Results 121 to 130 of about 24,900 (287)

Uncovering the Origin of Efficiency Roll‐Off in TADF OLEDs

Advanced Functional Materials, EarlyView.
OLEDs based on thermally activated delayed fluorescent (TADF) materials often suffer from a severe drop in efficiency at high brightness levels. This work presents a technique to uncover the source of this efficiency drop, and quantifies the exciton‐exciton and exciton‐polaron annihilation processes responsible for efficiency losses in our TADF OLEDs ...
Liam G. King, Kou Yoshida, Arvydas Ruseckas, Ifor D. W. Samuel   +3 more
wiley   +1 more source

Molecular representations of quantum circuits for quantum machine learning

Machine Learning: Science and Technology
We establish an isomorphism between quantum circuits (QCs) and a subspace of polyatomic molecules, which suggests that molecules can be used as descriptors of QCs for quantum machine learning.
Elham Torabian, Roman V Krems
doaj   +1 more source

Trifluoromethoxylated Electron Acceptor Enabling Ternary Organic Solar Cells with over 20% Power Conversion Efficiency

Advanced Functional Materials, EarlyView.
ABSTRACT In this work, we introduce a trifluoromethoxy (OCF3) group as a pseudo‐halogen terminal group design for non‐fullerene acceptors, which combines strong inductive electron‐withdrawing ability with moderate resonance donation. The as‐synthesized BTP‐OCF3, when benchmarked against its methoxy analogue BTP‐OCH3, demonstrates narrowed bandgap ...
Chunliang Li, Anhai Liang, Shuwei Qiu, Gavin Ho Ming Ng, Aleksandr Sergeev, Joshua Yuk Lin Lai, Bosen Zou, Xianghao Zeng, Jicheng Yi, Hongxiang Li, Junpo Guo, Wei Liu, Jia Yao, Kam Sing Wong, Zhipeng Kan, Sai Ho Pun, He Yan   +16 more
wiley   +1 more source

Photon Avalanching Nanoparticles: The Next Generation of Upconverting Nanomaterials?

Advanced Functional Materials, EarlyView.
This Perspective outlines the mechanistic foundations that enable photon‐avalanche (PA) behavior in lanthanide nanomaterials and contrasts them with emerging application spaces and forward‐looking design strategies. By bridging threshold engineering, energy‐transfer dynamics, and materials engineering, we provide a coherent roadmap for advancing the ...
Kimoon Lee, Yunseo Kim, Hyeong‐ku Jo, Dongjoon Yoon, Byeonghyeok Im, WonJeong Yu, Eui‐Rim On, Changhwan Lee   +7 more
wiley   +1 more source

Disordered Carbon Shells Enable Shape Dependent Fluorescence Enhancement in Nanodiamond Quantum Sensors Revealed by Correlative TEM–Fluorescence Microscopy

Advanced Functional Materials, EarlyView.
Molten KNO2 treatment induces a lowrefractive index disordered carbon shell on fluorescent nanodiamonds, enhancing fluorescence emission while preserving spin coherence. Machine learningassisted correlative TEMPL enables direct single‐particle resolution of this enhancement relative to air‐oxidized nanodiamonds of similar morphology, establishing a ...
Parkarsh Kumar, Tom Vaillant, Mehran Kianinia, Haotian Wen, Adam Stewart, Peter J. Reece, Hugues A. Girard, Jean‐Charles Arnault, Huan‐Cheng Chang, Igor Aharonovich, Shery L. Y. Chang   +10 more
wiley   +1 more source

An improved dataset of force fields, electronic and physicochemical descriptors of metabolic substrates

Scientific Data
In silico prediction of xenobiotic metabolism is an important strategy to accelerate the drug discovery process, as candidate compounds often fail in clinical phases due to their poor pharmacokinetic profiles. Here we present MetaQM, a dataset of quantum-
Alessio Macorano, Angelica Mazzolari, Giuliano Malloci, Alessandro Pedretti, Giulio Vistoli, Silvia Gervasoni   +5 more
doaj   +1 more source

