Meier T, Yulin AV. Bloch oscillations sustained by nonlinearity. <i>Scientific Reports</i>. 2017;7(1). doi:<a href=\"https://doi.org/10.1038/s41598-017-03400-w\">10.1038/s41598-017-03400-w</a>"},"intvolume":"         7","year":"2017","date_created":"2019-09-18T14:38:04Z","author":[{"first_name":"R.","full_name":"Driben, R.","last_name":"Driben"},{"first_name":"V. V.","full_name":"Konotop, V. V.","last_name":"Konotop"},{"full_name":"Meier, Torsten","id":"344","orcid":"0000-0001-8864-2072","last_name":"Meier","first_name":"Torsten"},{"first_name":"A. V.","last_name":"Yulin","full_name":"Yulin, A. V."}],"volume":7,"date_updated":"2023-04-16T21:01:03Z","doi":"10.1038/s41598-017-03400-w","title":"Bloch oscillations sustained by nonlinearity","type":"journal_article","publication":"Scientific Reports","status":"public","user_id":"49063","department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"230"},{"_id":"429"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"_id":"56","name":"TRR 142 - Project Area C"},{"_id":"72","name":"TRR 142 - Subproject C2"}],"_id":"13288","language":[{"iso":"eng"}],"article_number":"3194"},{"publication_identifier":{"issn":["0020-1669","1520-510X"]},"publication_status":"published","year":"2017","page":"360-373","citation":{"chicago":"Zimmer, Peter, Lukas Burkhardt, Aleksej Friedrich, Jakob Steube, Adam Neuba, Rahel Schepper, Patrick Müller, et al. “The Connection between NHC Ligand Count and Photophysical Properties in Fe(II) Photosensitizers: An Experimental Study.” <i>Inorganic Chemistry</i>, 2017, 360–73. <a href=\"https://doi.org/10.1021/acs.inorgchem.7b02624\">https://doi.org/10.1021/acs.inorgchem.7b02624</a>.","ieee":"P. Zimmer <i>et al.</i>, “The Connection between NHC Ligand Count and Photophysical Properties in Fe(II) Photosensitizers: An Experimental Study,” <i>Inorganic Chemistry</i>, pp. 360–373, 2017, doi: <a href=\"https://doi.org/10.1021/acs.inorgchem.7b02624\">10.1021/acs.inorgchem.7b02624</a>.","ama":"Zimmer P, Burkhardt L, Friedrich A, et al. The Connection between NHC Ligand Count and Photophysical Properties in Fe(II) Photosensitizers: An Experimental Study. <i>Inorganic Chemistry</i>. Published online 2017:360-373. doi:<a href=\"https://doi.org/10.1021/acs.inorgchem.7b02624\">10.1021/acs.inorgchem.7b02624</a>","short":"P. Zimmer, L. Burkhardt, A. Friedrich, J. Steube, A. Neuba, R. Schepper, P. Müller, U. Flörke, M. Huber, S. Lochbrunner, M. Bauer, Inorganic Chemistry (2017) 360–373.","bibtex":"@article{Zimmer_Burkhardt_Friedrich_Steube_Neuba_Schepper_Müller_Flörke_Huber_Lochbrunner_et al._2017, title={The Connection between NHC Ligand Count and Photophysical Properties in Fe(II) Photosensitizers: An Experimental Study}, DOI={<a href=\"https://doi.org/10.1021/acs.inorgchem.7b02624\">10.1021/acs.inorgchem.7b02624</a>}, journal={Inorganic Chemistry}, author={Zimmer, Peter and Burkhardt, Lukas and Friedrich, Aleksej and Steube, Jakob and Neuba, Adam and Schepper, Rahel and Müller, Patrick and Flörke, Ulrich and Huber, Marina and Lochbrunner, Stefan and et al.}, year={2017}, pages={360–373} }","mla":"Zimmer, Peter, et al. “The Connection between NHC Ligand Count and Photophysical Properties in Fe(II) Photosensitizers: An Experimental Study.” <i>Inorganic Chemistry</i>, 2017, pp. 360–73, doi:<a href=\"https://doi.org/10.1021/acs.inorgchem.7b02624\">10.1021/acs.inorgchem.7b02624</a>.","apa":"Zimmer, P., Burkhardt, L., Friedrich, A., Steube, J., Neuba, A., Schepper, R., Müller, P., Flörke, U., Huber, M., Lochbrunner, S., &#38; Bauer, M. (2017). The Connection between NHC Ligand Count and Photophysical Properties in Fe(II) Photosensitizers: An Experimental Study. <i>Inorganic Chemistry</i>, 360–373. <a