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Chiral Pd2L4 Capsules from Readily Accessible Tröger's Base Ligands Inducing Circular Dichroism on Fullerenes C60 and C70 Benchimol, Elie; O'Connor, Helen M.; Schmidt, Bjoern; Bogo, Nicola; Holstein, Julian J.; Lovitt, June I.; Shanmugaraju, Sankarasekaran; Stein, Christopher J.; Gunnlaugsson, Thorfinnur; Clever, Guido H. 分享 收藏
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High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation Unsleber, Jan P.; Liu, Hongbin; Talirz, Leopold; Weymuth, Thomas; Moerchen, Maximilian; Grofe, Adam; Wecker, Dave; Stein, Christopher J.; Panyala, Ajay; Peng, Bo; Kowalski, Karol; Troyer, Matthias; Reiher, Markus 分享 收藏
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NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces NewtonNet: 用于深入学习原子间势和力的牛顿消息传递网络 Haghighatlari, Mojtaba; Li, Jie; Guan, Xingyi; Zhang, Oufan; Das, Akshaya; Stein, Christopher J.; Heidar-Zadeh, Farnaz; Liu, Meili; Head-Gordon, Martin; Bertels, Luke; Hao, Hongxia; Leven, Itai; Head-Gordon, Teresa 分享 收藏
Stripping away ion hydration shells in electrical double-layer formation: Water networks matter Alfarano, Serena R.; Pezzotti, Simone; Stein, Christopher J.; Lin, Zhou; Sebastiani, Federico; Funke, Sarah; Hoberg, Claudius; Kolling, Inga; Ma, Chun Yu; Mauelshagen, Katja; Ockelmann, Thorsten; Schwaab, Gerhard; Fu, Li; Brubach, Jean-Blaise; Roy, Pascale; Head-Gordon, Martin; Tschulik, Kristina; Gaigeot, Marie-Pierre; Havenith, Martina 分享 收藏
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package 量子化学前沿软件: q-chem 5软件包的发展概述 Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Feng, Xintian; Lee, Joonho; Mao, Yuezhi; Mardirossian, Narbe; Pokhilko, Pavel; White, Alec F.; Coons, Marc P.; Dempwolff, Adrian L.; Gan, Zhengting; Hait, Diptarka; Horn, Paul R.; Jacobson, Leif D.; Kaliman, Ilya; Kussmann, Jorg; Lange, Adrian W.; Lao, Ka Un; Levine, Daniel S.; Liu, Jie; McKenzie, Simon C.; Morrison, Adrian F.; Nanda, Kaushik D.; Plasser, Felix; Rehn, Dirk R.; Vidal, Marta L.; You, Zhi-Qiang; Zhu, Ying; Alam, Bushra; Albrecht, Benjamin J.; Aldossary, Abdulrahman; Alguire, Ethan; Andersen, Josefine H.; Athavale, Vishikh; Barton, Dennis; Begam, Khadiza; Behn, Andrew; Bellonzi, Nicole; Bernard, Yves A.; Berquist, Eric J.; Burton, Hugh G. A.; Carreras, Abel; Carter-Fenk, Kevin; Chakraborty, Romit; Chien, Alan D.; Closser, Kristina D.; Cofer-Shabica, Vale; Dasgupta, Saswata; de Wergifosse, Marc; Deng, Jia; Diedenhofen, Michael; Do, Hainam; Ehlert, Sebastian; Fang, Po-Tung; Fatehi, Shervin; Feng, Qingguo; Friedhoff, Triet; Gayvert, James; Ge, Qinghui; Gidofalvi, Gergely; Goldey, Matthew; Gomes, Joe; Gonzalez-Espinoza, Cristina E.; Gulania, Sahil; Gunina, Anastasia O.; Hanson-Heine, Magnus W. D.; Harbach, Phillip