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1دورية أكاديمية
المؤلفون: Yi Kong, Yu‐Chen Wang, Xunkun Huang, WanZhen Liang, Yi Zhao
المصدر: Aggregate, Vol 5, Iss 1, Pp n/a-n/a (2024)
مصطلحات موضوعية: excitonic coupling, intersystem crossing, organic aggregates, organic room temperature phosphorescence, quantum interference, Chemistry, QD1-999, Biology (General), QH301-705.5
وصف الملف: electronic resource
Relation: https://doaj.org/toc/2692-4560
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المؤلفون: WanZhen Liang, Jiaquan Huang, Xunkun Huang, Xinyi Zhao
المصدر: Physical Chemistry Chemical Physics. 23:25629-25636
مصطلحات موضوعية: Reaction rate, Materials science, Field (physics), Chemical physics, General Physics and Astronomy, Water splitting, Quantum efficiency, Electron, Physical and Theoretical Chemistry, Antibonding molecular orbital, Plasmon, Hot-carrier injection
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a94504f6ab7b43a6cc68acee54ab524d
https://doi.org/10.1039/d1cp03509f -
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المؤلفون: Xunkun Huang, Zheng Pei, WanZhen Liang
المصدر: The Journal of Chemical Physics. 158:044122
مصطلحات موضوعية: General Physics and Astronomy, Physical and Theoretical Chemistry
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المؤلفون: Wanzhen Liang, Jiaquan Huang, Xunkun Huang, Xinyi Zhao
مصطلحات موضوعية: Reaction rate, Materials science, Orbital hybridisation, Water splitting, Quantum efficiency, Electron, Antibonding molecular orbital, Molecular physics, Intensity (heat transfer), Plasmon
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4e00d5c66d1ea16361c04a6919218e14
https://doi.org/10.26434/chemrxiv-2021-x5lwf -
6Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
المؤلفون: Dimitri Kosenkov, K. Birgitta Whaley, Dennis Barton, Abdulrahman Aldossary, Sam F. Manzer, Wojciech Skomorowski, Matthew Goldey, Ksenia B. Bravaya, Leif D. Jacobson, Gergely Kis, Anna I. Krylov, Aaditya Manjanath, Norm M. Tubman, Bang C. Huynh, Shane R. Yost, Barry D. Dunietz, Hainam Do, Sina Yeganeh, Shervin Fatehi, Stephen E. Mason, Warren J. Hehre, Sahil Gulania, Martin Head-Gordon, Alexander C. Paul, Jeffrey B. Neaton, István Ladjánszki, Matthias Schneider, Prashant Uday Manohar, Maximilian Scheurer, Simon A. Maurer, Adrian L. Dempwolff, Dmitry Zuev, Zachary C. Holden, Jan Wenzel, Eric J. Sundstrom, Phil Klunzinger, Jia Deng, Daniel S. Levine, Kristina D. Closser, David W. Small, Hanjie Jiang, Bernard R. Brooks, Alexandre Tkatchenko, Vale Cofer-Shabica, Xing Zhang, Nickolai Sergueev, Jonathan Thirman, Ádám Jász, Ethan Alguire, Keith V. Lawler, Chao-Ping Hsu, Saswata Dasgupta, Narbe Mardirossian, David Casanova, Pierpaolo Morgante, Andrew Behn, Vishikh Athavale, WanZhen Liang, Matthias Loipersberger, Arie Landau, Andreas Dreuw, Qingguo Feng, James R. Gayvert, Tomasz Adam Wesolowski, Thomas Kus, Alexander Zech, Daniel Lefrancois, Kirill Khistyaev, Oleg A. Vydrov, Marc P. Coons, Bushra Alam, Fenglai Liu, Alan D. Chien, Yu Zhang, Andreas W. Hauser, Stefanie A. Mewes, You Sheng Lin, Zheng Pei, Evgeny Epifanovsky, Run R. Li, Michael F. Herbst, Joseph Gomes, Thomas R. Furlani, Tim Stauch, Abel Carreras, Joonho Lee, Erum Mansoor, John M. Herbert, Yu-Chuan Su, Maxim V. Ivanov, Maximilian F. S. J. Menger, György Cserey, Ryan P. Steele, Yousung Jung, Anastasia O. Gunina, Vitaly A. Rassolov, Daniel S. Lambrecht, Zhen Tao, Fabijan Pavošević, Yves