QTAIM Based Computational Assessment of Cleavage Prone Bonds in Highly Hazardous Pesticides

Toxics
Highly Hazardous Pesticides (HHPs) pose severe risks to human health and the environment, making it essential to understand their molecular stability and degradation pathways. In this study, the Quantum Theory of Atoms in Molecules (QTAIM) was applied to
Andrés Aracena, Sebastián Elgueta, Sebastián Pizarro, César Zúñiga   +3 more
doaj   +1 more source

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015. [PDF]

, 2016
Abel, R, Achenbach, J, Adikwu, UM, Ain, QU, Al-Yamori, R, Alhalabi, Z, Aniceto, N, Ansideri, F, Baker, D, Balducci, A, Banting, L, Barilla, J, Barrett, I, Basu, D, Baumann, K, Bender, A, Bender, A, Bender, A, Berg, E, Bergström, F, Bermudez, M, Bietz, S, Bietz, S, Bodnarchuk, MS, Boeckler, FM, Boeckler, FM, Bojarski, AJ, Bojarski, AJ, Borbulevych, OY, Buchholz, M, Bulusu, KC, Bureau, R, Böckler, FM, Böttcher, S, Büttner, FM, Cao, Q, Cappel, D, Cheeseright, T, Clark, RD, Clark, T, Da Costa, FB, Dahlgren, M, De Graaf, C, Demuth, H-U, Dorfman, R, Dubrucq, K, Ecker, GF, Edman, K, Egelkraut-Holtus, M, Eid, S, Eigner-Pitto, V, Engel, J, Engkvist, O, Epple, M, Essex, JW, Evers, A, Exner, TE, Fan, T-P, Fechner, U, Finkelmann, AR, Firaha, DS, Firth, M, Fourches, D, Fraaije, JH, Frach, R, Frach, R, Fraczkiewicz, R, Freitas, A, Friedrich, N-O, Friesner, R, Fu, X, Fuchs, JE, Fulle, S, Furtado, F, Garg, P, Gervasio, FL, Ghafourian, T, Glen, R, Gracia, RS, Grebner, C, Guallar, V, Göller, AH, Günther, MB, Günther, S, Güssregen, S, Haensele, E, Heidrich, J, Heil, J, Hennig, S, Herrmann, G, Hessler, G, Hilbig, M, Himmler, H-J, Hoffgaard, F, Hogner, A, Hollóczki, O, Horinek, D, Hošek, P, Husch, T, Ibezim, A, Ihlenfeldt, WD, Ihlenfeldt, WD, Jardin, C, Judson, P, Jäger, C, Kalinowski, L, Kalliokoski, T, Kast, SM, Kast, SM, Kast, SM, Kibies, P, Kibies, P, Kirchmair, J, Kirchner, B, Kireeva, N, Klute, W, Koch, O, Koch, P, Kohlbacher, O, Kolb, P, Korth, M, Kos, A, Kramer, C, Krilov, G, Krotzky, T, Krotzky, T, Kuhn, H, Kuhn, MA, Kurczab, R, Kühne, R, Lange, A, Lange, A, Lanig, H, Laufer, S, Levine, Z, Li, X, Lifongo, LL, Lin, T, Lisurek, M, Lokajíček, MV, Mackey, M, Masek, BB, Mathea, M, Matter, H, Mbah, CJ, Mbaze, LM, McWilliams, L, Mervin, L, Mervin, LH, Mittal, S, Mohamad-Zobir, SZ, Montanari, F, Moser, D, Mrugalla, F, Mullen, R, Murray, DC, Nagy, S, Nahum, O, Naß, A, Nguyen, QD, Nogueira, MS, Ntie-Kang, F, Ntie-Kang, F, Ntie-Kang, F, Nwodo, NJ, Oliveira Santos, JS-D, Oliveira, TB, Omoto, K, Onlia, I, Ostroumov, D, Owen, RM, Panecka, J, Patel, H, Pervov, VS, Petrov, A, Pisaková, H, Pleik, S, Polokoff, M, Pongratz, T, Pretzel, J, Proschak, E, Pryde, DC, Pöhner, IA, Rarey, M, Rarey, M, Rarey, M, Rauh, D, Renner, G, Renner, G, Richmond, NJ, Rickmeyer, T, Rippmann, F, Ross, GA, Ruff, M, Rupp, B, Saladino, G, Saleh, N, Sandmann, A, Sandmann, A, Schall, C, Schmidt, D, Schmidt, TC, Schmidt, TJ, Schmidtke, P, Schneider, G, Schomburg, KT, Schram, J, Schulz, R, Schütter, C, Segler, MHS, Senderowitz, H, Shaikh, N, Shea, J-E, Sherman, W, Sievers-Engler, A, Simoben, CV, Simr, P, Sippl, W, Smith, S, Solovev, VP, Soltanshahi, F, Sommer, K, Sotriffer, CA, Spiwok, V, Stehle, T, Steinbrecher, TB, Steudle, A, Sticht, H, Strohfeldt, S, Sánchez-García, E, Tautermann, CS, Torda, AE, Torella, R, Truszkowski, A, Turk, S, Tyrchan, C, Tyrchan, C, Ulander, J, Ulander, J, Van den Broek, K, Van den Broek, K, Van Oeyen, A, Volkamer, A, Wade, RC, Waldman, M, Waller, MP, Wang, L, Warszycki, D, Weber, J, Wessjohann, L, Westerhoff, LM, Whitley, DC, Wieczorek, V, Wolber, G, Yosipof, A, Zdrazil, B, Zielesny, A, Zimmermann, MO, Zoufir, A, Śmieja, M   +259 more
core   +1 more source

