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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.
Pełny tekst źródłaSavin, 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.
Pełny tekst źródłaReznik, 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.
Pełny tekst źródłaAPARICIO, 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.
Pełny tekst źródłaLee, 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.
Pełny tekst źródłaKohout, Miroslav. "Bonding indicators from electron pair density functionals". Faraday Discuss. 135 (2007): 43–54. http://dx.doi.org/10.1039/b605951c.
Pełny tekst źródłaJin, 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.
Pełny tekst źródłaSu, 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.
Pełny tekst źródłaMedvedev, 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.
Pełny tekst źródłaNagy, 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.
Pełny tekst źródłaRozprawy 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.
Pełny tekst źródłaCommittee 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.
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.
Pełny tekst źródłaDinte, 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.
Pełny tekst źródłaWorsnop, 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.
Pełny tekst źródłaWatrous, 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.
Pełny tekst źródłaBraden, 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.
Pełny tekst źródłaTypescript. 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.
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.
Pełny tekst źródłaThe 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.
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.
Pełny tekst źródłaTitle 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
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.
Pełny tekst źródłaTitle 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
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.
Pełny tekst źródłaKsiążki na temat "Electron density functionals"
March, Norman H. Electron density theory of atoms and molecules. London: Academic Press, 1992.
Znajdź pełny tekst źródłaMezey, Paul G., i Beverly E. Robertson. Electron, spin and momentum densities and chemical reactivity. New York: Kluwer Academic Publishers, 2002.
Znajdź pełny tekst źródłaKryachko, Eugene S. Energy density functional theory of many-electron systems. Dordrecht: Kluwer Academic, 1990.
Znajdź pełny tekst źródłaChattaraj, Pratim Kumar. Chemical reactivity theory: A density functional view. Boca Raton: Taylor & Francis, 2009.
Znajdź pełny tekst źródłaKryachko, 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.
Pełny tekst źródłaKryachko, Eugene S. Energy Density Functional Theory of Many-Electron Systems. Dordrecht: Springer Netherlands, 1990.
Znajdź pełny tekst źródłaK, 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.
Znajdź pełny tekst źródłaVincenzo, Barone, Bencini Alessandro 1951- i Fantucci Piercarlo, red. Recent advances in density functional methods. River Edge, N.J: World Scientific, 2002.
Znajdź pełny tekst źródłaGidopoulos, N. I. The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State. Dordrecht: Springer Netherlands, 2003.
Znajdź pełny tekst źródłaLabanowski, Jan K. Density Functional Methods in Chemistry. New York, NY: Springer New York, 1991.
Znajdź pełny tekst źródłaCzęści 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.
Pełny tekst źródłaHunter, 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.
Pełny tekst źródłaZeng, 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.
Pełny tekst źródłaLudeña, 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.
Pełny tekst źródłaMarch, 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.
Pełny tekst źródłaTschinke, 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.
Pełny tekst źródłaBach, 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.
Pełny tekst źródłaGross, 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.
Pełny tekst źródłaChakraborty, 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.
Pełny tekst źródłaKarasiev, 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.
Pełny tekst źródłaStreszczenia 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.
Pełny tekst źródłaTHAKKAR, 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.
Pełny tekst źródłaMarković, 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.
Pełny tekst źródłaGao, 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.
Pełny tekst źródłaDevreese, 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.
Pełny tekst źródłaLouie, 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.
Pełny tekst źródłaHe, 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.
Pełny tekst źródłaBachelet, 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.
Pełny tekst źródłaKrieger, 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.
Pełny tekst źródłaKumar, 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.
Pełny tekst źródłaRaporty 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.
Pełny tekst źródłaSchutt, 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.
Pełny tekst źródłaMaitra, 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.
Pełny tekst źródłaMaitra, 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.
Pełny tekst źródłaWeinlandt, 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.
Pełny tekst źródłaYao, 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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