Artículos de revistas sobre el tema "Electron density functionals"
Crea una cita precisa en los estilos APA, MLA, Chicago, Harvard y otros
Consulte los 50 mejores artículos de revistas para su investigación sobre el tema "Electron density functionals".
Junto a cada fuente en la lista de referencias hay un botón "Agregar a la bibliografía". Pulsa este botón, y generaremos automáticamente la referencia bibliográfica para la obra elegida en el estilo de cita que necesites: APA, MLA, Harvard, Vancouver, Chicago, etc.
También puede descargar el texto completo de la publicación académica en formato pdf y leer en línea su resumen siempre que esté disponible en los metadatos.
Explore artículos de revistas sobre una amplia variedad de disciplinas y organice su bibliografía correctamente.
DOBSON, J. F. "ELECTRON DENSITY FUNCTIONAL THEORY". International Journal of Modern Physics B 13, n.º 05n06 (10 de marzo de 1999): 511–23. http://dx.doi.org/10.1142/s0217979299000412.
Texto completoSavin, Andreas y Heinz-J�rgen Flad. "Density functionals for the Yukawa electron-electron interaction". International Journal of Quantum Chemistry 56, n.º 4 (15 de noviembre de 1995): 327–32. http://dx.doi.org/10.1002/qua.560560417.
Texto completoReznik, I. M. "Explicit electron density functionals. Pseudowave approach". Journal of Structural Chemistry 30, n.º 2 (1989): 169–72. http://dx.doi.org/10.1007/bf00761301.
Texto completoAPARICIO, PABLO A., XAVIER LÓPEZ y 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, n.º 01 (marzo de 2014): 1440004. http://dx.doi.org/10.1142/s2251237314400048.
Texto completoLee, Donghyung y Kieron Burke. "Finding electron affinities with approximate density functionals". Molecular Physics 108, n.º 19-20 (30 de septiembre de 2010): 2687–701. http://dx.doi.org/10.1080/00268976.2010.521776.
Texto completoKohout, Miroslav. "Bonding indicators from electron pair density functionals". Faraday Discuss. 135 (2007): 43–54. http://dx.doi.org/10.1039/b605951c.
Texto completoJin, Ye, Neil Qiang Su, Zehua Chen y 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.
Texto completoSu, Neil Qiang, Zhenyu Zhu y Xin Xu. "Doubly hybrid density functionals that correctly describe both density and energy for atoms". Proceedings of the National Academy of Sciences 115, n.º 10 (14 de febrero de 2018): 2287–92. http://dx.doi.org/10.1073/pnas.1713047115.
Texto completoMedvedev, Michael G., Ivan S. Bushmarinov, Jianwei Sun, John P. Perdew y Konstantin A. Lyssenko. "Density functional theory is straying from the path toward the exact functional". Science 355, n.º 6320 (5 de enero de 2017): 49–52. http://dx.doi.org/10.1126/science.aah5975.
Texto completoNagy, Szilvia y J�nos Pipek. "Multiresolution analysis of density operators, electron density, and energy functionals". International Journal of Quantum Chemistry 84, n.º 5 (2001): 523–29. http://dx.doi.org/10.1002/qua.1406.
Texto completoYou, Zhi-Qiang, Yi-Chen Hung y Chao-Ping Hsu. "Calculating Electron-Transfer Coupling with Density Functional Theory: The Long-Range-Corrected Density Functionals". Journal of Physical Chemistry B 119, n.º 24 (29 de enero de 2015): 7480–90. http://dx.doi.org/10.1021/jp511216c.
Texto completoHung, Linda, Chen Huang y Emily A. Carter. "Preconditioners and Electron Density Optimization in Orbital-Free Density Functional Theory". Communications in Computational Physics 12, n.º 1 (julio de 2012): 135–61. http://dx.doi.org/10.4208/cicp.190111.090911a.
Texto completoChattaraj, Pratim K. y Ajit J. Thakkar. "Conceptual aspects of electron densities and density functionals". Journal of Molecular Structure: THEOCHEM 943, n.º 1-3 (marzo de 2010): 1. http://dx.doi.org/10.1016/j.theochem.2010.01.025.