A. Bernard, Michael Diedenhofen, Igor Ying Zhang, Paul R. Horn, Hung Hsuan Lin, Roberto Peverati, William A. Goddard, Yihan Shao, Shirin Faraji, Pavel Pokhilko, Tarek Scheele, Andrew T.B. Gilbert, Triet Friedhoff, Dirk R. Rehn, Kaushik D. Nanda, Susi Lehtola, Jeng-Da Chai, Hugh G. A. Burton, Alexander A. Kunitsa, Qinghui Ge, Ádám Rák, Elliot Rossomme, Hyunjun Ji, Jing Kong, Kuan-Yu Liu, Adrian F. Morrison, Yi-Pei Li, Troy Van Voorhis, Nicholas J. Mayhall, Simon C. McKenzie, Sven Kähler, H. Lee Woodcock, Stefan Prager, Xintian Feng, Manuel Hodecker, Thomas-C. Jagau, Takashi Tsuchimochi, Peter Gill, Adrian W. Lange, Ryan M. Richard, Robert A. DiStasio, Kevin Carter-Fenk, Ying Zhu, Tim Kowalczyk, Joong Hoon Koh, Ilya Kaliman, Peter F. McLaughlin, John Parkhill, Gábor János Tornai, Caroline M. Krauter, Zhengting Gan, Eloy Ramos-Cordoba, Marcus Liebenthal, Donald G. Truhlar, Jiashu Liang, Joseph E. Subotnik, Arne Luenser, Nicole Bellonzi, Sonia Coriani, Andreas Klamt, Aleksandr V. Marenich, Shaama Mallikarjun Sharada, Zsuzsanna Koczor-Benda, Yuezhi Mao, Shannon E. Houck, Marta L. Vidal, Emil Proynov, C. William McCurdy, J. Wayne Mullinax, Mario Hernández Vera, Khadiza Begam, Alán Aspuru-Guzik, Jon Witte, Laura Koulias, Felix Plasser, Christopher J. Stein, Alec F. White, Jan-Michael Mewes, Romit Chakraborty, Ka Un Lao, Suranjan K. Paul, Teresa Head-Gordon, Karl Y Kue, Po Tung Fang, Zhi-Qiang You, Cristina E. González-Espinoza, Jie Liu, Diptarka Hait, Alan E. Rask, Phillip H.P. Harbach, Nicholas A. Besley, Kun Yao, Benjamin J. Albrecht, Benjamin Kaduk, Jae-Hoon Kim, Gergely Gidofalvi, A. Eugene DePrince, Thomas Markovich, Eric J. Berquist, Marc de Wergifosse, Alexis T. Bell, Christopher J. Cramer, Adam Rettig, Garrette Paran, Shan Ping Mao, Katherine J. Oosterbaan, Paul M. Zimmerman, Christian Ochsenfeld, J. Andersen, Magnus W. D. Hanson-Heine, Jörg Kussmann, Lyudmila V. Slipchenko, Alex J. W. Thom, Sebastian Ehlert, Atsushi Yamada, Srimukh Prasad Veccham, Kerwin Hui, Fazle Rob, Xunkun Huang, Bhaskar Rana, Sharon Hammes-Schiffer
المساهمون: Department of Chemistry, Theoretical Chemistry
المصدر: The journal of chemical physics 155(8), 084801 (2021). doi:10.1063/5.0055522
Epifanovsky, E, Gilbert, A T B, Feng, X, Lee, J, Mao, Y, Mardirossian, N, Pokhilko, P, White, A F, Coons, M P, Dempwolff, A L, Gan, Z, Hait, D, Horn, P R, Jacobson, L D, Kaliman, I, Kussmann, J, Lange, A W, Lao, K U, Levine, D S, Liu, J, McKenzie, S C, Morrison, A F, Nanda, K D, Plasser, F, Rehn, D R, Vidal, M L, You, Z-Q, Zhu, Y, Alam, B, Albrecht, B J, Aldossary, A, Alguire, E, Andersen, J H, Athavale, V, Barton, D, Begam, K, Behn, A, Bellonzi, N, Bernard, Y A, Berquist, E J, Burton, H G A, Carreras, A, Carter-Fenk, K, Chakraborty, R, Chien, A D, Closser, K D, Cofer-Shabica, V, Dasgupta, S, de Wergifosse, M, Deng, J, Diedenhofen, M, Do, H, Ehlert, S, Fang, P-T, Fatehi, S, Feng, Q, Friedhoff, T, Gayvert, J, Ge, Q, Gidofalvi, G, Goldey, M, Gomes, J, González-Espinoza, C E, Gulania, S, Gunina, A O, Hanson-Heine, M W D, Harbach, P H P, Hauser, A, Herbst, M F, Hernández Vera, M, Hodecker, M, Holden, Z C, Houck, S, Huang, X, Hui, K, Huynh, B C, Ivanov, M, Jász, Á, Ji, H, Jiang, H, Kaduk, B, Kähler, S, Khistyaev, K, Kim, J, Kis, G, Klunzinger, P, Koczor-Benda, Z, Koh, J H, Kosenkov, D, Koulias, L, Kowalczyk, T, Krauter, C M, Kue, K, Kunitsa, A, Kus, T, Ladjánszki, I, Landau, A, Lawler, K V, Lefrancois, D, Lehtola, S, Li, R