href=\"https://doi.org/10.1021/acs.inorgchem.7b02624\">https://doi.org/10.1021/acs.inorgchem.7b02624</a>"},"date_updated":"2023-08-09T12:52:44Z","author":[{"full_name":"Zimmer, Peter","last_name":"Zimmer","first_name":"Peter"},{"first_name":"Lukas","id":"54038","full_name":"Burkhardt, Lukas","last_name":"Burkhardt","orcid":"0000-0003-0747-9811"},{"last_name":"Friedrich","full_name":"Friedrich, Aleksej","first_name":"Aleksej"},{"orcid":"0000-0003-3178-4429","last_name":"Steube","id":"40342","full_name":"Steube, Jakob","first_name":"Jakob"},{"full_name":"Neuba, Adam","last_name":"Neuba","first_name":"Adam"},{"full_name":"Schepper, Rahel","last_name":"Schepper","first_name":"Rahel"},{"first_name":"Patrick","last_name":"Müller","orcid":"0000-0003-1103-4073","id":"54037","full_name":"Müller, Patrick"},{"full_name":"Flörke, Ulrich","last_name":"Flörke","first_name":"Ulrich"},{"full_name":"Huber, Marina","last_name":"Huber","first_name":"Marina"},{"last_name":"Lochbrunner","full_name":"Lochbrunner, Stefan","first_name":"Stefan"},{"last_name":"Bauer","orcid":"0000-0002-9294-6076","full_name":"Bauer, Matthias","id":"47241","first_name":"Matthias"}],"date_created":"2020-03-23T10:40:15Z","title":"The Connection between NHC Ligand Count and Photophysical Properties in Fe(II) Photosensitizers: An Experimental Study","doi":"10.1021/acs.inorgchem.7b02624","publication":"Inorganic Chemistry","type":"journal_article","status":"public","_id":"16317","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"43"},{"_id":"35"},{"_id":"306"}],"user_id":"48467","language":[{"iso":"eng"}]},{"title":"Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs","date_created":"2017-07-25T14:17:32Z","publisher":"Association for Computing Machinery (ACM)","year":"2017","issue":"3","quality_controlled":"1","language":[{"iso":"eng"}],"keyword":["coldboot"],"ddc":["000"],"file":[{"success":1,"relation":"main_file","content_type":"application/pdf","file_size":2131617,"file_name":"a24-riebler.pdf","file_id":"5322","access_level":"closed","date_updated":"2018-11-02T16:04:14Z","creator":"ups","date_created":"2018-11-02T16:04:14Z"}],"abstract":[{"lang":"eng","text":"Branch and bound (B&B) algorithms structure the search space as a tree and eliminate infeasible solutions early by pruning subtrees that cannot lead to a valid or optimal solution. Custom hardware designs significantly accelerate the execution of these algorithms. In this article, we demonstrate a high-performance B&B implementation on FPGAs. First, we identify general elements of B&B algorithms and describe their implementation as a finite state machine. Then, we introduce workers that autonomously cooperate using work stealing to allow parallel execution and full utilization of the target FPGA. Finally, we explore advantages of instance-specific designs that target a specific problem instance to improve performance.\r\n\r\nWe evaluate our concepts by applying them to a branch and bound problem, the reconstruction of corrupted AES keys obtained from cold-boot attacks. The evaluation shows that our work stealing approach is scalable with the available resources and provides speedups proportional to the number of workers. Instance-specific designs allow us to achieve an overall speedup of 47 × compared to the fastest implementation of AES key reconstruction so far. Finally, we demonstrate how instance-specific designs can be generated just-in-time such that the provided speedups outweigh the additional time required for design synthesis."}],"publication":"ACM Transactions on Reconfigurable Technology and Systems (TRETS)","doi":"10.1145/3053687","volume":10,"author":[{"last_name":"Riebler","id":"8961","full_name":"Riebler, Heinrich","first_name":"Heinrich"},{"first_name":"Michael","id":"24135","full_name":"Lass, Michael","last_name":"Lass","orcid":"0000-0002-5708-7632"},{"last_name":"Mittendorf","full_name":"Mittendorf, Robert","first_name":"Robert"},{"first_name":"Thomas","last_name":"Löcke","full_name":"Löcke, Thomas"},{"first_name":"Christian","full_name":"Plessl, Christian","id":"16153","last_name":"Plessl","orcid":"0000-0001-5728-9982"}],"date_updated":"2023-09-26T13:23:58Z","page":"24:1-24:23","intvolume":"        10","citation":{"apa":"Riebler, H., Lass, M., Mittendorf, R., Löcke, T., &#38; Plessl, C. (2017). Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs. <i>ACM Transactions on Reconfigurable Technology and Systems (TRETS)</i>, <i>10</i>(3), 24:1-24:23. <a href=\"https://doi.org/10.1145/3053687\">https://doi.org/10.1145/3053687</a>","short":"H. Riebler, M. Lass, R. Mittendorf, T. Löcke, C. Plessl, ACM Transactions on Reconfigurable Technology and Systems (TRETS) 10 (2017) 24:1-24:23.","mla":"Riebler, Heinrich, et al. “Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs.” <i>ACM Transactions on Reconfigurable Technology and Systems (TRETS)</i>, vol. 10, no. 3, Association for Computing Machinery (ACM), 2017, p. 24:1-24:23, doi:<a href=\"https://doi.org/10.1145/3053687\">10.1145/3053687</a>.","bibtex":"@article{Riebler_Lass_Mittendorf_Löcke_Plessl_2017, title={Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs}, volume={10}, DOI={<a href=\"https://doi.org/10.1145/3053687\">10.1145/3053687</a>}, number={3}, journal={ACM Transactions on Reconfigurable Technology and Systems (TRETS)}, publisher={Association for Computing Machinery (ACM)}, author={Riebler, Heinrich and Lass, Michael and Mittendorf, Robert and Löcke, Thomas and Plessl, Christian}, year={2017}, pages={24:1-24:23} }","chicago":"Riebler, Heinrich, Michael Lass, Robert Mittendorf, Thomas Löcke, and Christian Plessl. “Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs.” <i>ACM Transactions on Reconfigurable Technology and Systems (TRETS)</i> 10, no. 3 (2017): 24:1-24:23. <a href=\"https://doi.org/10.1145/3053687\">https://doi.org/10.1145/3053687</a>.","ieee":"H. Riebler, M. Lass, R. Mittendorf, T. Löcke, and C. Plessl, “Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs,” <i>ACM Transactions on Reconfigurable Technology and Systems (TRETS)</i>, vol. 10, no. 3, p. 24:1-24:23, 2017, doi: <a href=\"https://doi.org/10.1145/3053687\">10.1145/3053687</a>.","ama":"Riebler H, Lass M, Mittendorf R, Löcke T, Plessl C. Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs. <i>ACM Transactions on Reconfigurable Technology and Systems (TRETS)</i>. 2017;10(3):24:1-24:23. doi:<a href=\"https://doi.org/10.1145/3053687\">10.1145/3053687</a>"},"has_accepted_license":"1","publication_identifier":{"issn":["1936-7406"]},"publication_status":"published","file_date_updated":"2018-11-02T16:04:14Z","department":[{"_id":"27"},{"_id":"518"}],"user_id":"15278","_id":"18","project":[{"_id":"1","name":"SFB 901","grant_number":"160364472"},{"name":"SFB 901 - Project Area C","_id":"4"},{"grant_number":"160364472","_id":"14","name":"SFB 901 - Subproject C2"},{"name":"Self-Adaptive Virtualisation-Aware High-Performance/Low-Energy Heterogeneous System Architectures","_id":"34","grant_number":"610996"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","type":"journal_article"},{"has_accepted_license":"1","citation":{"ama":"Kenter T, Förstner J, Plessl C. Flexible FPGA design for FDTD using OpenCL. In: <i>Proc. Int. Conf. on Field Programmable Logic and Applications (FPL)</i>. IEEE; 2017. doi:<a href=\"https://doi.org/10.23919/FPL.2017.8056844\">10.23919/FPL.2017.8056844</a>","ieee":"T. Kenter, J. Förstner, and C. Plessl, “Flexible FPGA design for FDTD using OpenCL,” 2017, doi: <a href=\"https://doi.org/10.23919/FPL.2017.8056844\">10.23919/FPL.2017.8056844</a>.","chicago":"Kenter, Tobias, Jens Förstner, and Christian Plessl. “Flexible FPGA Design for FDTD Using OpenCL.” In <i>Proc. Int. Conf. on Field Programmable Logic and Applications (FPL)</i>. IEEE, 2017. <a href=\"https://doi.org/10.23919/FPL.2017.8056844\">https://doi.org/10.23919/FPL.2017.8056844</a>.","apa":"Kenter, T., Förstner, J., &#38; Plessl, C. (2017). Flexible FPGA design for FDTD using OpenCL. <i>Proc. Int. Conf. on Field Programmable Logic and Applications (FPL)</i>. <a href=\"https://doi.org/10.23919/FPL.2017.8056844\">https://doi.org/10.23919/FPL.2017.8056844</a>","short":"T. Kenter, J. Förstner, C. Plessl, in: Proc. Int. Conf. on Field Programmable Logic and Applications (FPL), IEEE, 2017.","bibtex":"@inproceedings{Kenter_Förstner_Plessl_2017, title={Flexible FPGA design for FDTD using OpenCL}, DOI={<a href=\"https://doi.org/10.23919/FPL.2017.8056844\">10.23919/FPL.2017.8056844</a>}, booktitle={Proc. Int. Conf. on Field Programmable Logic and Applications (FPL)}, publisher={IEEE}, author={Kenter, Tobias and Förstner, Jens and Plessl, Christian}, year={2017} }","mla":"Kenter, Tobias, et al. “Flexible FPGA Design for FDTD Using OpenCL.” <i>Proc. Int. Conf. on Field Programmable Logic and Applications (FPL)</i>, IEEE, 2017, doi:<a href=\"https://doi.org/10.23919/FPL.2017.8056844\">10.23919/FPL.2017.8056844</a>."},"author":[{"last_name":"Kenter","id":"3145","full_name":"Kenter, Tobias","first_name":"Tobias"},{"orcid":"0000-0001-7059-9862","last_name":"Förstner","id":"158","full_name":"Förstner, Jens","first_name":"Jens"},{"first_name":"Christian","id":"16153","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl"}],"date_updated":"2023-09-26T13:24:38Z","doi":"10.23919/FPL.2017.8056844","type":"conference","status":"public","department":[{"_id":"27"},{"_id":"518"},{"_id":"61"}],"user_id":"15278","_id":"1592","project":[{"_id":"1","name":"SFB 901","grant_number":"160364472"},{"name":"SFB 901 - Project Area C","_id":"4"},{"_id":"14","name":"SFB 901 - Subproject C2","grant_number":"160364472"},{"grant_number":"01|H16005A","name":"HighPerMeshes","_id":"33"},{"name":"Performance and Efficiency in HPC with Custom Computing","_id":"32","grant_number":"PL 595/2-1 / 320898746"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"file_date_updated":"2018-11-02T15:02:28Z","quality_controlled":"1","year":"2017","date_created":"2018-03-22T11:10:23Z","publisher":"IEEE","title":"Flexible FPGA design for FDTD using OpenCL","publication":"Proc. Int. Conf. on Field Programmable Logic and Applications (FPL)","file":[{"content_type":"application/pdf","relation":"main_file","success":1,"creator":"ups","date_created":"2018-11-02T15:02:28Z","date_updated":"2018-11-02T15:02:28Z","access_level":"closed","file_name":"08056844.pdf","file_id":"5291","file_size":230235}],"abstract":[{"lang":"eng","text":"Compared to classical HDL designs, generating FPGA with high-level synthesis from an OpenCL specification promises easier exploration of different design alternatives and, through ready-to-use infrastructure and common abstractions for host and memory interfaces, easier portability between different FPGA families. In this work, we evaluate the extent of this promise. To this end, we present a parameterized FDTD implementation for photonic microcavity simulations. Our design can trade-off different forms of parallelism and works for two independent OpenCL-based FPGA design flows. Hence, we can target FPGAs from different vendors and different FPGA families. We describe how we used pre-processor macros to achieve this flexibility and to work around different shortcomings of the current tools. Choosing the right design configurations, we are able to present two extremely competitive solutions for very different FPGA targets, reaching up to 172 GFLOPS sustained performance. With the portability and flexibility demonstrated, code developers not only avoid vendor lock-in, but can even make best use of real trade-offs between different architectures."