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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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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 |
| 2 |
Material Type: Artigo
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Superior mechanical flexibility of phosphorene and few-layer black phosphorusWei, Qun ; Peng, XihongApplied physics letters, 2014-06, Vol.104 (25) [Periódico revisado por pares]Melville: American Institute of PhysicsTexto completo disponível |
| 3 |
Material Type: Artigo
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Long-range correlation energy calculated from coupled atomic response functionsAmbrosetti, Alberto ; Reilly, Anthony M ; DiStasio, Jr, Robert A ; Tkatchenko, AlexandreThe Journal of chemical physics, 2014-05, Vol.140 (18), p.18A508-18A508 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
| 4 |
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 |
| 5 |
Material Type: Artigo
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Communication: self-interaction correction with unitary invariance in density functional theoryPederson, Mark R ; Ruzsinszky, Adrienn ; Perdew, John PThe Journal of chemical physics, 2014-03, Vol.140 (12), p.121103-121103 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
| 6 |
Material Type: Artigo
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Density Functionals with Broad Applicability in ChemistryZhao, Yan ; Truhlar, Donald GAccounts of chemical research, 2008-02, Vol.41 (2), p.157-167 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
| 7 |
Material Type: Artigo
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Density functional theory in surface chemistry and catalysisNørskov, Jens K. ; Abild-Pedersen, Frank ; Stud, Felix ; Bligaard, Thomas ; Campbell, Charles T.Proceedings of the National Academy of Sciences - PNAS, 2011-01, Vol.108 (3), p.937-943 [Periódico revisado por pares]United States: National Academy of SciencesTexto completo disponível |
| 8 |
Material Type: Artigo
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Microscopic properties of lithium, sodium, and magnesium battery anode materials related to possible dendrite growthJäckle, Markus ; Groß, AxelThe Journal of chemical physics, 2014-11, Vol.141 (17), p.174710-174710 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
| 9 |
Material Type: Artigo
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Design of highly stable thermally activated delayed fluorescence emitters via the overlap degree of HOMO-LUMO distributionsGao, Ying ; Sun, Chenglin ; Su, TanJournal of molecular structure, 2023-01, Vol.1272, p.134213, Article 134213 [Periódico revisado por pares]Texto completo disponível |
| 10 |
Material Type: Artigo
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Improved initial guess for minimum energy path calculationsSmidstrup, Søren ; Pedersen, Andreas ; Stokbro, Kurt ; Jónsson, HannesThe Journal of chemical physics, 2014-06, Vol.140 (21), p.214106-214106 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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