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| Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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| 1 |
Material Type: Artigo
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Less is more: Sampling chemical space with active learningSmith, Justin S. ; Nebgen, Ben ; Lubbers, Nicholas ; Isayev, Olexandr ; Roitberg, Adrian E.The Journal of chemical physics, 2018-06, Vol.148 (24), p.241733-241733 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
| 2 |
Material Type: Artigo
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Perspective: Fifty years of density-functional theory in chemical physicsBecke, Axel DThe Journal of chemical physics, 2014-05, Vol.140 (18), p.18A301-18A301 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
| 3 |
Material Type: Artigo
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Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistrySundararaman, Ravishankar ; Goddard, William A. ; Arias, Tomas A.The Journal of chemical physics, 2017-03, Vol.146 (11), p.114104-114104 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
| 4 |
Material Type: Artigo
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The ab-initio density matrix renormalization group in practiceOlivares-Amaya, Roberto ; Hu, Weifeng ; Nakatani, Naoki ; Sharma, Sandeep ; Yang, Jun ; Chan, Garnet Kin-LicThe Journal of chemical physics, 2015-01, Vol.142 (3), p.034102-034102 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
| 5 |
Material Type: Artigo
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Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculationsVogiatzis, Konstantinos D. ; Ma, Dongxia ; Olsen, Jeppe ; Gagliardi, Laura ; de Jong, Wibe A.The Journal of chemical physics, 2017-11, Vol.147 (18), p.184111-184111 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
| 6 |
Material Type: Artigo
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Consistent structures and interactions by density functional theory with small atomic orbital basis setsGrimme, Stefan ; Brandenburg, Jan Gerit ; Bannwarth, Christoph ; Hansen, AndreasThe Journal of chemical physics, 2015-08, Vol.143 (5), p.054107-054107 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
| 7 |
Material Type: Artigo
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Overhauser effects in insulating solidsCan, T V ; Caporini, M A ; Mentink-Vigier, F ; Corzilius, B ; Walish, J J ; Rosay, M ; Maas, W E ; Baldus, M ; Vega, S ; Swager, T M ; Griffin, R GThe Journal of chemical physics, 2014-08, Vol.141 (6), p.064202-064202 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
| 8 |
Material Type: Artigo
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Understanding size dependence of phase stability and band gap in CsPbI3 perovskite nanocrystalsYang, Ruo Xi ; Tan, Liang Z.The Journal of chemical physics, 2020-01, Vol.152 (3), p.034702-034702 [Periódico revisado por pares]Melville: American Institute of PhysicsTexto completo disponível |
| 9 |
Material Type: Artigo
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Non-adiabatic dynamics of molecules in optical cavitiesKowalewski, Markus ; Bennett, Kochise ; Mukamel, ShaulThe Journal of chemical physics, 2016-02, Vol.144 (5), p.054309-054309 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
| 10 |
Material Type: Artigo
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Hierarchical visualization of materials space with graph convolutional neural networksXie, Tian ; Grossman, Jeffrey C.The Journal of chemical physics, 2018-11, Vol.149 (17), p.174111-174111 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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