Results 191 to 200 of about 68,348 (275)

Elucidating the Transition Kernel and Anharmonic Coupling in the Spin‐crossover Process of a [FeIII(qsal)2] CH3OSO3 Complex

Angewandte Chemie, EarlyView.
Ultrafast broadband transient absorption spectroscopy and multireference excited‐state nonadiabatic calculations in an open‐shell Fe(III) complex unveil the rich electronic and vibrational dynamics detailing the key reactive modes driving the spin‐crossover process.
Soumyajit Mitra, Dilara Farkhutdinova, Sebastian Mai, Stuart A. Hayes, Yifeng Jiang, Tadahiko Ishikawa, Kazuyuki Takahashi, Leticia González, R. J. Dwayne Miller   +8 more
wiley   +2 more sources

Unveiled Impact of ²¹¹At-Labeled Compounds' Ability to Form Halogen Bonds on Their <i>In Vivo</i> Stability. [PDF]

ACS Phys Chem Au
Mador SD, Yssartier T, Le Questel JY, Montavon G, Guérard F, Galland N.   +5 more
europepmc   +1 more source

Extension of an Atom-Atom Dispersion Function to Halogen Bonds and Its Use for Rational Design of Drugs and Biocatalysts. [PDF]

J Phys Chem A, 2021
Jedwabny W, Dyguda-Kazimierowicz E, Pernal K, Szalewicz K, Patkowski K.   +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

Chalcogen-Bonded [Se-N]₂ Cyclic Supramolecular Synthons Enhanced by Halogen Bonds: Studies in the Gas Phase and Crystalline Phase. [PDF]

Int J Mol Sci
Miao S, Sun X, Zhang Y, Wang W.
europepmc   +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

Halogen-bonded capsules [PDF]

Acta Crystallographica Section A Foundations and Advances, 2017
openaire   +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

Interplay of Tetrel, Hydrogen, and Halogen Bonds in F₃GeOCl and HCN Complexes: A Comprehensive Theoretical Study of Dimers, Trimers, and Tetramers. [PDF]

J Phys Chem A
Frontera A, Emamian S.
europepmc   +1 more source