Статті в журналах з теми "Electron Localization Function"
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Savin, Andreas, Reinhard Nesper, Steffen Wengert, and Thomas F. Fässler. "ELF: The Electron Localization Function." Angewandte Chemie International Edition in English 36, no. 17 (September 17, 1997): 1808–32. http://dx.doi.org/10.1002/anie.199718081.
Повний текст джерелаNalewajski, Roman F., Andreas M. Köster, and Sigfrido Escalante. "Electron Localization Function as Information Measure." Journal of Physical Chemistry A 109, no. 44 (November 2005): 10038–43. http://dx.doi.org/10.1021/jp053184i.
Повний текст джерелаPilmé, Julien. "Electron localization function from density components." Journal of Computational Chemistry 38, no. 4 (November 17, 2016): 204–10. http://dx.doi.org/10.1002/jcc.24672.
Повний текст джерелаTsirelson, Vladimir, and Adam Stash. "Determination of the electron localization function from electron density." Chemical Physics Letters 351, no. 1-2 (January 2002): 142–48. http://dx.doi.org/10.1016/s0009-2614(01)01361-6.
Повний текст джерелаMatito, Eduard, Bernard Silvi, Miquel Duran, and Miquel Solà. "Electron localization function at the correlated level." Journal of Chemical Physics 125, no. 2 (July 14, 2006): 024301. http://dx.doi.org/10.1063/1.2210473.
Повний текст джерелаKrokidis, Xénophon, Nigel W. Moriarty, William A. Lester, Jr, and Michael Frenklach. "Propargyl radical: an electron localization function study." Chemical Physics Letters 314, no. 5-6 (December 1999): 534–42. http://dx.doi.org/10.1016/s0009-2614(99)00880-5.
Повний текст джерелаKohout, Miroslav, Frank Richard Wagner, and Yuri Grin. "Electron localization function for transition-metal compounds." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 108, no. 3 (October 1, 2002): 150–56. http://dx.doi.org/10.1007/s00214-002-0370-x.
Повний текст джерелаSAVIN, A., R. NESPER, S. WENGERT, and T. F. FAESSLER. "ChemInform Abstract: ELF: The Electron Localization Function." ChemInform 28, no. 48 (August 2, 2010): no. http://dx.doi.org/10.1002/chin.199748342.
Повний текст джерелаShukla, Padma Kant, and Bengt Eliasson. "Localization of intense electromagnetic waves in plasmas." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 366, no. 1871 (January 24, 2008): 1757–69. http://dx.doi.org/10.1098/rsta.2007.2184.
Повний текст джерелаMaurya, V., and K. B. Joshi. "Electron Localization Function and Compton Profiles of Cu2O." Journal of Physical Chemistry A 123, no. 10 (March 4, 2019): 1999–2007. http://dx.doi.org/10.1021/acs.jpca.8b12102.
Повний текст джерелаFuentealba, Patricio, and Juan C. Santos. "Electron Localization Function as a Measure of Electron Delocalization and Aromaticity." Current Organic Chemistry 15, no. 20 (October 1, 2011): 3619–26. http://dx.doi.org/10.2174/138527211797636200.
Повний текст джерелаMalozovsky, Y. M., J. D. Fan, and B. Rambabu. "Electron Correlation in Carbon Nanotubes: Superconductivity Versus Localization." International Journal of Modern Physics B 17, no. 18n20 (August 10, 2003): 3648–54. http://dx.doi.org/10.1142/s0217979203021551.
Повний текст джерелаTian, LU, and CHEN Fei-Wu. "Meaning and Functional Form of the Electron Localization Function." Acta Physico-Chimica Sinica 27, no. 12 (2011): 2786–92. http://dx.doi.org/10.3866/pku.whxb20112786.
Повний текст джерелаChesnut, D. B. "An Electron Localization Function Study of the Lone Pair." Journal of Physical Chemistry A 104, no. 49 (December 2000): 11644–50. http://dx.doi.org/10.1021/jp002957u.
