Artykuły w czasopismach na temat „Electron density functionals”
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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 źródłaYou, Zhi-Qiang, Yi-Chen Hung i Chao-Ping Hsu. "Calculating Electron-Transfer Coupling with Density Functional Theory: The Long-Range-Corrected Density Functionals". Journal of Physical Chemistry B 119, nr 24 (29.01.2015): 7480–90. http://dx.doi.org/10.1021/jp511216c.
Pełny tekst źródłaHung, Linda, Chen Huang i Emily A. Carter. "Preconditioners and Electron Density Optimization in Orbital-Free Density Functional Theory". Communications in Computational Physics 12, nr 1 (lipiec 2012): 135–61. http://dx.doi.org/10.4208/cicp.190111.090911a.
Pełny tekst źródłaChattaraj, Pratim K., i Ajit J. Thakkar. "Conceptual aspects of electron densities and density functionals". Journal of Molecular Structure: THEOCHEM 943, nr 1-3 (marzec 2010): 1. http://dx.doi.org/10.1016/j.theochem.2010.01.025.
Pełny tekst źródłaSharma, Prachi, Jie J. Bao, Donald G. Truhlar i Laura Gagliardi. "Multiconfiguration Pair-Density Functional Theory". Annual Review of Physical Chemistry 72, nr 1 (20.04.2021): 541–64. http://dx.doi.org/10.1146/annurev-physchem-090419-043839.
Pełny tekst źródłaKirkpatrick, James, Brendan McMorrow, David H. P. Turban, Alexander L. Gaunt, James S. Spencer, Alexander G. D. G. Matthews, Annette Obika i in. "Pushing the frontiers of density functionals by solving the fractional electron problem". Science 374, nr 6573 (10.12.2021): 1385–89. http://dx.doi.org/10.1126/science.abj6511.
Pełny tekst źródłaJanesko, Benjamin G. "Unification of Perdew–Zunger self-interaction correction, DFT+U, and Rung 3.5 density functionals". Journal of Chemical Physics 157, nr 15 (21.10.2022): 151101. http://dx.doi.org/10.1063/5.0109338.
Pełny tekst źródłaCioslowski, Jerzy. "Density-driven self-consistent-field method: Density functionals for electron correlation energy". Physical Review A 41, nr 7 (1.04.1990): 3458–59. http://dx.doi.org/10.1103/physreva.41.3458.
Pełny tekst źródłaSARDROODI, JABER JAHANBIN, ALIREZA RASTKAR, NEGAR RAD YOUSEFNIA i 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, nr 07 (listopad 2013): 1350066. http://dx.doi.org/10.1142/s0219633613500661.
Pełny tekst źródłaMori-Sánchez, Paula, Aron J. Cohen i Weitao Yang. "Many-electron self-interaction error in approximate density functionals". Journal of Chemical Physics 125, nr 20 (28.11.2006): 201102. http://dx.doi.org/10.1063/1.2403848.
Pełny tekst źródłaJankowski, Karol, Ireneusz Grabowski, Krzysztof Nowakowski i Jan Wasilewski. "Ab initio Correlation Effects in Density Functional Theories: An Electron-Distribution-Based Study for Neon". Collection of Czechoslovak Chemical Communications 70, nr 8 (2005): 1157–76. http://dx.doi.org/10.1135/cccc20051157.
Pełny tekst źródłaPustuła, Katarzyna, i Marcin Makowski. "Assessing accuracy of exchange-correlation functionals for electron affinities". Journal of Theoretical and Computational Chemistry 16, nr 06 (31.08.2017): 1750052. http://dx.doi.org/10.1142/s0219633617500523.
Pełny tekst źródłaUllrich, CA, i EKU Gross. "Density Functional Theory of Normal and Superconducting Electron Liquids: Explicit Functionals via the Gradient Expansion". Australian Journal of Physics 49, nr 1 (1996): 103. http://dx.doi.org/10.1071/ph960103.
