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1. Density functional theory
: a practical introduction
by Sholl, David S and Steckel, Jan
2009, 1. Aufl., ISBN 9780470373170, xii, 238
Quantum chemistry | Density functionals | Mathematical physics | Condensed Matter | Physics | SCIENCE
Book
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2. Full Text ESTUDIO DE LA ESTRUCTURA DE CLUSTERS DE NEON DOPADOS CON ATOMOS DE LITIO FOTOEXCITADOS UTILIZANDO LA TEORIA DEL FUNCIONAL DE LA DENSIDAD
by Perez-Castillo, R and Uranga-Pina, L and Martinez-Mesa, A
Revista cubana de física, ISSN 0253-9268, 07/2017, Volume 34, Issue 1, p. 19
Molecular dynamics | Density functionals
Journal Article
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3. Full Text Improvement of functionals in density functional theory by the inverse Kohn-Sham method and density functional perturbation theory
by Naito, Tomoya and Ohashi, Daisuke and Liang, Haozhao
Journal of physics. B, Atomic, molecular, and optical physics, ISSN 0953-4075, 11/2019, Volume 52, Issue 24, p. 245003
inverse Kohn-Sham method | density functional perturbation theory | density functional theory | noble-gas atoms | Optics | Physical Sciences | Physics, Atomic, Molecular & Chemical | Physics | Science & Technology
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4. Full Text Density‐functional tight binding—an approximate density‐functional theory method
by Seifert, Gotthard and Joswig, Jan‐Ole
Wiley interdisciplinary reviews. Computational molecular science, ISSN 1759-0876, 05/2012, Volume 2, Issue 3, pp. 456 - 465
Physical Sciences | Chemistry | Life Sciences & Biomedicine | Chemistry, Multidisciplinary | Science & Technology | Mathematical & Computational Biology | Binding | Orbitals | Methodology | Matrix methods | Neutral atoms | Density | Electronic structure | Foundations | Mathematical analysis | Theories | Density functional theory | Interactions | Atomic structure
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5. Full Text The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
by Zhao, Yan and Zhao, Yan and Truhlar, Donald G and Truhlar, Donald G
Theoretical chemistry accounts, ISSN 1432-881X, 5/2008, Volume 120, Issue 1, pp. 215 - 241
Exchange | Theoretical and Computational Chemistry | Chemistry | Correlation | Physical Chemistry | Metals | Density functional theory | Inorganic Chemistry | Organic molecules | Organic Chemistry
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6. Full Text PROPIEDADES OPTICAS DE NANOTUBOS DE CARBURO DE SILICIO DEFECTUOSOS: ESTUDIO TEORICO
by Ghozlan, A.A and Talla, J.A
Revista cubana de física, ISSN 0253-9268, 07/2019, Volume 36, Issue 1, p. 27
Silicon carbide | Optical properties | Nanotubes | Density functionals | Silicon | Electric properties
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7. Materials modelling using density functional theory
: properties and predictions
by Giustino, Feliciano
2014, 1st ed., ISBN 0199662444, xiv, 286
Density functionals | Mathematical models | Materials
Book
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8. Full Text An improved and broadly accurate local approximation to the exchange-correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics
by Peverati, Roberto and Truhlar, Donald G
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 10/2012, Volume 14, Issue 38, pp. 13171 - 13174
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | General and physical chemistry | Exact sciences and technology | Exchange | Transition metals | Approximation | Ion exchangers | Mathematical analysis | Isomerization | Lattice parameters | Density
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9. Full Text Understanding the anchoring behavior of titanium carbide-based MXenes depending on the functional group in Li[sbnd]S batteries: A density functional theory study
by Sim, Eun Seob and Yi, Gyu Seong and Je, Minyeong and Lee, Youngbin and Chung, Yong-Chae
Journal of power sources, ISSN 0378-7753, 02/2017, Volume 342, pp. 64 - 69
C-based MXene | Density functional theory | Lithium-sulfur battery | Anchoring material | Shuttle effect | Physical Sciences | Chemistry | Materials Science | Technology | Materials Science, Multidisciplinary | Electrochemistry | Chemistry, Physical | Energy & Fuels | Science & Technology | Density functionals | Sulfur compounds | Batteries | Adsorption | Carbides
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10. Full Text Double‐hybrid density functionals
by Goerigk, Lars and Grimme, Stefan
Wiley interdisciplinary reviews. Computational molecular science, ISSN 1759-0876, 11/2014, Volume 4, Issue 6, pp. 576 - 600
Correlation | Hybrids | Electronic structure | Reviews | Response time | Theories | Density functional theory | Density
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