Not logged inImaging Negative Charge around Single Vanadium Dopant Atoms in Monolayer Tungsten Diselenide Using 4D Scanning Transmission Electron Microscopy
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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SavePredicting 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 Share Save How to verify the precision of density-functional-theory implementations via reproducible and universal workflowsBosoni, 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 Share Save Share Save Share Save Share Save Share Save Experimental-theoretical study of laccase as a detoxifier of aflatoxinsZaccaria, 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 Share Save Share Save Share Save Share Save Common workflows for computing material properties using different quantum enginesHuber, 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 Share Save 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. Share Save The CECAM electronic structure library and the modular software development paradigmOliveira, 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 Share Save Share Save 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 Share Save Share Save Share Save Share Save Share Save 
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