Повний текст джерелаNoury, Stéphane, Xénophon Krokidis, Franck Fuster, and Bernard Silvi. "Computational tools for the electron localization function topological analysis." Computers & Chemistry 23, no. 6 (November 1999): 597–604. http://dx.doi.org/10.1016/s0097-8485(99)00039-x.
Повний текст джерелаGadre, Shridhar R., Sudhir A. Kulkarni, and Rajeev K. Pathak. "Density‐based electron localization function via nonlocal density approximation." Journal of Chemical Physics 98, no. 4 (February 15, 1993): 3574–76. http://dx.doi.org/10.1063/1.464082.
Повний текст джерелаFuentealba, P. "A modified version of the electron localization function (ELF)." International Journal of Quantum Chemistry 69, no. 4 (1998): 559–65. http://dx.doi.org/10.1002/(sici)1097-461x(1998)69:4<559::aid-qua13>3.0.co;2-v.
Повний текст джерелаKohout, Miroslav, and Andreas Savin. "Influence of core-valence separation of electron localization function." Journal of Computational Chemistry 18, no. 12 (September 1997): 1431–39. http://dx.doi.org/10.1002/(sici)1096-987x(199709)18:12<1431::aid-jcc1>3.0.co;2-k.
Повний текст джерелаMelin, Junia, and P. Fuentealba. "Application of the electron localization function to radical systems." International Journal of Quantum Chemistry 92, no. 4 (2003): 381–90. http://dx.doi.org/10.1002/qua.10515.
Повний текст джерелаTupitsyn I. I., Kaygorodov M. Y., Glazov D. A., Ryzhkov A. M., Usov D. P., and Shabaev V. M. "Application of the Relativistic Electron Localization Function to Study the Electronic Structure of Superheavy Elements." Optics and Spectroscopy 130, no. 7 (2022): 824. http://dx.doi.org/10.21883/eos.2022.07.54722.3459-22.
Повний текст джерелаScemama, Anthony, Patrick Chaquin, and Michel Caffarel. "Electron pair localization function: A practical tool to visualize electron localization in molecules from quantum Monte Carlo data." Journal of Chemical Physics 121, no. 4 (July 22, 2004): 1725–35. http://dx.doi.org/10.1063/1.1765098.
Повний текст джерелаFuentealba, Patricio, and Juan C. Santos. "ChemInform Abstract: Electron Localization Function as a Measure of Electron Delocalization and Aromaticity." ChemInform 43, no. 12 (February 23, 2012): no. http://dx.doi.org/10.1002/chin.201212278.
Повний текст джерелаOña, Ofelia B., Diego R. Alcoba, William Tiznado, Alicia Torre, and Luis Lain. "An orbital localization criterion based on the topological analysis of the electron localization function." International Journal of Quantum Chemistry 113, no. 9 (September 25, 2012): 1401–8. http://dx.doi.org/10.1002/qua.24332.
Повний текст джерелаNesper, Reinhard, and Steffen Wengert. "Localization Patterns in Interstitial Space: A Special Property of the Electron Localization Function (ELF)." Chemistry - A European Journal 3, no. 6 (June 1997): 985–91. http://dx.doi.org/10.1002/chem.19970030621.
Повний текст джерелаSaraf, Sarvin Hossien, and Reza Ghiasi. "Quantum theory of atoms in molecules, electron localization function, and localized-orbital locator investigations on trans-(NHC)PtI2(para-NC5H4X) complexes." Journal of Chemical Research 44, no. 7-8 (February 17, 2020): 482–86. http://dx.doi.org/10.1177/1747519820907243.
Повний текст джерелаSantos, J. C., W. Tiznado, R. Contreras, and P. Fuentealba. "Sigma–pi separation of the electron localization function and aromaticity." Journal of Chemical Physics 120, no. 4 (January 22, 2004): 1670–73. http://dx.doi.org/10.1063/1.1635799.
