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arXiv 2018年

作者： Raeber, Alexandra E. Wong, Bryan M. Department of Chemical and Environmental Engineering and Materials Science and Engineering Program University of California RiversideCA92521 United States

We present a detailed analysis of several time-dependent DFT (TD-DFT) methods, including conventional hybrid functionals and two types of non-empirically tuned range-separated functionals, for predicting a diverse set of electronic excitations in DNA nucleobase monomers and dimers. This large and extensive set of excitations comprises a total of 50 different transitions (for each tested DFT functional) that includes several n → π and π → π∗ valence excitations, long-range charge-transfer excitations, and extended Rydberg transitions (complete with benchmark calculations from high-level EOM-CCSD(T) methods). The presence of localized valence excitations as well as extreme long-range charge-transfer excitations in these systems poses a serious challenge for TD-DFT methods that allows us to assess the importance of both short- and long-range exchange contributions for simultaneously predicting all of these various transitions. In particular, we find that functionals that do not have both short- and full long-range exchange components are unable to predict the different types of nucleobase excitations with the same accuracy. Most importantly, the current study highlights the importance of both short-range exchange and a non-empirically tuned contribution of long-range exchange for accurately predicting the diverse excitations in these challenging nucleobase systems. Copyright © 2018, The Authors. All rights reserved.

关键词： Forecasting

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Real-Time quantum dynamics of long-range electronic excitation transfer in plasmonic nanoantennas

arXiv

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arXiv 2018年

作者： Ilawe, Niranjan V. Belen Oviedo, M. Wong, Bryan M. Department of Chemical Environmental Engineering and Materials Science Engineering Program University of California RiversideCA92521 United States

Using large-scale, real-Time quantum dynamics calculations, we present a detailed analysis of electronic excitation transfer (EET) mechanisms in a multi-particle plasmonic nanoantenna system. Specifically, we utilize real-Time, time-dependent, density functional tight binding (RT-TDDFTB) to provide a quantum-mechanical description (at an electronic/atomistic level of detail) for characterizing and analyzing these systems, without recourse to classical approximations. We also demonstrate highly long-range electronic couplings in these complex systems and find that the range of these couplings is more than twice the conventional cutoff limit considered by FRET based approaches. Furthermore, we attribute these unusually long-ranged electronic couplings to the coherent oscillations of conduction electrons in plasmonic nanoparticles. This long-range nature of plasmonic interactions has important ramifications for EET in particular, we show that the commonly used "nearest-neighbor" FRET model is inadequate for accurately characterizing EET even in simple plasmonic antenna systems. These findings provide a real-Time, quantum-mechanical perspective for understanding EET mechanisms and provide guidance in enhancing plasmonic properties in artificial light-harvesting systems. Copyright © 2018, The Authors. All rights reserved.

关键词： Plasmonics

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Numerical calculation based on mass and energy balance of waste incineration in the fixed bed reactor

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Journal of Physics: Conference Series 2020年第1期1524卷

作者： A Khuriati P Purwanto H S Huboyo S Sumariyah S Suryono A B Putranto Doctorate Program of Environmental Science School of PascaSarjana. Diponegoro University Semarang 50241 Indonesia Department of Physics Faculty of Science and Mathematics Diponegoro University Semarang 50275 Indonesia Department of Chemical Engineering Faculty of Engineering Diponegoro University Semarang 50275 Indonesia Department of Environmental Engineering Faculty of Engineering Diponegoro University Semarang 50275 Indonesia Department of Instrumentation dan Electronics School of Vocational Diponegoro University Semarang 50275 Indonesia

To evaluate the waste process incineration, a mass, and energy balance is employed to investigate the waste incineration process in a fixed bed. Thermodynamics equilibrium is implemented to describe the incineration process. The complete combustion is only products CO2, H2O, SO2, ash, and excess O2 considered. The mass balance calculates the total mass flow in and out incinerator. Energy balance includes input heat, evaporating heat, chemical heat, radiation, and convection. The input heat is calculated by considering the heat capacity, temperature, heating value, and total mass flow. Evaporation heat is calculated based on the water content, mass flow of each aqueous, and evaporation hot water flow. The result shows that efficiency energy of waste incinerator up to 79,33%. It means the incinerator is included in the good category.

