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收藏Gator: A Python-driven program for spectroscopy simulations using correlated wave functionsGator: 使用相关波函数进行光谱模拟的Python驱动程序
Rehn, Dirk R.; Rinkevicius, Zilvinas; Herbst, Michael F.; Li, Xin; Scheurer, Maximilian; Brand, Manuel; Dempwolff, Adrian L.; Brumboiu, Iulia E.; Fransson, Thomas; Dreuw, Andreas; Norman, Patrick
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收藏Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systemsDalton项目: 用于复杂系统的分子和电子结构模拟的Python平台
Olsen, Jogvan Magnus Haugaard; Reine, Simen; Vahtras, Olav; Kjellgren, Erik; Reinholdt, Peter; Dundas, Karen Oda Hjorth; Li, Xin; Cukras, Janusz; Ringholm, Magnus; Hedegard, Erik D.; Di Remigio, Roberto; List, Nanna H.; Faber, Rasmus; Tenorio, Bruno Nunes Cabral; Bast, Radovan; Pedersen, Thomas Bondo; Rinkevicius, Zilvinas; Sauer, Stephan P. A.; Mikkelsen, Kurt V.; Kongsted, Jacob; Coriani, Sonia; Ruud, Kenneth; Helgaker, Trygve; Jensen, Hans Jorgen Aa.; Norman, Patrick
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收藏VeloxChem: A Python-driven density-functional theory program for spectroscopy simulations in high-performance computing environmentsVeloxChem: 用于在高性能计算环境中进行光谱模拟的Python驱动的密度泛函理论程序
Rinkevicius, Zilvinas; Li, Xin; Vahtras, Olav; Ahmadzadeh, Karan; Brand, Manuel; Ringholm, Magnus; List, Nanna Holmgaard; Scheurer, Maximilian; Scott, Mikael; Dreuw, Andreas; Norman, Patrick
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收藏Rearranging from 6-to 7-coordination initiates the catalytic activity: An EPR study on a Ru-bda water oxidation catalyst
Daniel, Quentin; Huang, Ping; Fan, Ting; Wang, Ying; Duan, Lele; Wang, Lei; Li, Fusheng; Rinkevicius, Zilvinas; Mamedov, Fikret; Ahlquist, Marten S. G.; Styring, Stenbjorn; Sun, Licheng
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