Повний текст джерелаOrmeci, A., H. Rosner, F. R. Wagner, M. Kohout, and Yu Grin. "Electron Localization Function in Full-Potential Representation for Crystalline Materials." Journal of Physical Chemistry A 110, no. 3 (January 2006): 1100–1105. http://dx.doi.org/10.1021/jp054727r.
Повний текст джерелаGibbs, G. V., D. F. Cox, N. L. Ross, T. D. Crawford, J. B. Burt, and K. M. Rosso. "A mapping of the electron localization function for earth materials." Physics and Chemistry of Minerals 32, no. 3 (May 20, 2005): 208–21. http://dx.doi.org/10.1007/s00269-005-0463-x.
Повний текст джерелаSavin, A., B. Silvi, and F. Colonna. "Topological analysis of the electron localization function applied to delocalized bonds." Canadian Journal of Chemistry 74, no. 6 (June 1, 1996): 1088–96. http://dx.doi.org/10.1139/v96-122.
Повний текст джерелаModak, P., and Ashok K. Verma. "Pressure induced multi-centre bonding and metal–insulator transition in PtAl2." Physical Chemistry Chemical Physics 21, no. 24 (2019): 13337–46. http://dx.doi.org/10.1039/c9cp02034a.
Повний текст джерелаKanazawa, I. "The Electron Localization in the Quasicrystal-Like System." Modern Physics Letters B 17, no. 15 (June 30, 2003): 841–45. http://dx.doi.org/10.1142/s0217984903005834.
Повний текст джерелаWerstiuk, Nick H., Heidi M. Muchall, and Stéphane Noury. "An Electron Localization Function (ELF) Study of the 2-Norbornyl Cation†." Journal of Physical Chemistry A 104, no. 49 (December 2000): 11601–5. http://dx.doi.org/10.1021/jp001978l.
Повний текст джерелаPavarini, E., A. Yamasaki, J. Nuss, and O. K. Andersen. "How chemistry controls electron localization in 3d1perovskites: a Wannier-function study." New Journal of Physics 7 (September 5, 2005): 188. http://dx.doi.org/10.1088/1367-2630/7/1/188.
Повний текст джерелаFeixas, Ferran, Eduard Matito, Miquel Duran, Miquel Solà, and Bernard Silvi. "Electron Localization Function at the Correlated Level: A Natural Orbital Formulation." Journal of Chemical Theory and Computation 6, no. 9 (August 23, 2010): 2736–42. http://dx.doi.org/10.1021/ct1003548.
Повний текст джерелаFeixas, Ferran, Eduard Matito, Miquel Duran, Miquel Solà, and Bernard Silvi. "Electron Localization Function at the Correlated Level: A Natural Orbital Formulation." Journal of Chemical Theory and Computation 7, no. 4 (March 4, 2011): 1231. http://dx.doi.org/10.1021/ct2001123.
Повний текст джерелаJoubert, L. "Electron localization function view of bonding in selected aluminum fluoride molecules." Journal of Molecular Structure: THEOCHEM 463, no. 1-2 (April 23, 1999): 75–80. http://dx.doi.org/10.1016/s0166-1280(98)00395-9.
Повний текст джерелаSavin, Andreas. "The electron localization function (ELF) and its relatives: interpretations and difficulties." Journal of Molecular Structure: THEOCHEM 727, no. 1-3 (August 2005): 127–31. http://dx.doi.org/10.1016/j.theochem.2005.02.034.
Повний текст джерелаSilvi, B. "Chemical Bonds in Minerals: Topological Analysis of the Electron Localization Function." Mineralogical Magazine 58A, no. 2 (1994): 842–43. http://dx.doi.org/10.1180/minmag.1994.58a.2.174.
Повний текст джерелаChesnut, D. B., and L. J. Bartolotti. "The electron localization function description of aromaticity in five-membered rings." Chemical Physics 253, no. 1 (February 2000): 1–11. http://dx.doi.org/10.1016/s0301-0104(99)00366-3.