Texto completoSharma, Prachi, Jie J. Bao, Donald G. Truhlar y Laura Gagliardi. "Multiconfiguration Pair-Density Functional Theory". Annual Review of Physical Chemistry 72, n.º 1 (20 de abril de 2021): 541–64. http://dx.doi.org/10.1146/annurev-physchem-090419-043839.
Texto completoKirkpatrick, James, Brendan McMorrow, David H. P. Turban, Alexander L. Gaunt, James S. Spencer, Alexander G. D. G. Matthews, Annette Obika et al. "Pushing the frontiers of density functionals by solving the fractional electron problem". Science 374, n.º 6573 (10 de diciembre de 2021): 1385–89. http://dx.doi.org/10.1126/science.abj6511.
Texto completoJanesko, Benjamin G. "Unification of Perdew–Zunger self-interaction correction, DFT+U, and Rung 3.5 density functionals". Journal of Chemical Physics 157, n.º 15 (21 de octubre de 2022): 151101. http://dx.doi.org/10.1063/5.0109338.
Texto completoCioslowski, Jerzy. "Density-driven self-consistent-field method: Density functionals for electron correlation energy". Physical Review A 41, n.º 7 (1 de abril de 1990): 3458–59. http://dx.doi.org/10.1103/physreva.41.3458.
Texto completoSARDROODI, JABER JAHANBIN, ALIREZA RASTKAR, NEGAR RAD YOUSEFNIA y JAFAR AZAMAT. "COMPARATIVE INVESTIGATION OF THE EFFECT OF TYPE OF DENSITY FUNCTIONAL IN THE DETERMINATION OF GEOMETRICAL PARAMETERS IN A Cu COMPLEX". Journal of Theoretical and Computational Chemistry 12, n.º 07 (noviembre de 2013): 1350066. http://dx.doi.org/10.1142/s0219633613500661.
Texto completoMori-Sánchez, Paula, Aron J. Cohen y Weitao Yang. "Many-electron self-interaction error in approximate density functionals". Journal of Chemical Physics 125, n.º 20 (28 de noviembre de 2006): 201102. http://dx.doi.org/10.1063/1.2403848.
Texto completoJankowski, Karol, Ireneusz Grabowski, Krzysztof Nowakowski y Jan Wasilewski. "Ab initio Correlation Effects in Density Functional Theories: An Electron-Distribution-Based Study for Neon". Collection of Czechoslovak Chemical Communications 70, n.º 8 (2005): 1157–76. http://dx.doi.org/10.1135/cccc20051157.
Texto completoPustuła, Katarzyna y Marcin Makowski. "Assessing accuracy of exchange-correlation functionals for electron affinities". Journal of Theoretical and Computational Chemistry 16, n.º 06 (31 de agosto de 2017): 1750052. http://dx.doi.org/10.1142/s0219633617500523.
Texto completoUllrich, CA y EKU Gross. "Density Functional Theory of Normal and Superconducting Electron Liquids: Explicit Functionals via the Gradient Expansion". Australian Journal of Physics 49, n.º 1 (1996): 103. http://dx.doi.org/10.1071/ph960103.
Texto completoBrütting, Moritz, Hilke Bahmann y Stephan Kümmel. "Hybrid functionals with local range separation: Accurate atomization energies and reaction barrier heights". Journal of Chemical Physics 156, n.º 10 (14 de marzo de 2022): 104109. http://dx.doi.org/10.1063/5.0082957.
Texto completoDomagała, Małgorzata, Mirosław Jabłoński, Alina T. Dubis, Manfred Zabel, Arno Pfitzner y Marcin Palusiak. "Testing of Exchange-Correlation Functionals of DFT for a Reliable Description of the Electron Density Distribution in Organic Molecules". International Journal of Molecular Sciences 23, n.º 23 (25 de noviembre de 2022): 14719. http://dx.doi.org/10.3390/ijms232314719.
Texto completoZHONG, AIGUO y SHUBIN LIU. "VALIDITY AND INTERPRETATION OF HUND'S MULTIPLICITY RULE FOR MOLECULES: A DENSITY FUNCTIONAL STUDY". Journal of Theoretical and Computational Chemistry 04, n.º 03 (septiembre de 2005): 833–47. http://dx.doi.org/10.1142/s0219633605001878.