Pełny tekst źródłaBrütting, Moritz, Hilke Bahmann i Stephan Kümmel. "Hybrid functionals with local range separation: Accurate atomization energies and reaction barrier heights". Journal of Chemical Physics 156, nr 10 (14.03.2022): 104109. http://dx.doi.org/10.1063/5.0082957.
Pełny tekst źródłaDomagała, Małgorzata, Mirosław Jabłoński, Alina T. Dubis, Manfred Zabel, Arno Pfitzner i 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, nr 23 (25.11.2022): 14719. http://dx.doi.org/10.3390/ijms232314719.
Pełny tekst źródłaZHONG, AIGUO, i SHUBIN LIU. "VALIDITY AND INTERPRETATION OF HUND'S MULTIPLICITY RULE FOR MOLECULES: A DENSITY FUNCTIONAL STUDY". Journal of Theoretical and Computational Chemistry 04, nr 03 (wrzesień 2005): 833–47. http://dx.doi.org/10.1142/s0219633605001878.
Pełny tekst źródłaNESBET, ROBERT K. "BEYOND DENSITY FUNCTIONAL THEORY: THE DOMESTICATION OF NONLOCAL POTENTIALS". Modern Physics Letters B 18, nr 02n03 (10.02.2004): 73–82. http://dx.doi.org/10.1142/s021798490400669x.
Pełny tekst źródłaHagiwara, Satoshi, Yasumitsu Suzuki i Kazuyuki Watanabe. "First-Principles Study on Positron States at Li-Adsorbed Al(100) Surfaces: Effect of Electron-Positron Correlation". Defect and Diffusion Forum 373 (marzec 2017): 46–49. http://dx.doi.org/10.4028/www.scientific.net/ddf.373.46.
Pełny tekst źródłaCioslowski, Jerzy, i Asiri Nanayakkara. "Electron correlation contributions to one‐electron properties from functionals of the Hartree–Fock electron density". Journal of Chemical Physics 99, nr 7 (październik 1993): 5163–66. http://dx.doi.org/10.1063/1.466017.
Pełny tekst źródłaFabiano, Eduardo, Fulvio Sarcinella, Lucian Constantin i Fabio Della Sala. "Kinetic Energy Density Functionals Based on a Generalized Screened Coulomb Potential: Linear Response and Future Perspectives". Computation 10, nr 2 (15.02.2022): 30. http://dx.doi.org/10.3390/computation10020030.
Pełny tekst źródłaSu, Neil Qiang, Chen Li i Weitao Yang. "Describing strong correlation with fractional-spin correction in density functional theory". Proceedings of the National Academy of Sciences 115, nr 39 (10.09.2018): 9678–83. http://dx.doi.org/10.1073/pnas.1807095115.
Pełny tekst źródłaAyers, Paul W. "Generalized density functional theories using the k-electron densities: Development of kinetic energy functionals". Journal of Mathematical Physics 46, nr 6 (czerwiec 2005): 062107. http://dx.doi.org/10.1063/1.1922071.
Pełny tekst źródłaNaito, Tomoya, Ryosuke Akashi, Gianluca Colò, Haozhao Liang i 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.
Pełny tekst źródłaTao, Jianmin, Lin-Hui Ye i 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, nr 24 (20.11.2017): 245004. http://dx.doi.org/10.1088/1361-6455/aa95b1.
Pełny tekst źródłaCioslowski, Jerzy, i Roberto Lopez-Boada. "Approximate one-electron density matrix functionals for the electron–electron repulsion energy from the hypervirial theorem". Journal of Chemical Physics 109, nr 11 (15.09.1998): 4156–63. http://dx.doi.org/10.1063/1.477021.
Pełny tekst źródłaŚmiga, Szymon, Lucian A. Constantin, Fabio Della Sala i Eduardo Fabiano. "The Role of the Reduced Laplacian Renormalization in the Kinetic Energy Functional Development". Computation 7, nr 4 (12.11.2019): 65. http://dx.doi.org/10.3390/computation7040065.
Pełny tekst źródłaAouina, Ayoub, Matteo Gatti i 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.