Повний текст джерелаFuentealba, P., and A. Savin. "Bonding Analysis of Hydrogenated Lithium Clusters Using the Electron Localization Function." Journal of Physical Chemistry A 105, no. 51 (December 2001): 11531–33. http://dx.doi.org/10.1021/jp012004b.
Повний текст джерелаBURKHARDT, A., U. WEDIG, H. G. VON SCHNERING, and A. SAVIN. "ChemInform Abstract: The Electron Localization Function (ELF) in closo Boron Clusters." ChemInform 24, no. 18 (August 20, 2010): no. http://dx.doi.org/10.1002/chin.199318001.
Повний текст джерелаKalinowski, Jaroslaw, Slawomir Berski, and Agnieszka J. Gordon. "Electron Localization Function Study on Intramolecular Electron Transfer in the QTTFQ and DBTTFI Radical Anions." Journal of Physical Chemistry A 115, no. 46 (November 24, 2011): 13513–22. http://dx.doi.org/10.1021/jp204585s.
Повний текст джерелаParise, Angela, Aurelio Alvarez-Ibarra, Xiaojing Wu, Xiaodong Zhao, Julien Pilmé, and Aurélien de la Lande. "Quantum Chemical Topology of the Electron Localization Function in the Field of Attosecond Electron Dynamics." Journal of Physical Chemistry Letters 9, no. 4 (January 31, 2018): 844–50. http://dx.doi.org/10.1021/acs.jpclett.7b03379.
Повний текст джерелаGibbs, G. V., D. F. Cox, N. L. Ross, T. D. Crawford, R. T. Downs, and J. B. Burt. "Comparison of the Electron Localization Function and Deformation Electron Density Maps for Selected Earth Materials." Journal of Physical Chemistry A 109, no. 44 (November 2005): 10022–27. http://dx.doi.org/10.1021/jp052661u.
Повний текст джерелаŠETRAJČIĆ, JOVAN P., STEVAN ARMAKOVIĆ, IGOR J. ŠETRAJČIĆ, and LJUBIŠA D. DŽAMBAS. "SURFACE LOCALIZATION OF ELECTRONS IN ULTRATHIN CRYSTALLINE STRUCTURES." Modern Physics Letters B 28, no. 04 (February 4, 2014): 1450023. http://dx.doi.org/10.1142/s0217984914500237.
Повний текст джерелаGODA, MASAKI, MARK YA AZBEL, and HIROAKI YAMADA. "NON-EXPONENTIALLY LOCALIZED STATES IN A TWO-DIMENSIONAL DISORDERED SYSTEM?" International Journal of Modern Physics B 13, no. 21n22 (September 10, 1999): 2705–25. http://dx.doi.org/10.1142/s0217979299002605.
Повний текст джерелаAlcoba, Diego R., Ofelia B. Oña, Alicia Torre, Luis Lain, and William Tiznado. "An orbital localization criterion based on the topological analysis of the electron localization function at correlated level." International Journal of Quantum Chemistry 118, no. 14 (February 6, 2018): e25588. http://dx.doi.org/10.1002/qua.25588.
Повний текст джерелаKoumpouras, Konstantinos, and J. Andreas Larsson. "Distinguishing between chemical bonding and physical binding using electron localization function (ELF)." Journal of Physics: Condensed Matter 32, no. 31 (May 6, 2020): 315502. http://dx.doi.org/10.1088/1361-648x/ab7fd8.
Повний текст джерелаChesnut, D. B. "Atoms-in-Molecules and Electron Localization Function Study of the Phosphoryl Bond." Journal of Physical Chemistry A 107, no. 21 (May 2003): 4307–13. http://dx.doi.org/10.1021/jp022292r.
Повний текст джерелаContreras-García, Julia, Ángel Martín Pendás, Bernard Silvi, and J. Manuel Recio. "Useful applications of the electron localization function in high-pressure crystal chemistry." Journal of Physics and Chemistry of Solids 69, no. 9 (September 2008): 2204–7. http://dx.doi.org/10.1016/j.jpcs.2008.03.028.
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