Texto completoNESBET, ROBERT K. "BEYOND DENSITY FUNCTIONAL THEORY: THE DOMESTICATION OF NONLOCAL POTENTIALS". Modern Physics Letters B 18, n.º 02n03 (10 de febrero de 2004): 73–82. http://dx.doi.org/10.1142/s021798490400669x.
Texto completoHagiwara, Satoshi, Yasumitsu Suzuki y Kazuyuki Watanabe. "First-Principles Study on Positron States at Li-Adsorbed Al(100) Surfaces: Effect of Electron-Positron Correlation". Defect and Diffusion Forum 373 (marzo de 2017): 46–49. http://dx.doi.org/10.4028/www.scientific.net/ddf.373.46.
Texto completoCioslowski, Jerzy y Asiri Nanayakkara. "Electron correlation contributions to one‐electron properties from functionals of the Hartree–Fock electron density". Journal of Chemical Physics 99, n.º 7 (octubre de 1993): 5163–66. http://dx.doi.org/10.1063/1.466017.
Texto completoFabiano, Eduardo, Fulvio Sarcinella, Lucian Constantin y Fabio Della Sala. "Kinetic Energy Density Functionals Based on a Generalized Screened Coulomb Potential: Linear Response and Future Perspectives". Computation 10, n.º 2 (15 de febrero de 2022): 30. http://dx.doi.org/10.3390/computation10020030.
Texto completoSu, Neil Qiang, Chen Li y Weitao Yang. "Describing strong correlation with fractional-spin correction in density functional theory". Proceedings of the National Academy of Sciences 115, n.º 39 (10 de septiembre de 2018): 9678–83. http://dx.doi.org/10.1073/pnas.1807095115.
Texto completoAyers, Paul W. "Generalized density functional theories using the k-electron densities: Development of kinetic energy functionals". Journal of Mathematical Physics 46, n.º 6 (junio de 2005): 062107. http://dx.doi.org/10.1063/1.1922071.
Texto completoNaito, Tomoya, Ryosuke Akashi, Gianluca Colò, Haozhao Liang y Xavier Roca-Maza. "Coulomb Energy Density Functionals for Nuclear Systems: Recent Studies of Coulomb Exchange and Correlation Functionals". EPJ Web of Conferences 223 (2019): 01044. http://dx.doi.org/10.1051/epjconf/201922301044.
Texto completoTao, Jianmin, Lin-Hui Ye y Yuhua Duan. "Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density". Journal of Physics B: Atomic, Molecular and Optical Physics 50, n.º 24 (20 de noviembre de 2017): 245004. http://dx.doi.org/10.1088/1361-6455/aa95b1.
Texto completoCioslowski, Jerzy y Roberto Lopez-Boada. "Approximate one-electron density matrix functionals for the electron–electron repulsion energy from the hypervirial theorem". Journal of Chemical Physics 109, n.º 11 (15 de septiembre de 1998): 4156–63. http://dx.doi.org/10.1063/1.477021.
Texto completoŚmiga, Szymon, Lucian A. Constantin, Fabio Della Sala y Eduardo Fabiano. "The Role of the Reduced Laplacian Renormalization in the Kinetic Energy Functional Development". Computation 7, n.º 4 (12 de noviembre de 2019): 65. http://dx.doi.org/10.3390/computation7040065.
Texto completoAouina, Ayoub, Matteo Gatti y Lucia Reining. "Strategies to build functionals of the density, or functionals of Green’s functions: what can we learn?" Faraday Discussions 224 (2020): 27–55. http://dx.doi.org/10.1039/d0fd00068j.
Texto completoElayan, Ismael A., Rishabh Gupta y Joshua W. Hollett. "ΔNO and the complexities of electron correlation in simple hydrogen clusters". Journal of Chemical Physics 156, n.º 9 (7 de marzo de 2022): 094102. http://dx.doi.org/10.1063/5.0073227.
Texto completoHarris, R. A. y Lawrence R. Pratt. "A method for systematic inclusion of electron correlation in density functionals". Journal of Chemical Physics 83, n.º 8 (15 de octubre de 1985): 4024–28. http://dx.doi.org/10.1063/1.449117.