}],"language":[{"iso":"eng"}],"keyword":["tet_topic_hpc"],"ddc":["000"]},{"publisher":"Hindawi","date_created":"2019-05-29T07:48:32Z","title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","quality_controlled":"1","year":"2017","external_id":{"isi":["000394873300001"]},"ddc":["530"],"language":[{"iso":"eng"}],"publication":"Advances in Materials Science and Engineering","abstract":[{"text":"We perform a comprehensive theoretical study of the structural and electronic properties of potassium niobate (KNbO3) in the cubic, tetragonal, orthorhombic, monoclinic, and rhombohedral phase, based on density-functional theory. The influence of different parametrizations of the exchange-correlation functional on the investigated properties is analyzed in detail, and the results are compared to available experimental data. We argue that the PBEsol and AM05 generalized gradient approximations as well as the RTPSS meta-generalized gradient approximation yield consistently accurate structural data for both the external and internal degrees of freedom and are overall superior to the local-density approximation or other conventional generalized gradient approximations for the structural characterization of KNbO3. Band-structure calculations using a HSE-type hybrid functional further indicate significant near degeneracies of band-edge states in all phases which are expected to be relevant for the optical response of the material.","lang":"eng"}],"file":[{"relation":"main_file","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","access_level":"open_access","file_id":"18538","date_updated":"2020-08-30T14:37:31Z","date_created":"2020-08-28T09:27:19Z","content_type":"application/pdf","file_size":985948,"file_name":"3981317.pdf","creator":"schindlm"}],"date_updated":"2025-12-05T09:58:11Z","oa":"1","author":[{"full_name":"Schmidt, Falko","id":"35251","last_name":"Schmidt","orcid":"0000-0002-5071-5528","first_name":"Falko"},{"last_name":"Landmann","full_name":"Landmann, Marc","first_name":"Marc"},{"last_name":"Rauls","full_name":"Rauls, Eva","first_name":"Eva"},{"first_name":"Nicola","last_name":"Argiolas","full_name":"Argiolas, Nicola"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","full_name":"Schindlmayr, Arno","id":"458","first_name":"Arno"}],"volume":2017,"doi":"10.1155/2017/3981317","publication_status":"published","has_accepted_license":"1","publication_identifier":{"issn":["1687-8434"],"eissn":["1687-8442"]},"citation":{"apa":"Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W. G., &#38; Schindlmayr, A. (2017). Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. <i>Advances in Materials Science and Engineering</i>, <i>2017</i>, Article 3981317. <a href=\"https://doi.org/10.1155/2017/3981317\">https://doi.org/10.1155/2017/3981317</a>","bibtex":"@article{Schmidt_Landmann_Rauls_Argiolas_Sanna_Schmidt_Schindlmayr_2017, title={Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory}, volume={2017}, DOI={<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>}, number={3981317}, journal={Advances in Materials Science and Engineering}, publisher={Hindawi}, author={Schmidt, Falko and Landmann, Marc and Rauls, Eva and Argiolas, Nicola and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2017} }","short":"F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).","mla":"Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” <i>Advances in Materials Science and Engineering</i>, vol. 2017, 3981317, Hindawi, 2017, doi:<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>.","chicago":"Schmidt, Falko, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” <i>Advances in Materials Science and Engineering</i> 2017 (2017). <a href=\"https://doi.org/10.1155/2017/3981317\">https://doi.org/10.1155/2017/3981317</a>.","ieee":"F. Schmidt <i>et al.</i>, “Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory,” <i>Advances in Materials Science and Engineering</i>, vol. 2017, Art. no. 3981317, 2017, doi: <a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>.","ama":"Schmidt F, Landmann M, Rauls E, et al. Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. <i>Advances in Materials Science and Engineering</i>. 2017;2017. doi:<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>"},"intvolume":"      2017","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"10023","user_id":"16199","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"article_number":"3981317","article_type":"original","isi":"1","file_date_updated":"2020-08-30T14:37:31Z","type":"journal_article","status":"public"}]