Results 161 to 170 of about 54,172 (278)

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

Halogen bonding and hydrogen bonding fluorescent anion sensing at the solid-liquid interface. [PDF]

Chem Sci
Hein R, Sharafeldin M, Mitchell EJ, Davis JJ, Beer PD.   +4 more
europepmc   +1 more source

Beyond Descriptor‐Based AI Design: Sp2‐Hybridized Branched Side Chains Enable Pre‐Aggregation–Driven Seeding Effects in Green‐Solvent‐Processed Organic Solar Cells

Advanced Energy Materials, EarlyView.
sp2‐hybridized branched side chains are introduced as a new molecular design for NFAs, YBOV, inducing strong solution‐state pre‐aggregation. This pre‐aggregation enables universal seeding motifs, highly ordered film growth, and overcoming the intrinsic current–voltage trade‐off, achieving 19.67% efficiency via green‐solvent processing beyond descriptor‐
Seokhwan Jeong, Donghoo Won, Zhe Sun, Chihyung Lee, Jaewook Kim, Seunglok Lee, Sangjin Yang, Jieun Kim, Keonho Yoon, Dong Young Kim, Yongjoon Cho, Seung‐Jae Shin, Hee‐Seung Lee, Doo‐Hyun Ko, Changduk Yang   +14 more
wiley   +1 more source

Machine Learning Accelerates Crystallization for Structure Determination

Angewandte Chemie, EarlyView.
Single‐crystal X‐ray diffraction (SCXRD) is often constrained by the difficulty of obtaining suitable crystals. Here, a machine learning‐accelerated co‐crystal discovery workflow is established for a crystalline mate strategy that achieves over 95% prediction accuracy and experimentally delivers 114 co‐crystals from 120 candidates.
Cui‐Zhou Luan, Xue‐Zhi Wang, Jian‐Guo Song, Yu Gu, Jing Wu, Ye‐Ting Wang, Jin‐Feng Liang, Jia‐Le Rao, Mo Xie, Jonathan R. Nitschke, Dan Li   +10 more
wiley   +2 more sources

Redox-Switchable Halogen Bonding in Haloanthracene Mediators Enables Efficient Electrocatalytic C-N Coupling. [PDF]

J Am Chem Soc
Hirama A, Suda K, Yoshinaga S, Kikuchi M, Chong SG, Kikuchi A, Ishigaki Y, Yokogawa D, Atobe M, Shida N.   +9 more
europepmc   +1 more source

Halogen Bonding Involving Isomeric Isocyanide/Nitrile Groups. [PDF]

Int J Mol Sci, 2023
Smirnov AS, Katlenok EA, Mikherdov AS, Kryukova MA, Bokach NA, Kukushkin VY.   +5 more
europepmc   +1 more source

Molecular Design and Interfacial Functions of Self‐Assembled Monolayers for Perovskite and Tandem Solar Cells

Advanced Energy Materials, EarlyView.
We identify two decisive levers for SAM interfaces: molecular design (carboxylic acid‐based, phosphonic acid, other anchoring chemistries, and polymeric SAMs) and mixing routes (co‐assembly, in situ assembly, pre‐ and post‐treatment). Coordinated tuning of headgroups and assembly pathways optimises energy alignment and film formation, suppresses ...
Jiaxu Zhang, Bochun Kang, Feng Yan
wiley   +1 more source

A New Metal‐Ester Bonding Motif for the Synthesis of Hybrid Molecular Catalysts on Metal Oxide Supports Leads to Tunable Reactivity

Angewandte Chemie, EarlyView.
This work reports a new metal–ester bonding strategy for anchoring molecular catalysts to metal oxide supports, achieving exceptionally high surface loadings. Catalyst reactivity is predictably tuned by the support's properties, enabling control over electronic behavior and reaction pathways, thus opening new possibilities for designing highly ...
Joseph J. Kuchta III, Sarah M. Moody, Alexia M. Bradbury, D. M. S. C. Dissanayake, Laura C. Maybach, Santosh K. Balijepalli, John R. Regalbuto, Aaron K. Vannucci   +7 more
wiley   +2 more sources

Tuning Supramolecular Structure in Trimethylglycine Cocrystals: Competition Between Hydrogen and Halogen Bonding upon Cl/Br Substitution. [PDF]

Molecules
Churakov AV, Medvedev AG, Shishkina AV, Frolov NE, Vener MV.   +4 more
europepmc   +1 more source

Cocrystallization of Antifungal Compounds Mediated by Halogen Bonding. [PDF]

Cryst Growth Des, 2023
Benito M, Frontera A, Molins E.
europepmc   +1 more source