R, Li, Y-P, Liang, J, Liebenthal, M, Lin, H-H, Lin, Y-S, Liu, F, Liu, K-Y, Loipersberger, M, Luenser, A, Manjanath, A, Manohar, P, Mansoor, E, Manzer, S F, Mao, S-P, Marenich, A V, Markovich, T, Mason, S, Maurer, S A, McLaughlin, P F, Menger, M F S J, Mewes, J-M, Mewes, S A, Morgante, P, Mullinax, J W, Oosterbaan, K J, Paran, G, Paul, A C, Paul, S K, Pavošević, F, Pei, Z, Prager, S, Proynov, E I, Rák, Á, Ramos-Cordoba, E, Rana, B, Rask, A E, Rettig, A, Richard, R M, Rob, F, Rossomme, E, Scheele, T, Scheurer, M, Schneider, M, Sergueev, N, Sharada, S M, Skomorowski, W, Small, D W, Stein, C J, Su, Y-C, Sundstrom, E J, Tao, Z, Thirman, J, Tornai, G J, Tsuchimochi, T, Tubman, N M, Veccham, S P, Vydrov, O, Wenzel, J, Witte, J, Yamada, A, Yao, K, Yeganeh, S, Yost, S R, Zech, A, Zhang, I Y, Zhang, X, Zhang, Y, Zuev, D, Aspuru-Guzik, A, Bell, A T, Besley, N A, Bravaya, K B, Brooks, B R, Casanova, D, Chai, J-D, Coriani, S, Cramer, C J, Cserey, G, DePrince, A E, DiStasio, R A, Dreuw, A, Dunietz, B D, Furlani, T R, Goddard, W A, Hammes-Schiffer, S, Head-Gordon, T, Hehre, W J, Hsu, C-P, Jagau, T-C, Jung, Y, Klamt, A, Kong, J, Lambrecht, D S, Liang, W, Mayhall, N J, McCurdy, C W, Neaton, J B, Ochsenfeld, C, Parkhill, J A, Peverati, R, Rassolov, V A, Shao, Y, Slipchenko, L V, Stauch, T, Steele, R P, Subotnik, J E, Thom, A J W, Tkatchenko, A, Truhlar, D G, Van Voorhis, T, Wesolowski, T A, Whaley, K B, Woodcock, H L, Zimmerman, P M, Faraji, S, Gill, P M W, Head-Gordon, M, Herbert, J M & Krylov, A I 2021, ' Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package ', Journal of Chemical Physics, vol. 155, no. 8, 084801 . https://doi.org/10.1063/5.0055522
The Journal of Chemical Physics, 155(8):084801. AMER INST PHYSICSمصطلحات موضوعية: 116 Chemical sciences, GENERALIZED-GRADIENT-APPROXIMATION, RAY-ABSORPTION SPECTRA, FRAGMENT POTENTIAL METHOD, General Physics and Astronomy, Physics, Atomic, Molecular & Chemical, 010402 general chemistry, Decomposition analysis, 01 natural sciences, Quantum chemistry, Software, TRANSFER EXCITED-STATES, DENSITY-FUNCTIONAL-THEORY, DIAGRAMMATIC CONSTRUCTION SCHEME, 0103 physical sciences, ddc:530, Physical and Theoretical Chemistry, Graphics, ENERGY DECOMPOSITION ANALYSIS, Physics, Science & Technology, 010304 chemical physics, Chemistry, Physical, business.industry, Suite, GAUSSIAN-BASIS SETS, Physik (inkl. Astronomie), Modular design, 3. Good health, 0104 chemical sciences, MOLECULAR-ORBITAL METHODS, Chemistry, Diagrammatic reasoning, Physical Sciences, Perturbation theory (quantum mechanics), business, Software engineering, SELF-CONSISTENT-FIELD
وصف الملف: application/pdf; Print;
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المؤلفون: Xunkun Huang, Zhishan Su, Na Yang, Yini Zuo, Changwei Hu
المصدر: The Journal of Organic Chemistry. 83:4628-4640
مصطلحات موضوعية: Indole test, Chalcone, Organic Chemistry, 02 engineering and technology, Alkylation, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Medicinal chemistry, 0104 chemical sciences, Catalysis, chemistry.chemical_compound, Reaction rate constant, chemistry, Electrophile, 0210 nano-technology, Selectivity, Friedel–Crafts reaction
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8دورية أكاديمية
المؤلفون: Yini Zuo, Na Yang, Xunkun Huang, Changwei Hu, Zhishan Su
المصدر: Journal of Organic Chemistry; 4/20/2018, Vol. 83 Issue 8, p4628-4640, 13p
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