H. P.; Hauser, Andreas; Herbst, Michael F.; Vera, Mario Hernandez; Hodecker, Manuel; Holden, Zachary C.; Houck, Shannon; Huang, Xunkun; Hui, Kerwin; Huynh, Bang C.; Ivanov, Maxim; Jasz, Adam; Ji, Hyunjun; Jiang, Hanjie; Kaduk, Benjamin; Kaehler, Sven; Khistyaev, Kirill; Kim, Jaehoon; Kis, Gergely; Klunzinger, Phil; Koczor-Benda, Zsuzsanna; Koh, Joong Hoon; Kosenkov, Dimitri; Koulias, Laura; Kowalczyk, Tim; Krauter, Caroline M.; Kue, Karl; Kunitsa, Alexander; Kus, Thomas; Ladjanszki, Istvan; Landau, Arie; Lawler, Keith, V; Lefrancois, Daniel; Lehtola, Susi; Li, Run R.; Li, Yi-Pei; Liang, Jiashu; Liebenthal, Marcus; Lin, Hung-Hsuan; Lin, You-Sheng; Liu, Fenglai; Liu, Kuan-Yu; Loipersberger, Matthias; Luenser, Arne; Manjanath, Aaditya; Manohar, Prashant; Mansoor, Erum; Manzer, Sam F.; Mao, Shan-Ping; Marenich, Aleksandr, V; Markovich, Thomas; Mason, Stephen; Maurer, Simon A.; McLaughlin, Peter F.; Menger, Maximilian F. S. J.; Mewes, Jan-Michael; Mewes, Stefanie A.; Morgante, Pierpaolo; Mullinax, J. Wayne; Oosterbaan, Katherine J.; Paran, Garrette; Paul, Alexander C.; Paul, Suranjan K.; Pavosevic, Fabijan; Pei, Zheng; Prager, Stefan; Proynov, Emil, I; Rak, Adam; Ramos-Cordoba, Eloy; Rana, Bhaskar; Rask, Alan E.; Rettig, Adam; Richard, Ryan M.; Rob, Fazle; Rossomme, Elliot; Scheele, Tarek; Scheurer, Maximilian; Schneider, Matthias; Sergueev, Nickolai; Sharada, Shaama M.; Skomorowski, Wojciech; Small, David W.; Stein, Christopher J.; Su, Yu-Chuan; Sundstrom, Eric J.; Tao, Zhen; Thirman, Jonathan; Tornai, Gabor J.; Tsuchimochi, Takashi; Tubman, Norm M.; Veccham, Srimukh Prasad; Vydrov, Oleg; Wenzel, Jan; Witte, Jon; Yamada, Atsushi; Yao, Kun; Yeganeh, Sina; Yost, Shane R.; Zech, Alexander; Zhang, Igor Ying; Zhang, Xing; Zhang, Yu; Zuev, Dmitry; Aspuru-Guzik, Alan; Bell, Alexis T.; Besley, Nicholas A.; Bravaya, Ksenia B.; Brooks, Bernard R.; Casanova, David; Chai, Jeng-Da; Coriani, Sonia; Cramer, Christopher J.; Cserey, Gyorgy; DePrince, A. Eugene, III; DiStasio, Robert A., Jr.; Dreuw, Andreas; Dunietz, Barry D.; Furlani, Thomas R.; Goddard, William A., III; Hammes-Schiffer, Sharon; Head-Gordon, Teresa; Hehre, Warren J.; Hsu, Chao-Ping; Jagau, Thomas-C; Jung, Yousung; Klamt, Andreas; Kong, Jing; Lambrecht, Daniel S.; Liang, WanZhen; Mayhall, Nicholas J.; McCurdy, C. William; Neaton, Jeffrey B.; Ochsenfeld, Christian; Parkhill, John A.; Peverati, Roberto; Rassolov, Vitaly A.; Shao, Yihan; Slipchenko, Lyudmila, V; Stauch, Tim; Steele, Ryan P.; Subotnik, Joseph E.; Thom, Alex J. W.; Tkatchenko, Alexandre; Truhlar, Donald G.; Van Voorhis, Troy; Wesolowski, Tomasz A.; Whaley, K. Birgitta; Woodcock, H. Lee, III; Zimmerman, Paul M.; Faraji, Shirin; Gill, Peter M. W.; Head-Gordon, Martin; Herbert, John M.; Krylov, Anna, I 分享 收藏
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