DNA‐Origami‐Assembled Rhodium Nanoantennas for Deep‐UV Label‐Free Single‐Protein Detection

Advanced Functional Materials, EarlyView.
Deep‐UV autofluorescence of single proteins in DNA origami‐based rhodium nanoantennas. Precisely positioned within the plasmonic nanogap, proteins retain their native state while their intrinsic emission is strongly amplified, enabling label‐free single‐molecule detection and opening new opportunities for highly sensitive and specific biosensing ...
Nicco Corduri, Malavika Kayyil Veedu, Yifan Yu, Yanqiu Zou, Jie Liu, Denis Garoli, Guillermo P. Acuna, Jérôme Wenger, Karol Kołątaj   +8 more
wiley   +1 more source

Halide‐Dependent Photoluminescence and Heavy‐Atom Effects in Low‐Melting Organic–Inorganic Manganese Halides

Advanced Functional Materials, EarlyView.
Two pyridinium‐based ionic liquid templated hybrid manganese halides, (C4Py)2[MnCl4] and (C4Py)2[MnBr4], display similar bulk structures but show significantly different photoluminescence behaviors due to the bromine heavy‐atom effect. Their stable local Mn environments remain intact even in the molten state, allowing applications such as luminescence ...
Biswajit Bhattacharyya, Christian Balischewski, Jiyong Kim, Tiago Duarte, Lianshe Fu, Rute A.S. Ferreira, Alkit Beqiraj, Iuliia Mikulska, Diego Gianolio, Eric Sperlich, Felix Stete, Wouter Koopman, Christina Günter, Katlen Brennenstuhl, Daniel Van Opdenbosch, Cordt Zollfrank, Armin Wedel, Beth J. Murray, Małgorzata Swadźba‐Kwaśny, Tillmann Klamroth, Michael U. Kumke, Verónica de Zea Bermudez, Andreas Taubert   +22 more
wiley   +1 more source