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Multi-wavelength analysis of the galactic PeVatron candidate LHAASO J2108+5157

arXiv

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arXiv 2023年

作者： Pirola, G. Juryšek, J. Balbo, M. Eckert, D. Tramacere, A. Walter, R. Abe, K. Abe, S. Aguasca-Cabot, A. Agudo, I. Crespo, N. Alvarez Antonelli, L.A. Aramo, C. Arbet-Engels, A. Arcaro, C. Artero, M. Asano, K. Aubert, P. Baktash, A. Bamba, A. Larriva, A. Baquero Baroncelli, L. de Almeida, U. Barres Barrio, J.A. Batkovic, I. Baxter, J. González, J. Becerra Bernardini, E. Bernardos, M.I. Medrano, J. Bernete Berti, A. Bhattacharjee, P. Biederbeck, N. Bigongiari, C. Bissaldi, E. Blanch, O. Bonnoli, G. Bordas, P. Bulgarelli, A. Burelli, I. Burmistrov, L. Buscemi, M. Cardillo, M. Caroff, S. Carosi, A. Carrasco, M.S. Cassol, F. Cauz, D. Cerasole, D. Ceribella, G. Chai, Y. Cheng, K. Chiavassa, A. Chikawa, M. Chytka, L. Cifuentes, A. Contreras, J.L. Cortina, J. Costantini, H. Dalchenko, M. Dazzi, F. De Angelis, A. de Bony de Lavergne, M. De Lotto, B. De Lucia, M. de Menezes, R. Del Peral, L. Deleglise, G. Delgado, C. Mengual, J. Delgado della Volpe, D. Dellaiera, M. Di Piano, A. Di Pierro, F. Di Pilato, A. Di Tria, R. Di Venere, L. Díaz, C. Dominik, R.M. Prester, D. Dominis Donini, A. Dorner, D. Doro, M. Eisenberger, L. Elsässer, D. Emery, G. Escudero, J. Ramazani, V. Fallah Ferrara, G. Ferrarotto, F. Fiasson, A. Foffano, L. Coromina, L. Freixas Fröse, S. Fukami, S. Fukazawa, Y. Garcia, E. López, R. Garcia Gasbarra, C. Gasparrini, D. Geyer, D. Paiva, J. Giesbrecht Giglietto, N. Giordano, F. Gliwny, P. Godinovic, N. Grau, R. Green, J. Green, D. Gunji, S. Günther, P. Hackfeld, J. Hadasch, D. Hahn, A. Hashiyama, K. Hassan, T. Hayashi, K. Heckmann, L. Heller, M. Llorente, J. Herrera Hirotani, K. Hoffmann, D. Horns, D. Houles, J. Hrabovsky, M. Hrupec, D. Hui, D. Hütten, M. Iarlori, M. Imazawa, R. Inada, T. Inome, Y. Ioka, K. Iori, M. Ishio, K. Martinez, I. Jimenez Jurysek, J. Kagaya, M. Karas, V. Katagiri, H. Kataoka, J. Kerszberg, D. Kobayashi, Y. Kohri, K. Kong, A. Kubo, H. Kushida, J. Lainez, M. Lamanna, G. Lamastra, A. Le Flour, T. Linhoff, M. Longo, F. López-Coto, R. Max-Planck-Institut für Physik Föhringer Ring 6 München80805 Germany FZU - Institute of Physics the Czech Academy of Sciences Na Slovance 1999/2 182 00 Prague 8 Czech Republic Department of Astronomy University of Geneva Chemin d’Ecogia 16 VersoixCH-1290 Switzerland Department of Physics Tokai University Japan Institute for Cosmic Ray Research University of Tokyo Japan Departament de Física Quàntica i Astrofísica Institut de Ciències del Cosmos Universitat de Barcelona IEEC-UB Spain Instituto de Astrofísica de Andalucía-CSIC Spain EMFTEL department IPARCOS Universidad Complutense de Madrid Spain INAF - Osservatorio Astronomico di Roma Italy INFN Sezione di Napoli Italy Max-Planck-Institut für Physik Germany INFN Sezione di Padova Università degli Studi di Padova Italy The Barcelona Institute of Science and Technology Spain LAPP Univ. Grenoble Alpes Univ. Savoie Mont Blanc CNRS-IN2P3 Annecy France Universität Hamburg Institut für Experimentalphysik Germany Graduate School of Science University of Tokyo Japan Universidad del Azuay Ecuador INAF - Osservatorio di Astrofisica e Scienza dello spazio di Bologna Italy Centro Brasileiro de Pesquisas Físicas Brazil Instituto de Astrofísica de Canarias Departamento de Astrofísica Universidad de La Laguna Spain CIEMAT Spain Department of Physics TU Dortmund University Germany INFN Sezione di Bari Politecnico di Bari Italy INAF - Osservatorio Astronomico di Brera Italy INFN Sezione di Trieste Università degli Studi di Udine Italy University of Geneva Département de physique nucléaire et corpusculaire Switzerland INFN Sezione di Catania Italy Italy Aix Marseille Univ CNRS IN2P3 CPPM France INFN Sezione di Bari Università di Bari Italy INFN Sezione di Torino Italy Palacky University Olomouc Faculty of Science Czech Republic University of Alcalá UAH Spain Port d’Informació Científica Spain University of Rijeka Department of Physics Croatia Institute for Theoretical Physics and Astrophysics Universität Wür