Texto completoBohórquez, Hugo J. "Comment on “Scaling properties of information-theoretic quantities in density functional reactivity theory” by C. Rong, T. Lu, P. W. Ayers, P. K. Chattaraj and S. Liu, Phys. Chem. Chem. Phys., 2015, 17, 4977–4988". Physical Chemistry Chemical Physics 17, n.º 47 (2015): 32053–56. http://dx.doi.org/10.1039/c5cp05140a.
Texto completoTetteh, Samuel, Ruphino Zugle, John Prosper Kwaku Adotey y Andrews Quashie. "Electronic Spectra of ortho-Substituted Phenols: An Experimental and DFT Study". Journal of Spectroscopy 2018 (9 de octubre de 2018): 1–10. http://dx.doi.org/10.1155/2018/4193657.
Texto completoYeh, Chia-Nan, Pei-Yin Lee y Jeng-Da Chai. "Electronic and Optical Properties of the Narrowest Armchair Graphene Nanoribbons Studied by Density Functional Methods". Australian Journal of Chemistry 69, n.º 9 (2016): 960. http://dx.doi.org/10.1071/ch16187.
Texto completoAyers, Paul W. y Mel Levy. "Generalized density-functional theory: Conquering theN-representability problem with exact functionals for the electron pair density and the second-order reduced density matrix". Journal of Chemical Sciences 117, n.º 5 (septiembre de 2005): 507–14. http://dx.doi.org/10.1007/bf02708356.
Texto completoGalván, D. H., R. Núñez-González, R. Rangel, P. Alemany y A. Posada-Amarillas. "Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties ofδ-Bi2O3". Advances in Condensed Matter Physics 2015 (2015): 1–9. http://dx.doi.org/10.1155/2015/120294.
Texto completoFuentealba, Patricio, Andreas Savin, Hermann Stoll y Heinzwerner Preuss. "Electron affinities of alkaline-earth atoms by means of different density functionals". Physical Review A 40, n.º 4 (1 de agosto de 1989): 2163–65. http://dx.doi.org/10.1103/physreva.40.2163.
Texto completoZhu, Wuming y S. B. Trickey. "Exact density functionals for two-electron systems in an external magnetic field". Journal of Chemical Physics 125, n.º 9 (7 de septiembre de 2006): 094317. http://dx.doi.org/10.1063/1.2222353.
Texto completoMazin, I. I. y D. J. Singh. "Nonlocal density functionals and the linear response of the homogeneous electron gas". Physical Review B 57, n.º 12 (15 de marzo de 1998): 6879–83. http://dx.doi.org/10.1103/physrevb.57.6879.
Texto completoNeto, Alvaro Cunha, Francisco P. dos Santos, Alex S. Paula, Cláudio F. Tormena y Roberto Rittner. "Density functionals for calculating NMR 1JCH coupling constants in electron-rich systems". Chemical Physics Letters 454, n.º 1-3 (marzo de 2008): 129–32. http://dx.doi.org/10.1016/j.cplett.2008.01.052.
Texto completoBrorsen, Kurt R., Patrick E. Schneider y Sharon Hammes-Schiffer. "Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory". Journal of Chemical Physics 149, n.º 4 (28 de julio de 2018): 044110. http://dx.doi.org/10.1063/1.5037945.
Texto completoGibbs, Josh, Alberto Otero de la Roza, Adam Johan Bergren y Gino A. DiLabio. "Interpretation of molecular device transport calculations". Canadian Journal of Chemistry 94, n.º 12 (diciembre de 2016): 1022–27. http://dx.doi.org/10.1139/cjc-2016-0279.
Texto completoIrfan, Ahmad, Mehboobali Pannipara, Abdullah G. Al-Sehemi, Muhammad Waseem Mumtaz, Mohammed A. Assiri, Aijaz Rasool Chaudhry y Shabbir Muhammad. "Exploring the Effect of Electron Withdrawing Groups on Optoelectronic Properties of Pyrazole Derivatives as Efficient Donor and Acceptor Materials for Photovoltaic Devices". Zeitschrift für Physikalische Chemie 233, n.º 11 (26 de noviembre de 2019): 1625–44. http://dx.doi.org/10.1515/zpch-2018-1166.
Texto completo