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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 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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3. 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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4. 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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5. 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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6. 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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7. 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 | Ti | 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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8. Full Text Influence of the Delocalization Error and Applicability of Optimal Functional Tuning in Density Functional Calculations of Nonlinear Optical Properties of Organic Donor–Acceptor Chromophores
by Sun, Haitao and Autschbach, Jochen
Chemphyschem, ISSN 1439-4235, 08/2013, Volume 14, Issue 11, pp. 2450 - 2461
donor–acceptor systems | chromophores | density functional calculations | nonlinear optics | charge transfer | Chromophores | Density functional calculations | Donor-acceptor systems | Charge transfer | Nonlinear optics | Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Density-functional theory | Fundamental areas of phenomenology (including applications) | Properties of molecules and molecular ions | Optical susceptibility, hyperpolarizability | Exact sciences and technology | Optics | Molecular properties and interactions with photons | Atomic and molecular physics | Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) | Electronic structure of atoms, molecules and their ions: theory | Electric and magnetic moments (and derivatives), polarizability and magnetic susceptibility | Ab initio calculations | Specific gravity | Ionization | Optical properties | Analysis
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9. Full Text Understanding machine‐learned density functionals
by Li, Li and Snyder, John C and Pelaschier, Isabelle M and Huang, Jessica and Niranjan, Uma‐Naresh and Duncan, Paul and Rupp, Matthias and Müller, Klaus‐Robert and Burke, Kieron
International journal of quantum chemistry, ISSN 0020-7608, 06/2016, Volume 116, Issue 11, pp. 819 - 833
kinetic energy functional | self‐consistent calculation | machine learning | density functional theory | orbital free | self-consistent calculation | Mathematics, Interdisciplinary Applications | Quantum Science & Technology | Physical Sciences | Chemistry | Mathematics | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Density functionals | Algorithms | Machine learning | Force and energy
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