LHAASO J2108+5157 is a recently discovered source, detected in the Ultra-High-Energy band by the LHAASO collaboration. Two molecular clouds were identified in the direction coincident with LHAASO J2108+5157 and, from the spectra reported by LHAASO, there is no sign of an energy cutoff up to 200 TeV. This source makes a promising galactic PeVatron candidate. In 2021, the Large-Sized Telescope prototype (LST-1) of the Cherenkov Telescope Array (CTA) Observatory, collected about 50 hours of quality-selected data on LHAASO J2108+5157. Through these observations, we managed to compute stringent upper limits on the source emission in the multi-TeV band. Together with the analysis of XMM-Newton data and 12 years of Fermi-LAT data, we performed a multi-wavelength study of the source, investigating different possible scenarios of particle acceleration. In this contribution, we will present the results of the analysis, as well as the multi-wavelength modeling, and consequent interpretation of different possible scenarios of emission. © 2023, CC0.

关键词： Telescopes

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Improving face alignment accuracy on clinical populations and its effect on the video-based detection of neurological diseases

TechRxiv

引用

TechRxiv 2020年

作者： Guarin, Diego L. Bandini, Andrea Dempster, Aidan Wang, Henry Rezaei, Siavash Taati, Babak Yunusova, Yana The Biomedical Engineering Program Department Of Biomedical And Chemical Engineering And Sciences Florida Institute of Technology 150 W. University Blvd MelbourneFL32901 United States The Vector Institute for Artificial Intelligence 661 University Ave Suite 710 TorontoONM5G 1M1 Canada KITE Toronto Rehabilitation Institute 550 University Ave. TorontoONM5G 2A2 Canada The Department of Speech Language Pathology University of Toronto 500 University Ave. TorontoONM5G 1V7 Canada The Hurvitz Brain Sciences Program Sunnybrook Research Institute 2075 Bayview Ave. Tonton ONM4N 3M5 Canada The Department of Computer Science The Institute of Biomedical Engineering University of Toronto 214 College St TorontoONM5T 3A1 Canada

