Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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1 |
Material Type: Livro
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Density Functional Theory: A Practical IntroductionSholl, David ; Steckel, Janice AHoboken: Wiley-Interscience 2009Texto completo disponível |
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2 |
Material Type: Livro
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Density Functional TheoryEberhard K. U. Dreizler, Reiner M. Gross Reiner M DreizlerSpringer US 1995Acesso online. A biblioteca também possui exemplares impressos. |
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3 |
Material Type: Artigo
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Modeling the α- and β-resorcinol phase boundary via combination of density functional theory and density functional tight-bindingCook, Cameron ; McKinley, Jessica L. ; Beran, Gregory J. O.The Journal of chemical physics, 2021-04, Vol.154 (13), p.134109-134109 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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4 |
Material Type: Artigo
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Density-functional tight binding-an approximate density-functional theory methodSeifert, Gotthard ; Joswig, Jan-OleWiley interdisciplinary reviews. Computational molecular science, 2012-05, Vol.2 (3), p.456-465 [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
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5 |
Material Type: Artigo
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LOBSTER: Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theoryNelson, Ryky ; Ertural, Christina ; George, Janine ; Deringer, Volker L. ; Hautier, Geoffroy ; Dronskowski, RichardJournal of computational chemistry, 2020-08, Vol.41 (21), p.1931-1940 [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
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6 |
Material Type: Artigo
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Improvement of functionals in density functional theory by the inverse Kohn-Sham method and density functional perturbation theoryNaito, Tomoya ; Ohashi, Daisuke ; Liang, HaozhaoJournal of physics. B, Atomic, molecular, and optical physics, 2019-11, Vol.52 (24), p.245003 [Periódico revisado por pares]IOP PublishingTexto completo disponível |
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7 |
Material Type: Livro
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Density Functional Theory: An Advanced CourseEngel, Eberhard ; Dreizler, Reiner M Dreizler, Reiner MBerlin, Heidelberg: Springer Nature 2011Texto completo disponível |
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8 |
Material Type: Artigo
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Density-functional theory vs density-functional fitsBecke, Axel D.The Journal of chemical physics, 2022-06, Vol.156 (21), p.214101-214101 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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9 |
Material Type: Artigo
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Machine Learning the Physical Nonlocal Exchange–Correlation Functional of Density-Functional TheorySchmidt, Jonathan ; Benavides-Riveros, Carlos L ; Marques, Miguel A. LThe journal of physical chemistry letters, 2019-10, Vol.10 (20), p.6425-6431 [Periódico revisado por pares]American Chemical SocietyTexto completo disponível |
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10 |
Material Type: Artigo
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Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interactionSilva-Junior, Mario R ; Schreiber, Marko ; Sauer, Stephan P. A ; Thiel, WalterThe Journal of chemical physics, 2008-09, Vol.129 (10), p.104103-104103-14 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |