Gotowe bibliografie tematyczne / Electron density functionals

Gotowa bibliografia na temat „Electron density functionals”

Autor: Grafiati

Data publikacji: 4 czerwca 2021

Data aktualizacji: 19 lutego 2023

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Artykuły w czasopismach na temat "Electron density functionals"

DOBSON, J. F. "ELECTRON DENSITY FUNCTIONAL THEORY". International Journal of Modern Physics B 13, nr 05n06 (10.03.1999): 511–23. http://dx.doi.org/10.1142/s0217979299000412.

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A brief summary is given of electronic density functional theory, including recent developments: generalized gradient methods, hybrid functionals, time dependent density functionals and excited states, van der Waals energy functionals.

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Savin, Andreas, i Heinz-J�rgen Flad. "Density functionals for the Yukawa electron-electron interaction". International Journal of Quantum Chemistry 56, nr 4 (15.11.1995): 327–32. http://dx.doi.org/10.1002/qua.560560417.

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Reznik, I. M. "Explicit electron density functionals. Pseudowave approach". Journal of Structural Chemistry 30, nr 2 (1989): 169–72. http://dx.doi.org/10.1007/bf00761301.

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APARICIO, PABLO A., XAVIER LÓPEZ i JOSEP M. POBLET. "ABILITY OF DFT CALCULATIONS TO CORRECTLY DESCRIBE REDOX POTENTIALS AND ELECTRON (DE)LOCALIZATION IN POLYOXOMETALATES". Journal of Molecular and Engineering Materials 02, nr 01 (marzec 2014): 1440004. http://dx.doi.org/10.1142/s2251237314400048.

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Many interesting properties of polyoxometalates (POMs) are related to their ability to reversibly accept and release electrons. The correct computational description of metal electrons in POMs is central to fully understand the implications and mechanisms related to reduced structures. We performed DFT calculations on fully oxidized [ P 2 W 18 O 62]6- and α1/α2-[ P 2 MW 17 O 62]n-( M = V , Mo ) anions, and their one-electron reduced partners. Atomic spin populations of the reduced forms reveal that pure GGA functionals, which overdelocalize the electron density by nature, cannot correctly describe the extra electron especially when competition between the localized and delocalized situations is very close in energy, namely for α2-[ P 2 MoW 17 O 62]7-. On the other hand, hybrid functionals like B3LYP or M05 can localize the electron at the correct site. Within these "well-behaved" density functionals, only the B3LYP gives the correct ordering and relative reduction energies (REs) with respect to electrochemical measurements, although the absolute values are always less exothermic than expected. At present, this is the best density functional for computing redox properties of POMs.

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Lee, Donghyung, i Kieron Burke. "Finding electron affinities with approximate density functionals". Molecular Physics 108, nr 19-20 (30.09.2010): 2687–701. http://dx.doi.org/10.1080/00268976.2010.521776.

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Kohout, Miroslav. "Bonding indicators from electron pair density functionals". Faraday Discuss. 135 (2007): 43–54. http://dx.doi.org/10.1039/b605951c.

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Jin, Ye, Neil Qiang Su, Zehua Chen i Weitao Yang. "Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory". Faraday Discussions 224 (2020): 9–26. http://dx.doi.org/10.1039/d0fd00102c.

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We develop expressions for electron density defined through the linear response for general density functional approximations, demonstrating results for orbital functionals and for many-body perturbation theory, and explore the connections to developments in DFT.

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Su, Neil Qiang, Zhenyu Zhu i Xin Xu. "Doubly hybrid density functionals that correctly describe both density and energy for atoms". Proceedings of the National Academy of Sciences 115, nr 10 (14.02.2018): 2287–92. http://dx.doi.org/10.1073/pnas.1713047115.

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Recently, it was argued [Medvedev MG, et al. (2017) Science 355:49–52] that the development of density functional approximations (DFAs) is “straying from the path toward the exact functional.” The exact functional should yield both exact energy and density for a system of interest; nevertheless, they found that many heavily fitted functionals for molecular energies actually lead to poor electron densities of atoms. They also observed a trend that, for the nonempirical and few-parameter functionals, densities can be improved as one climbs up the first four rungs of the Jacob’s ladder of DFAs. The XYG3 type of doubly hybrid functionals (xDHs) represents a less-empirical and fewer-parameter functional on the top fifth rung, in which both the Hartree–Fock-like exchange and the second-order perturbative (MP2-like) correlation are hybridized with the low rung functionals. Here, we show that xDHs can well describe both density and energy for the same atomic set of Medvedev et al., showing that the latter trend can well be extended to the top fifth rung.

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Medvedev, Michael G., Ivan S. Bushmarinov, Jianwei Sun, John P. Perdew i Konstantin A. Lyssenko. "Density functional theory is straying from the path toward the exact functional". Science 355, nr 6320 (5.01.2017): 49–52. http://dx.doi.org/10.1126/science.aah5975.

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The theorems at the core of density functional theory (DFT) state that the energy of a many-electron system in its ground state is fully defined by its electron density distribution. This connection is made via the exact functional for the energy, which minimizes at the exact density. For years, DFT development focused on energies, implicitly assuming that functionals producing better energies become better approximations of the exact functional. We examined the other side of the coin: the energy-minimizing electron densities for atomic species, as produced by 128 historical and modern DFT functionals. We found that these densities became closer to the exact ones, reflecting theoretical advances, until the early 2000s, when this trend was reversed by unconstrained functionals sacrificing physical rigor for the flexibility of empirical fitting.

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Nagy, Szilvia, i J�nos Pipek. "Multiresolution analysis of density operators, electron density, and energy functionals". International Journal of Quantum Chemistry 84, nr 5 (2001): 523–29. http://dx.doi.org/10.1002/qua.1406.

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Rozprawy doktorskie na temat "Electron density functionals"

Lancaster, Kelly. "Intramolecular electron transfer in mixed-valence triarylamines". Diss., Atlanta, Ga. : Georgia Institute of Technology, 2009. http://hdl.handle.net/1853/31709.

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Thesis (Ph.D)--Chemistry and Biochemistry, Georgia Institute of Technology, 2010.
Committee Chair: Bredas, Jean-Luc; Committee Member: Kippelen, Bernard; Committee Member: Marder, Seth; Committee Member: Orlando, Thomas; Committee Member: Sherrill, David. Part of the SMARTech Electronic Thesis and Dissertation Collection.

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唐素明 i So-ming Glenna Tong. "Theoretical studies of transition metal containing diatomics and DNA electron transfer". Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2002. http://hub.hku.hk/bib/B31244828.

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Dinte, Bradley Paul, i n/a. "Novel Constraints in the Search for a Van Der Waals Energy Functional". Griffith University. School of Science, 2004. http://www4.gu.edu.au:8080/adt-root/public/adt-QGU20050825.154126.

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In modelling the energetics of molecules and solids, the need for practical electron density functionals that seamlessly include the van der Waals interaction is growing. Such functionals are still in their infancy, and there is yet much experimentation to be performed in the formulation and numerical testing of the requisite approximations. A ground-state density functional approach that uses the exact relations of the adiabatic connection formula and the fluctuation-dissipation theorem to obtain the xc energy from the density-density response function seems promising, though a direct local density approximation for the interacting susceptibility will fail to yield the vdW interaction. Significant nonlocality can be built into the interacting susceptibility by screening a 'bare' susceptibility, for which a carefully chosen constraint-obeying local approximation is sufficient to yield a non-trivial van der Waals energy [6]. The constraints of charge conservation, and no response to a constant potential, are guaranteed by expressing the bare susceptibility in terms of the double gradients of a nonlocal bare polarisability. for which it should be easier to make an approximation based on physical principles than it would be for the susceptibility. The 'no-flow' condition is also deemed important. In this work, a simple delta-function approximation for the nonlocal polarisability is fully constrained by a new version of a recently-discovered force theorem (sum rule), requiring the additional input of the independent-electron Kohn-Sham potential. This constrained polarisability cannot be used as input for the seamless vdW scheme, which requires a non-delta-function bare polarisability, and is instead applied to systems containing spherical fragments in a perturbative/asymptotic fashion for calculation of the widely-separated van der Waals interaction. The main thrust of this work is an investigation of the efficacy of the force theorem to constrain simple approximations for response quantities. Many recent perturbative vdW density functionals are based on response functions that are electron-hydrodynamical approximations to the response of the uniform electron gas. These schemes require their response functions to be 'cut off' at low density and high density-gradient, where the approximation overestimates the true response. The imposition of the cut-off is crucial to the success of such schemes. Here, we replace the cut-off with an exact theorem (the force theorem) which naturally 'ties down' the response, based on the potential- and density-functions of the system. This is the first time that the force theorem has been directly applied as a constraint upon a model response function (its original use, by Vignale and Kohn (7), was as an exact identity in time-dependent DFT). Also new in this work is the orbital-by-orbital Kohn-Sham version of the force theorem, and its proof (differing significantly from Vignale's original derivation (8) of the interacting theorem) by directly appealing to the Kohn-Sham orbitals makes its first appearance here. For quantum dots, our constrained response-approximation exactly recovers the net linear dipole response, due mainly to the force theorem's ideal applicability to harmonically confined systems. For angularly-averaged atoms, reasonable static dipole polarisabilities are obtained for the independent-electron Kohn-Sham (bare) case. The results are poor for the fully-interacting case, attributable to the local nature of the approximation. This lends weight to the assertion that it is better to approximate a bare quantity, then screen it, than it is to directly approximate a fully-interacting quantity. Dynamic net polarisabilities constrained by the force theorem are guaranteed to have the correct high-frequency asymptotic convergence to the free electron response. It is seen that the calculated dynamic polarisabilities for atoms are too small at intermediate frequencies, since the calculated vdW C6 coefficients (Hamaker constants) of atomic dimers are up to an order of magnitude too small, even without the use of a low-density cutoff. It is seen that our constrained local model response is non-analytic along the imaginary-frequency axis, and this is very detrimental to the C6 calculations, even though the integrated net polarisability is analytic. Improvement of the polarisability ansatz is indicated, perhaps to a non-deltafunction uniform-gas-based approximation. The use of pseudopotentials may improve the force theorem results, by softening the extreme nature of the bare Coulomb potential.

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Worsnop, S. Kent. "Novel tools for studying electron densities, investigation and design of exchange-correlation functionals for density functional theory". Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1999. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape7/PQDD_0016/NQ49300.pdf.

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Watrous, Mitchell James. "Finite temperature densities via the Green's-function method with application to electron screening in plasmas /". Thesis, Connect to this title online; UW restricted, 1997. http://hdl.handle.net/1773/9705.

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Braden, Dale Andrew. "Part 1--Elucidation of the structure and properties of 19-electron organometallic complexes using density functional theory ; Part 2--Solvent cage effects--identification of solvent and solute characteristics which influence the recombination efficiency of geminate radicals /". view abstract or download file of text, 2000. http://wwwlib.umi.com/cr/uoregon/fullcit?p9963443.

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Thesis (Ph. D.)--University of Oregon, 2000.
Typescript. Includes vita and abstract. Includes bibliographical references (leaves 159-176). Also available for download via the World Wide Web; free to University of Oregon users. Address:http://wwwlib.umi.com/cr/uoregon/fullcit?p9963443.

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Thulasi, Sunita. "Theory of the two-dimensional airy electron gas Hartee-Fock and density-functional studies /". Diss., Columbia, Mo. : University of Missouri-Columbia, 2006. http://hdl.handle.net/10355/4111.

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Thesis (Ph. D.)--University of Missouri-Columbia, 2006.
The entire dissertation/thesis text is included in the research.pdf file; the official abstract appears in the short.pdf file (which also appears in the research.pdf); a non-technical general description, or public abstract, appears in the public.pdf file. Title from title screen of research.pdf file viewed on (May 17, 2007) Vita. n following parenthesis in formula (LaTiO₃) should be subscript. Includes bibliographical references.

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D'Acchioli, Jason S. "On the nature of the electronics structure of metal-metal quadruply bonded complexes". Connect to resource, 2005. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1126621699.

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Thesis (Ph. D.)--Ohio State University, 2005.
Title from first page of PDF file. Document formatted into pages; contains xii, 286 p.; also includes graphics (some col.). Includes bibliographical references (p. 273-286). Available online via OhioLINK's ETD Center

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Brett, Constance M. "Investigation of the structure and bonding of metal complexes through the use of density functional theory". Connect to this title online, 2005. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1118688725.

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Thesis (Ph. D.)--Ohio State University, 2005.
Title from first page of PDF file. Document formatted into pages; contains xxxi, 309 p.; also includes graphics Includes bibliographical references. Available online via OhioLINK's ETD Center

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Dogbe, John Kofi. "Comparing cluster and slab model geometries from density functional theory calculations of si(100)-2x1 surfaces using low-energy electron diffraction". abstract and full text PDF (free order & download UNR users only), 2007. http://0-gateway.proquest.com.innopac.library.unr.edu/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqdiss&rft_dat=xri:pqdiss:3258835.

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Książki na temat "Electron density functionals"

March, Norman H. Electron density theory of atoms and molecules. London: Academic Press, 1992.

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Mezey, Paul G., i Beverly E. Robertson. Electron, spin and momentum densities and chemical reactivity. New York: Kluwer Academic Publishers, 2002.

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Kryachko, Eugene S. Energy density functional theory of many-electron systems. Dordrecht: Kluwer Academic, 1990.

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Chattaraj, Pratim Kumar. Chemical reactivity theory: A density functional view. Boca Raton: Taylor & Francis, 2009.

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Kryachko, Eugene S., i Eduardo V. Ludeña. Energy Density Functional Theory of Many-Electron Systems. Dordrecht: Springer Netherlands, 1990. http://dx.doi.org/10.1007/978-94-009-1970-9.

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Kryachko, Eugene S. Energy Density Functional Theory of Many-Electron Systems. Dordrecht: Springer Netherlands, 1990.

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K, Labanowski Jan, Andzelm J i Ohio Supercomputer Center Workshop on Theory and Applications of Density Functional Theory in Chemistry (1990 : Columbus, Ohio), red. Density functional methods in chemistry. New York: Springer-Verlag, 1991.

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Vincenzo, Barone, Bencini Alessandro 1951- i Fantucci Piercarlo, red. Recent advances in density functional methods. River Edge, N.J: World Scientific, 2002.

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Gidopoulos, N. I. The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State. Dordrecht: Springer Netherlands, 2003.

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Labanowski, Jan K. Density Functional Methods in Chemistry. New York, NY: Springer New York, 1991.

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Części książek na temat "Electron density functionals"

Avery, John, i Peter Sommer-Larsen. "Measured Electron Densities and Band Structure Calculations". W Density Matrices and Density Functionals, 693–705. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3855-7_38.

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Hunter, Geoffrey. "The Exact Schrödinger Equation for the Electron Density". W Density Matrices and Density Functionals, 583–96. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3855-7_31.

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Zeng, Z. H., C. C. Sun i A. J. Coleman. "Building Up N-Electron States with Symplectic Symmetry". W Density Matrices and Density Functionals, 141–65. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3855-7_8.

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Ludeña, Eduardo V. "Variational Principle with Built-In Pure State N-Representability Conditions. The N-Electron Case". W Density Matrices and Density Functionals, 289–304. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3855-7_15.

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March, N. H., i R. Pucci. "Asymptotic Results for Density Matrices and Electron Density in Atoms and Nearly Spherical Molecules". W Density Matrices and Density Functionals, 613–27. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3855-7_33.

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Tschinke, Vincenzo, i Tom Ziegler. "An Evaluation of Local Electron Correlation Corrections and Non-Local Exchange Corrections to the Hartree-Fock-Slater Method from Calculations on Bond Energies and Electronic Spectra of Molecular Systems". W Density Matrices and Density Functionals, 467–77. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3855-7_24.

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Bach, Volker. "Mathematical Aspects of Density Functionals and Density Matrix Functionals in Quantum Chemistry". W Many-Electron Approaches in Physics, Chemistry and Mathematics, 219–34. Cham: Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-06379-9_12.

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Gross, E. K. U., T. Kreibich, M. Lein i M. Petersilka. "Orbital Functionals in Static and Time-Dependent Density Functional Theory". W Electron Correlations and Materials Properties, 393–427. Boston, MA: Springer US, 1999. http://dx.doi.org/10.1007/978-1-4615-4715-0_24.

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Chakraborty, D., R. Cuevas-Saavedra i P. W. Ayers. "Kinetic Energy Density Functionals from Models for the One-Electron Reduced Density Matrix". W Many-body Approaches at Different Scales, 199–208. Cham: Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-72374-7_17.

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Karasiev, Valentin V., Debajit Chakraborty i S. B. Trickey. "Progress on New Approaches to Old Ideas: Orbital-Free Density Functionals". W Many-Electron Approaches in Physics, Chemistry and Mathematics, 113–34. Cham: Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-06379-9_6.

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Streszczenia konferencji na temat "Electron density functionals"

March, N. H. "Electron confinement: Models of kinetic and exchange energy functionals". W Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390179.

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THAKKAR, AJIT J. "DENSITY FUNCTIONALS FOR MOMENTS OF THE ELECTRON MOMENTUM DISTRIBUTION". W Proceedings of the International Conference (ICCMSE 2003). WORLD SCIENTIFIC, 2003. http://dx.doi.org/10.1142/9789812704658_0136.

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Marković, Svetlana, i Jelena Tošović. "CHLOROGENIC ACID – APPLICATION OF CONTEMPORARY DENSITY FUNCTIONALS TO A SINGLE MOLECULE". W 1st INTERNATIONAL Conference on Chemo and BioInformatics. Institute for Information Technologies, University of Kragujevac,, 2021. http://dx.doi.org/10.46793/iccbi21.081m.

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Although chlorogenic acid (5-O-caffeoylquinic acid, 5CQA) is a dietary phenol known for its pharmacological and nutritional properties, its structural features and mechanisms of oxidative action have not been completely elucidated. Clarification of the 5CQA structure was conducted by comparing the experimental and simulated IR, Raman, 1H-NMR, 13C-NMR, and UV spectra. For this purpose, a comprehensive conformational analysis of 5CQA was performed to reveal its most stable conformations in the gas-state and solution. Excellent agreement between all experimental and simulated spectra indicates correct arrangement of the atoms in the 5CQA molecule. In addition, the most stable conformation in solution coincides with that predicted with sophisticated NMR experiments. The quantum mechanics–based test for overall free-radical scavenging activity was applied for the investigation of antioxidative capacity of 5CQA relative to trolox (6-hydroxy-2,5,7,8- tetramethylchroman-2-carboxylic acid, Tx) as a reference compound. Hydrogen atom transfer (HAT), radical adduct formation (RAF), sequential proton loss electron transfer (SPLET), and single electron transfer – proton transfer (SET-PT) reactions of 5CQA and Tx with HO· and CH3OO· radicals were examined in benzene, pentyl ethanoate, and basic aqueous solutions. In non-polar solvents 5CQA reacts with HO· via HAT and RAF mechanisms, whereas HAT is the only reaction pathway with CH3OO·. At physiological conditions 5CQA exists in the form of monoanion and dianion. Both anionic forms undergo only HAT mechanism with CH3OO·. With HO·, the anions conform to the HAT, RAF, SPLET, and SET-PT mechanisms. Because all reactions of dianion are diffusion controlled, its contribution to scavenging HO· is comparable to that of more abundant monoanion. The calculated rate constant for overall reaction of 5CQA with HO· is in perfect agreement with the corresponding experimental value. The order of reactivity toward selected free radicals is the same in nonpolar and polar solutions: in comparison to Tx, 5CQA is more reactive toward HO·, but less reactive toward CH3OO·. Very good agreement between the experimental and calculated results confirms the ability of contemporary density functionals to quantify subtle physico-chemical interactions.

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Gao, Feng, Jianmin Qu i Matthew Yao. "Conducting Properties of a Contact Between Open-End Carbon Nanotube and Various Electrodes". W ASME 2009 International Mechanical Engineering Congress and Exposition. ASMEDC, 2009. http://dx.doi.org/10.1115/imece2009-11117.

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The carbon nanotube (CNT) is becoming a promising candidate as electrical interconnects in nanoscale electronics. This paper reports the electronic structure and the electrical conducting properties at the interface between an open-end single wall CNT (SWCNT) and various metal electrodes, such as Al, Au, Cu, and Pd. A simulation cell consisting of an SWCNT with each end connected to the metal electrode was constructed. A voltage bias is prescribed between the left- and right-electrodes to compute the electronic conductance. Due to the electronic structure, the electron density and local density of states (LDOS) are calculated to reveal the interaction behavior at the interfaces. The first-principle quantum mechanical density functional and non-equilibrium Green’s function (NEGF) approaches are adopted to compute the transport coefficient. After that, the voltage-current relation is calculated using the Landauer-Buttiker formalism. The results show that electrons are conducted through the electrode/CNT/electrode two-probe system. The contact electronic resistance is calculated by averaging the values in the low voltage bias regime (0.0–0.1 V), in which the voltage–current relationship is found to be linear. And the electrical contact conductance of electrode/CNT/electrode system show the electrode-type dependent, however, the amplitude for different electrodes is of the same order.

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Devreese, J. T. "Many interacting electrons in a quantum dot". W Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390182.

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Louie, Steven G. "Ab initio study of optical excitations: Role of electron-hole interaction". W Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390185.

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He, Yi, i Taofang Zeng. "Modeling Optical Properties of Small Metallic Nanoparticles Based on Density Functional Theory". W ASME/JSME 2007 Thermal Engineering Heat Transfer Summer Conference collocated with the ASME 2007 InterPACK Conference. ASMEDC, 2007. http://dx.doi.org/10.1115/ht2007-32843.

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Optical properties of silver nanoparticles with different diameters are investigated based on the electronic structures of component silver atoms. Within the frame of tight binding method, the local density of states of each silver atom is obtained through a recursive approach that extracts the required information directly from the Hamilton matrix. Then the interaction between the electric field of incident light and electrons in the nanoparticles is simulated to characterize their optical features and the size effects were interpreted according the results.

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Bachelet, Giovanni B. "Model static structure factors and pair-correlation functions for the unpolarized homogeneous electron gas". W Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390176.

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Krieger, Joseph B. "Construction and application of an accurate self-interaction-corrected correlation energy functional based on an electron gas with a gap". W Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390178.

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Kumar, S. "Theoretical Investigation of Ballistic Electron Transport in Au and Ag Nanoribbons". W Functional Materials and Applied Physics. Materials Research Forum LLC, 2022. http://dx.doi.org/10.21741/9781644901878-5.

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Abstract. We have systematically investigated the ballistic electron transport in gold and silver nanoribbons using first principle methods. The electronic structure calculation is carried out using the “density functional theory” (DFT) within the “SIESTA” code. While the electronic transport is studied using the “non-equilibrium Green’s function” (NEGF) method combined with the “Landauer-Buttiker” (LB) approach. We have explored the transport along both the armchair (AC) and zigzag (ZZ) directions. Interestingly, both elements turn semiconducting in the AC-configuration, and their band gap oscillates with increasing width of the nanoribbon. On the other hand, nanoribbons retain metallic character in the ZZ-configuration, with a quantized electrical conductance 4G0 for sufficiently small width and temperatures as high as nearly 200 K; G0=2e2/h, is the elementary quanta of electrical conductance. At zero bias, electronic thermal conductance in each system increases non-linearly with temperature. More is the width of nanoribbons, more is the electronic contribution to heat transport. Further, to assess the utility of nanoribbons in thermoelectric devices, we have calculated the room-temperature Seebeck coefficient S. It is found to evince an oscillatory structure as a function of electrochemical potential μ of electrodes, with pronounced peaks (nearly -118 μV/K in the narrowest gold nanoribbon considered) in the AC-configuration. The maximum S achieved is seen to be comparable to the atomic chains of these elements in linear, ladder and zigzag topologies, suggesting practical importance of nanoribbons as thermoelectric sensors in nanoelectronic devices.

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Raporty organizacyjne na temat "Electron density functionals"

Ringnalda, Murco N. Novel Electron Correlation Methods: Multiconfigurational Density Functional Theory. Fort Belvoir, VA: Defense Technical Information Center, kwiecień 1997. http://dx.doi.org/10.21236/ada329569.

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Schutt, Timothy C., i Manoj K. Shukla. Computational Investigation on Interactions Between Some Munitions Compounds and Humic Substances. Engineer Research and Development Center (U.S.), luty 2021. http://dx.doi.org/10.21079/11681/39703.

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Humic acid substances (HAs) in natural soil and sediment environments effect the retention and degradation of insensitive munitions compounds and legacy high explosives (MCs): DNAN, DNi- NH4+, nMNA, NQ, NTO (neutral and anionic forms), TNT, and RDX.A humic acid model compound has been considered using molecular dynamics, thermodynamic integration, and density functional theory to characterize the munition binding ability, ionization potential, and electron affinity compared to that in the water solution. Humic acids bind most compounds and act as both a sink and source for electrons. Ionization potentials suggest HAs are more susceptible to oxidation than the MCs studied. The electron affinity of HAs are very conformation-dependent and spans the same range as the munition compounds. When HAs and MCs are complexed the HAs tend to radicalize first thus buffering MCs against reductive as well as oxidative attacks.

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Maitra, Neepa T. Electron-Ion Dynamics with Time-Dependent Density Functional Theory: Towards Predictive Solar Cell Modeling. Office of Scientific and Technical Information (OSTI), lipiec 2016. http://dx.doi.org/10.2172/1467834.

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Maitra, Neepa. Electron-Ion Dynamics with Time-Dependent Density Functional Theory: Towards Predictive Solar Cell Modeling: Final Technical Report. Office of Scientific and Technical Information (OSTI), lipiec 2016. http://dx.doi.org/10.2172/1262274.

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Weinlandt, Thomas, Dan Kaplan i Venkataraman Swaminathan. A Method to Formulate the Unit Cell for Density Functional Theory (DFT) Calculations of the Electronic Band Structure of Heterostructures of Two-dimensional Nanosheets. Fort Belvoir, VA: Defense Technical Information Center, kwiecień 2015. http://dx.doi.org/10.21236/ada623945.

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Yao, Yongxin. Thermodynamic prediction of glass formation tendency, cluster-in-jellium model for metallic glasses, ab initio tight-binding calculations, and new density functional theory development for systems with strong electron correlation. Office of Scientific and Technical Information (OSTI), styczeń 2009. http://dx.doi.org/10.2172/972073.

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