Automatic facial landmark localization is an essential component in many computer vision applications, including video-based detection of neurological diseases. Machine learning models for facial landmarks localization are typically trained on faces of healthy individuals and model performance is inferior when applied to faces of people with neurological diseases. Fine-tuning pre-trained models with representative images improves performance on clinical populations significantly. However, questions related to the characteristics of the database used to fine-tune the model and the clinical impact of the improved model remain. We employed the Toronto NeuroFace dataset – a dataset consisting of videos of Healthy Controls (HC), individuals Post-Stroke, and individuals with Amyotrophic Lateral Sclerosis (ALS) performing speech and non-speech tasks with thousands of manually annotated frames – to fine-tune a well-known deep learning-based facial landmark localization model. The pre-trained and fine-tuned models were used to extract landmark-based facial features from videos, and the facial features were used to discriminate clinical groups from HC. Fine-tuning a facial landmark localization model with a diverse database that includes HC and individuals with neurological disorders resulted in significantly improved performance for all groups. Our results also demonstrated the clinical significance of such improvement. Specifically, fine-tuning the model with representative data greatly improved the ability of the subsequent classifier to separate clinical groups vs. HC from videos. © 2020, CC BY.

关键词： Computer aided diagnosis

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Neuroprosthetics: Durable and Fatigue-Resistant Soft Peripheral Neuroprosthetics for In Vivo Bidirectional Signaling (Adv. Mater. 20/2021)

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Advanced Materials 2021年第20期33卷

作者： Hyunseon Seo Sang Ihn Han Kang-Il Song Duhwan Seong Kyungwoo Lee Sun Hong Kim Taesung Park Ja Hoon Koo Mikyung Shin Hyoung Won Baac Ok Kyu Park Soong Ju Oh Hyung-Seop Han Hojeong Jeon Yu-Chan Kim Dae-Hyeong Kim Taeghwan Hyeon Donghee Son School of Medicine Sungkyunkwan University Suwon 16419 Republic of Korea Center for Biomaterials Biomedical Research Institute Korea Institute of Science and Technology Seoul 02792 Republic of Korea Center for Nanoparticle Research Institute of Basic Science (IBS) Seoul 08826 Republic of Korea School of Chemical and Biological Engineering Seoul National University Seoul 08826 Republic of Korea Medical Device Development Center Daegu-Gyeongbuk Medical Innovation Foundation Daegu 41061 Republic of Korea Department of Electrical and Computer Engineering Sungkyunkwan University Suwon 16419 Republic of Korea Department of Electrical and Computer Engineering Inter-University Semiconductor Research Center Seoul National University Seoul 08826 Republic of Korea Department of Materials Science and Engineering Korea University Seoul 02841 Republic of Korea Interdisciplinary Program for Bioengineering Seoul National University Seoul 08826 Republic of Korea Department of Biomedical Engineering SKKU Institute for Convergence Sungkyunkwan University Suwon 16419 Republic of Korea Center for Neuroscience Imaging Research Institute for Basic Science (IBS) Suwon 16419 Republic of Korea Department of Superintelligence Engineering Sungkyunkwan University Suwon 16419 Republic of Korea

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Effect of TPU hard segment content on TPU’s bead foaming behavior

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AIP Conference Proceedings 2020年第1期2205卷

作者： Emine Bursa Kucuk Bige Batı Mohammadreza Nofar 1Polymer Science and Technology Program Istanbul Technical University Maslak Istanbul 34469 Turkey 2Metallurgical & Materials Engineering Department Faculty of Chemical and Metallurgical Engineering Istanbul Technical University Maslak Istanbul 34469 Turkey

A lab-scale bead foaming reactor was used to investigate the foaming behavior of thermoplastic polyurethane (TPU) samples with different hard segment contents of around 39 %, 49 % and 57%. The saturation temperature, pressure, and time differently influenced the formation of hard segment crystals with different close-packed structures and sizes. Consequently, with the increase in hard segment crystallization during the saturation the heterogeneous cell nucleation was improved and the foam expansion was controlled by the stiffness of the TPU/CO2 mixture, solubility of CO2, and final shrinkage of the foamed samples. As the saturation temperature increased, the expansion ratio tended to increase with a tendency to shrink more due to the reduced crystallites content. This is while the cell density decreased due to the reduced hard segment crystallites generated during the saturation. Increase in pressure also improved the CO2 solubility and hence the expansion ratio was increased more significantly. The saturation time also influenced the amount and perfection degree of hard segment crystals. The interrelation between the crystallization behavior of the TPU bead foams and process conditions was reported using differential scanning calorimetry (DSC) and scanning electron microscope (SEM) analysis.

