未登录Imaging Negative Charge around Single Vanadium Dopant Atoms in Monolayer Tungsten Diselenide Using 4D Scanning Transmission Electron Microscopy使用4D扫描透射电子显微镜成像单层二硒化钨中单个钒掺杂剂原子周围的负电荷
Dosenovic, Djordje; Dechamps, Samuel; Sharma, Kshipra; Rouviere, Jean-Luc; Lu, Yiran; den Hertog, Martien Ilse; Genovese, Luigi; Dubois, Simon Mutien-Marie; Charlier, Jean-Christophe; Jamet, Matthieu; Marty, Alain; Okuno, Hanako .png)
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收藏Predicting potential SARS-CoV-2 mutations of concern via full quantum mechanical modellingZaccaria, Marco; Genovese, Luigi; Lawhorn, Brigitte E.; Dawson, William; Joyal, Andrew S.; Hu, Jingqing; Autissier, Patrick; Nakajima, Takahito; Johnson, Welkin E.; Fofana, Ismael; Farzan, Michael; Momeni, Babak 分享 收藏 How to verify the precision of density-functional-theory implementations via reproducible and universal workflows如何通过可重复和通用的工作流程验证密度泛函理论实现的精度Bosoni, Emanuele; Beal, Louis; Bercx, Marnik; Blaha, Peter; Bluegel, Stefan; Broeder, Jens; Callsen, Martin; Cottenier, Stefaan; Degomme, Augustin; Dikan, Vladimir; Eimre, Kristjan; Flage-Larsen, Espen; Fornari, Marco; Garcia, Alberto; Genovese, Luigi; Giantomassi, Matteo; Huber, Sebastiaan P.; Janssen, Henning; Kastlunger, Georg; Krack, Matthias; Kresse, Georg; Kuehne, Thomas D.; Lejaeghere, Kurt; Madsen, Georg K. H.; Marsman, Martijn; Marzari, Nicola; Michalicek, Gregor; Mirhosseini, Hossein; Mueller, Tiziano M. A.; Petretto, Guido; Pickard, Chris J.; Ponce, Samuel; Rignanese, Gian-Marco; Rubel, Oleg; Ruh, Thomas; Sluydts, Michael; Vanpoucke, Danny E. P.; Vijay, Sudarshan; Wolloch, Michael; Wortmann, Daniel; Yakutovich, Aliaksandr V.; Yu, Jusong; Zadoks, Austin; Zhu, Bonan; Pizzi, Giovanni 分享 收藏 分享 收藏 分享 收藏 分享 收藏 分享 收藏 Experimental-theoretical study of laccase as a detoxifier of aflatoxins漆酶作为黄曲霉毒素解毒剂的实验理论研究Zaccaria, Marco; Dawson, William; Russel Kish, Darius; Reverberi, Massimo; Bonaccorsi di Patti, Maria Carmela; Domin, Marek; Cristiglio, Viviana; Chan, Bun; Dellafiora, Luca; Gabel, Frank; Nakajima, Takahito; Genovese, Luigi; Momeni, Babak 分享 收藏 分享 收藏 分享 收藏 分享 收藏 Common workflows for computing material properties using different quantum engines使用不同的量子引擎计算材料属性的通用工作流程Huber, Sebastiaan P.; Bosoni, Emanuele; Bercx, Marnik; Broder, Jens; Degomme, Augustin; Dikan, Vladimir; Eimre, Kristjan; Flage-Larsen, Espen; Garcia, Alberto; Genovese, Luigi; Gresch, Dominik; Johnston, Conrad; Petretto, Guido; Ponce, Samuel; Rignanese, Gian-Marco; Sewell, Christopher J.; Smit, Berend; Tseplyaev, Vasily; Uhrin, Martin; Wortmann, Daniel; Yakutovich, Aliaksandr, V; Zadoks, Austin; Zarabadi-Poor, Pezhman; Zhu, Bonan; Marzari, Nicola; Pizzi, Giovanni 分享 收藏 Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand bindingChan, H. T. Henry; Moesser, Marc A.; Walters, Rebecca K.; Malla, Tika R.; Twidale, Rebecca M.; John, Tobias; Deeks, Helen M.; Johnston-Wood, Tristan; Mikhailov, Victor; Sessions, Richard B.; Dawson, William; Salah, Eidarus; Lukacik, Petra; Strain-Damerell, Claire; Owen, C. David; Nakajima, Takahito; Swiderek, Katarzyna; Lodola, Alessio; Moliner, Vicent; Glowacki, David R.; Spencer, James; Walsh, Martin A.; Schofield, Christopher J.; Genovese, Luigi; Shoemark, Deborah K.; Mulholland, Adrian J.; Duarte, Fernanda; Morris, Garrett M. 分享 收藏 The CECAM electronic structure library and the modular software development paradigmCECAM电子结构库与模块化软件开发范式Oliveira, Micael J. T.; Papior, Nick; Pouillon, Yann; Blum, Volker; Artacho, Emilio; Caliste, Damien; Corsetti, Fabiano; de Gironcoli, Stefano; Elena, Alin M.; Garcia, Alberto; Garcia-Suarez, Victor M.; Genovese, Luigi; Huhn, William P.; Huhs, Georg; Kokott, Sebastian; Kucukbenli, Emine; Larsen, Ask H.; Lazzaro, Alfio; Lebedeva, Irina, V; Li, Yingzhou; Lopez-Duran, David; Lopez-Tarifa, Pablo; Lueders, Martin; Marques, Miguel A. L.; Minar, Jan; Mohr, Stephan; Mostofi, Arash A.; O'Cais, Alan; Payne, Mike C.; Ruh, Thomas; Smith, Daniel G. A.; Soler, Jose M.; Strubbe, David A.; Tancogne-Dejean, Nicolas; Tildesley, Dominic; Torrent, Marc; Yu, Victor Wen-zhe 分享 收藏 分享 收藏 Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculationsRatcliff, Laura; Dawson, William; Fisicaro, Giuseppe; Caliste, Damien; Mohr, Stephan; Degomme, Augustin; Videau, Brice; Cristiglio, Viviana; Stella, Martina; D'Alessandro, Marco; Goedecker, Stefan; Nakajima, Takahito; Deutsch, Thierry; Genovese, Luigi 分享 收藏 分享 收藏 分享 收藏 分享 收藏 分享 收藏 
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