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Divergent Bimetallic Mechanisms in Copper(II)-Mediated C-C, N-N, and O-O Oxidative Coupling Reactions King, Daniel S.; Wang, Fei; Gerken, James B.; Gaggioli, Carlo Alberto; Guzei, Ilia A.; Kim, Yeon Jung; Stahl, Shannon S.; Gagliardi, Laura 分享 收藏
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry OpenMolcas Web: 一种社区驱动的推进计算化学的方法 Manni, Giovanni Li; Galvan, Ignacio Fdez.; Alavi, Ali; Aleotti, Flavia; Aquilante, Francesco; Autschbach, Jochen; Avagliano, Davide; Baiardi, Alberto; Bao, Jie J.; Battaglia, Stefano; Birnoschi, Letitia; Blanco-Gonzalez, Alejandro; Bokarev, Sergey I.; Broer, Ria; Cacciari, Roberto; Calio, Paul B.; Carlson, Rebecca K.; Couto, Rafael Carvalho; Cerdan, Luis; Chibotaru, Liviu F.; Chilton, Nicholas F.; Church, Jonathan Richard; Conti, Irene; Coriani, Sonia; Cuellar-Zuquin, Juliana; Daoud, Razan E.; Dattani, Nike; Decleva, Piero; de Graaf, Coen; Delcey, Mickael G.; De Vico, Luca; Dobrautz, Werner; Dong, Sijia S.; Feng, Rulin; Ferre, Nicolas; Filatov (Gulak), Michael; Gagliardi, Laura; Garavelli, Marco; Gonzalez, Leticia; Guan, Yafu; Guo, Meiyuan; Hennefarth, Matthew R.; Hermes, Matthew R.; Hoyer, Chad E.; Huix-Rotllant, Miquel; Jaiswal, Vishal Kumar; Kaiser, Andy; Kaliakin, Danil S.; Khamesian, Marjan; King, Daniel S.; Kochetov, Vladislav; Krosnicki, Marek; Kumaar, Arpit Arun; Larsson, Ernst D.; Lehtola, Susi; Lepetit, Marie-Bernadette; Lischka, Hans; Rios, Pablo Lopez; Lundberg, Marcus; Ma, Dongxia; Mai, Sebastian; Marquetand, Philipp; Merritt, Isabella C. D.; Montorsi, Francesco; Morchen, Maximilian; Nenov, Artur; Vu Ha Anh Nguyen; Nishimoto, Yoshio; Oakley, Meagan S.; Olivucci, Massimo; Oppel, Markus; Padula, Daniele; Pandharkar, Riddhish; Quan Manh Phung; Plasser, Felix; Raggi, Gerardo; Rebolini, Elisa; Reiher, Markus; Rivalta, Ivan; Roca-Sanjuan, Daniel; Romig, Thies; Safari, Arta Anushirwan; Sanchez-Mansilla, Aitor; Sand, Andrew M.; Schapiro, Igor; Scott, Thais R.; Segarra-Marti, Javier; Segatta, Francesco; Sergentu, Dumitru-Claudiu; Sharma, Prachi; Shepard, Ron; Shu, Yinan; Staab, Jakob K.; Straatsma, Tjerk P.; Sorensen, Lasse Kragh; Tenorio, Bruno Nunes Cabral; Truhlar, Donald G.; Ungur, Liviu; Vacher, Morgane; Veryazov, Valera; Voss, Torben Arne; Weser, Oskar; Wu, Dihua; Yang, Xuchun; Yarkony, David; Zhou, Chen; Zobel, J. Patrick; Lindh, Roland 分享 收藏
High-Throughput Experimentation, Theoretical Modeling, and Human Intuition: Lessons Learned in Metal-Organic-Framework-Supported Catalyst Design McCullough, Katherine E.; King, Daniel S.; Chheda, Saumil P.; Ferrandon, Magali S.; Goetjen, Timothy A.; Syed, Zoha H.; Graham, Trent R.; Washton, Nancy M.; Farha, Omar K.; Gagliardi, Laura; Delferro, Massimiliano 分享 收藏
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Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory Zhou, Chen; Hermes, Matthew R.; Wu, Dihua; Bao, Jie J.; Pandharkar, Riddhish; King, Daniel S.; Zhang, Dayou; Scott, Thais R.; Lykin, Aleksandr O.; Gagliardi, Laura; Truhlar, Donald G. 分享 收藏
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Probing Catalyst Speciation in Pd-MPAAM-Catalyzed Enantioselective C(sp3)-H Arylation: Catalyst Improvement via Destabilization of Off-Cycle Species Hao, Wei; Bay, Katherine L.; Harris, Caleb F.; King, Daniel S.; Guzei, Ilia A.; Aristov, Michael M.; Zhuang, Zhe; Plata, R. Erik; Hill, David E.; Houk, K. N.; Berry, John F.; Yu, Jin-Quan; Blackmond, Donna G. 分享 收藏
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Iridescence in nematics: Photonic liquid crystals of nanoplates in absence of long-range periodicity 向列中的虹彩: 没有长程周期性的纳米板的光子液晶 Zeng, Minxiang; King, Daniel; Huang, Dali; Do, Changwoo; Wang, Ling; Chen, Mingfeng; Lei, Shijun; Lin, Pengcheng; Chen, Ying; Cheng, Zhengdong 分享 收藏
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