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The Real Time Analysis framework of the Cherenkov Telescope Array's Large-Sized Telescope

arXiv

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arXiv 2023年

作者： Caroff, Sami Aubert, Pierre Garcia, Enrique Maurin, Gilles Pollet, Vincent Vuillaume, Thomas Abe, K. Abe, S. Aguasca-Cabot, A. Agudo, I. Alvarez Crespo, N. Antonelli, L.A. Aramo, C. Arbet-Engels, A. Arcaro, C. Artero, M. Asano, K. Baktash, A. Bamba, A. Baquero Larriva, A. Baroncelli, L. Barres de Almeida, U. Barrio, J.A. Batkovic, I. Baxter, J. Becerra González, J. Bernardini, E. Bernardos, M.I. Bernete Medrano, J. Berti, A. Bhattacharjee, P. Biederbeck, N. Bigongiari, C. Bissaldi, E. Blanch, O. Bonnoli, G. Bordas, P. Bulgarelli, A. Burelli, I. Burmistrov, L. Buscemi, M. Cardillo, M. Carosi, A. Carrasco, M.S. Cassol, F. Cauz, D. Cerasole, D. Ceribella, G. Chai, Y. Cheng, K. Chiavassa, A. Chikawa, M. Chytka, L. Cifuentes, A. Contreras, J.L. Cortina, J. Costantini, H. Dalchenko, M. Dazzi, F. De Angelis, A. de Bony de Lavergne, M. De Lotto, B. De Lucia, M. de Menezes, R. Del Peral, L. Deleglise, G. Delgado, C. Delgado Mengual, J. della Volpe, D. Dellaiera, M. Di Piano, A. Di Pierro, F. Di Pilato, A. Di Tria, R. Di Venere, L. Díaz, C. Dominik, R.M. Dominis Prester, D. Donini, A. Dorner, D. Doro, M. Eisenberger, L. Elsässer, D. Emery, G. Escudero, J. Fallah Ramazani, V. Ferrara, G. Ferrarotto, F. Fiasson, A. Foffano, L. Freixas Coromina, L. Fröse, S. Fukami, S. Fukazawa, Y. Garcia López, R. Gasbarra, C. Gasparrini, D. Geyer, D. Giesbrecht Paiva, J. Giglietto, N. Giordano, F. Gliwny, P. Godinovic, N. Grau, R. Green, J. Green, D. Gunji, S. Günther, P. Hackfeld, J. Hadasch, D. Hahn, A. Hashiyama, K. Hassan, T. Hayashi, K. Heckmann, L. Heller, M. Herrera Llorente, J. Hirotani, K. Hoffmann, D. Horns, D. Houles, J. Hrabovsky, M. Hrupec, D. Hui, D. Hütten, M. Iarlori, M. Imazawa, R. Inada, T. Inome, Y. Ioka, K. Iori, M. Ishio, K. Jimenez Martinez, I. Jurysek, J. Kagaya, M. Karas, V. Katagiri, H. Kataoka, J. Kerszberg, D. Kobayashi, Y. Kohri, K. Kong, A. Kubo, H. Kushida, J. Lainez, M. Lamanna, G. Lamastra, A. Le Flour, T. Linhoff, M. Longo, F. López-Coto, R. López-Oramas, A. Univ. Savoie Mont Blanc CNRS Laboratoire d'Annecy de Physique des Particules - IN2P3 Annecy74000 France Department of Physics Tokai University Japan Institute for Cosmic Ray Research University of Tokyo Japan Departament de Física Quàntica i Astrofísica Institut de Ciències del Cosmos Universitat de Barcelona IEEC-UB Spain Instituto de Astrofísica de Andalucía-CSIC Spain EMFTEL department IPARCOS Universidad Complutense de Madrid Spain INAF - Osservatorio Astronomico di Roma Italy INFN Sezione di Napoli Italy Max-Planck-Institut für Physik Germany INFN Sezione di Padova Università degli Studi di Padova Italy The Barcelona Institute of Science and Technology Spain Universität Hamburg Institut für Experimentalphysik Germany Graduate School of Science University of Tokyo Japan Universidad del Azuay Ecuador INAF - Osservatorio di Astrofisica e Scienza dello spazio di Bologna Italy Centro Brasileiro de Pesquisas Físicas Brazil Instituto de Astrofísica de Canarias Departamento de Astrofísica Universidad de La Laguna Spain CIEMAT Spain Department of Physics TU Dortmund University Germany INFN Sezione di Bari Politecnico di Bari Italy INAF - Osservatorio Astronomico di Brera Italy INFN Sezione di Trieste Università degli Studi di Udine Italy University of Geneva Département de physique nucléaire et corpusculaire Switzerland INFN Sezione di Catania Italy Italy Aix Marseille Univ CNRS IN2P3 CPPM France INFN Sezione di Bari Università di Bari Italy INFN Sezione di Torino Italy Palacky University Olomouc Faculty of Science Czech Republic University of Alcalá UAH Spain Port d'Informació Científica Spain University of Rijeka Department of Physics Croatia Institute for Theoretical Physics and Astrophysics Universität Würzburg Germany Institut für Theoretische Physik Lehrstuhl IV: Plasma-Astroteilchenphysik Ruhr-Universität Bochum Germany INFN Sezione di Roma La Sapienza Italy ILANCE CNRS Japan Physics Program Graduate School of Advanced Science and Engineerin

The Large-Sized Telescopes (LSTs) of the Cherenkov Telescope Array Observatory (CTAO) will play a crucial role in the study of transient gamma-ray sources, such as gamma-ray bursts and flaring active galactic nuclei. The low energy threshold of LSTs makes them particularly well suited for the detection of these phenomena. The ability to detect and analyze gamma-ray transients in real-time is essential for quickly identifying and studying these rare and fleeting events. In this conference, we will present recent advances in the real-time analysis of data from the LST-1, the first prototype of LST located in the Canary island of La Palma. We will discuss in particular the development of new algorithms for event reconstruction and background rejection. These advances will enable rapid identification and follow-up observation of transient gamma-ray sources, making the LST-1 a powerful tool for the study of the dynamic universe. The implementation of this framework in the future Array Control and Data Acquisition System (ACADA) of CTAO will be discussed as well, based on the experience with LST. © 2023, CC BY.

关键词： Telescopes

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Frontispiece: ABis-(carbone) Pincer Ligand and Its Coordinative Behavior toward Multi-Metallic Configurations

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Angewandte Chemie International Edition 2022年第24期61卷

作者： Bamlaku Semagne Aweke Dr. Cheng-Han Yu Minna Zhi Dr. Wen-Ching Chen Glenn P. A. Yap Prof. Lili Zhao Prof. Tiow-Gan Ong Institute of Chemistry Academia Sinica Taipei Taiwan ROC Department of Applied Chemistry National Yang Ming Chiao Tung University Hsinchu Taiwan ROC Sustainable Chemical Science and Technology (SCST) Taiwan International Graduate Program (TIGP) Academia Sinica Taipei Taiwan ROC Institute of Advanced Synthesis School of Chemistry and Molecular Engineering Nanjing Tech University Nanjing China Department of Chemistry and Biochemistry University of Delaware Newark DE USA Department of Chemistry National Taiwan University Taipei Taiwan ROC Department of Medicinal and Applied Chemistry Kaohsiung Medical University Kaohsiung Taiwan ROC

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Frontispiz: ABis-(carbone) Pincer Ligand and Its Coordinative Behavior toward Multi-Metallic Configurations

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Angewandte Chemie 2022年第24期134卷

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