Pełny tekst źródłaElayan, Ismael A., Rishabh Gupta i Joshua W. Hollett. "ΔNO and the complexities of electron correlation in simple hydrogen clusters". Journal of Chemical Physics 156, nr 9 (7.03.2022): 094102. http://dx.doi.org/10.1063/5.0073227.
Pełny tekst źródłaHarris, R. A., i Lawrence R. Pratt. "A method for systematic inclusion of electron correlation in density functionals". Journal of Chemical Physics 83, nr 8 (15.10.1985): 4024–28. http://dx.doi.org/10.1063/1.449117.
Pełny tekst źródłaBohórquez, 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, nr 47 (2015): 32053–56. http://dx.doi.org/10.1039/c5cp05140a.
Pełny tekst źródłaTetteh, Samuel, Ruphino Zugle, John Prosper Kwaku Adotey i Andrews Quashie. "Electronic Spectra of ortho-Substituted Phenols: An Experimental and DFT Study". Journal of Spectroscopy 2018 (9.10.2018): 1–10. http://dx.doi.org/10.1155/2018/4193657.
Pełny tekst źródłaYeh, Chia-Nan, Pei-Yin Lee i Jeng-Da Chai. "Electronic and Optical Properties of the Narrowest Armchair Graphene Nanoribbons Studied by Density Functional Methods". Australian Journal of Chemistry 69, nr 9 (2016): 960. http://dx.doi.org/10.1071/ch16187.
Pełny tekst źródłaAyers, Paul W., i 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, nr 5 (wrzesień 2005): 507–14. http://dx.doi.org/10.1007/bf02708356.
Pełny tekst źródłaGalván, D. H., R. Núñez-González, R. Rangel, P. Alemany i 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.
Pełny tekst źródłaFuentealba, Patricio, Andreas Savin, Hermann Stoll i Heinzwerner Preuss. "Electron affinities of alkaline-earth atoms by means of different density functionals". Physical Review A 40, nr 4 (1.08.1989): 2163–65. http://dx.doi.org/10.1103/physreva.40.2163.
Pełny tekst źródłaZhu, Wuming, i S. B. Trickey. "Exact density functionals for two-electron systems in an external magnetic field". Journal of Chemical Physics 125, nr 9 (7.09.2006): 094317. http://dx.doi.org/10.1063/1.2222353.
Pełny tekst źródłaMazin, I. I., i D. J. Singh. "Nonlocal density functionals and the linear response of the homogeneous electron gas". Physical Review B 57, nr 12 (15.03.1998): 6879–83. http://dx.doi.org/10.1103/physrevb.57.6879.
Pełny tekst źródłaNeto, Alvaro Cunha, Francisco P. dos Santos, Alex S. Paula, Cláudio F. Tormena i Roberto Rittner. "Density functionals for calculating NMR 1JCH coupling constants in electron-rich systems". Chemical Physics Letters 454, nr 1-3 (marzec 2008): 129–32. http://dx.doi.org/10.1016/j.cplett.2008.01.052.
Pełny tekst źródłaBrorsen, Kurt R., Patrick E. Schneider i Sharon Hammes-Schiffer. "Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory". Journal of Chemical Physics 149, nr 4 (28.07.2018): 044110. http://dx.doi.org/10.1063/1.5037945.
Pełny tekst źródłaGibbs, Josh, Alberto Otero de la Roza, Adam Johan Bergren i Gino A. DiLabio. "Interpretation of molecular device transport calculations". Canadian Journal of Chemistry 94, nr 12 (grudzień 2016): 1022–27. http://dx.doi.org/10.1139/cjc-2016-0279.
Pełny tekst źródłaIrfan, Ahmad, Mehboobali Pannipara, Abdullah G. Al-Sehemi, Muhammad Waseem Mumtaz, Mohammed A. Assiri, Aijaz Rasool Chaudhry i 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, nr 11 (26.11.2019): 1625–44. http://dx.doi.org/10.1515/zpch-2018-1166.
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