Статті в журналах з теми "Hückel molecular orbital theory"
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MORALES-BAYUELO, ALEJANDRO, JUAN TORRES, and RICARDO VIVAS-REYES. "HÜCKEL TREATMENT OF PYRROLE AND PENTALENE AS A FUNCTION OF CYCLOPENTADIENYL USING LOCAL QUANTUM SIMILARITY INDEX (LQSI) AND THE TOPO-GEOMETRICAL SUPERPOSITION APPROACH (TGSA)." Journal of Theoretical and Computational Chemistry 11, no. 01 (February 2012): 223–39. http://dx.doi.org/10.1142/s0219633612500150.
Повний текст джерелаGrado-Caffaro, M. A., and M. Grado-Caffaro. "A Molecular-Orbital Model for Amorphous Group IV Semiconductors." Active and Passive Electronic Components 20, no. 1 (1997): 41–44. http://dx.doi.org/10.1155/1997/65485.
Повний текст джерелаWolfe, Saul, Zheng Shi, C. E. Brion, James Rolke, Yenyou Zheng, Glyn Cooper, Delano P. Chong, and C. Y. Hu. "Electron momentum spectroscopy of the frontier electrons of DABCO does not support an sp3 hybrid lone-pair description." Canadian Journal of Chemistry 80, no. 3 (March 1, 2002): 222–27. http://dx.doi.org/10.1139/v01-201.
Повний текст джерелаSharma, Brahama D. "Molecular Orbital (Hückel) Theory and Linus Pauling: A Historical Perspective." Journal of Chemical Education 73, no. 8 (August 1996): 746. http://dx.doi.org/10.1021/ed073p746.
Повний текст джерелаLangler, Richard Francis, та Laura Precedo. "On the possibilities of π-ylides". Canadian Journal of Chemistry 68, № 6 (1 червня 1990): 939–41. http://dx.doi.org/10.1139/v90-146.
Повний текст джерелаRashed, Effat A. "Calculations of Constant-Height STM Images of Fullerene C60 Adsorbed onto a Surface." Journal of Spectroscopy 2023 (June 21, 2023): 1–7. http://dx.doi.org/10.1155/2023/8841630.
Повний текст джерелаTeschmit, Grit, P. Strauch, A. Barthel, J. Reinhold, and R. Kirmse. "EPR-Einkristall-Untersuchungen an (n-Bu4N)2[Cu(dmit)2] im antiferromagnetisch gekoppelten Wirtsgitter (n-Bu4N)2[(dmit)Cu(tto)Cu(dmit)]: Ein Beitrag zur Aufklärung der sogenannten „paramagnetischen Verunreinigung“ im Wirtsgitter / A Single Crystal EPR Investigation on (n-Bu4N)2[Cu(dmit)2] in the Antiferromagnetically Coupled Host Lattice (n-Bu4N)2[(dmit)Cu(tto)Cu(dmit)]: A Contribution to the Nature of the So-called “Paramagnetic Impurities”." Zeitschrift für Naturforschung B 54, no. 7 (July 1, 1999): 832–38. http://dx.doi.org/10.1515/znb-1999-0702.
Повний текст джерелаDumont, Randall S. "Effects of charging and polarization on molecular conduction via the source-sink potential method." Canadian Journal of Chemistry 92, no. 2 (February 2014): 100–111. http://dx.doi.org/10.1139/cjc-2013-0227.
Повний текст джерелаChauvin, Remi, Christine Lepetit, Valérie Maraval, and Léo Leroyer. "Variation of aromaticity by twisting or expanding the ring content." Pure and Applied Chemistry 82, no. 4 (March 26, 2010): 769–800. http://dx.doi.org/10.1351/pac-con-09-11-07.
Повний текст джерелаLitofsky, Joshua, and Rama Viswanathan. "Introduction to Computational Chemistry: Teaching Hückel Molecular Orbital Theory Using an Excel Workbook for Matrix Diagonalization." Journal of Chemical Education 92, no. 2 (November 20, 2014): 291–95. http://dx.doi.org/10.1021/ed500376q.
Повний текст джерелаLETELIER, JORGE RICARDO. "VIBRONIC EXTENDED HÜCKEL THEORY AND THE FORCES IN MOLECULES." International Journal of Modern Physics C 10, no. 07 (October 1999): 1177–92. http://dx.doi.org/10.1142/s0129183199000966.
Повний текст джерелаMantela, Marilena, Constantinos Simserides, and Rosa Di Felice. "LCAO Electronic Structure of Nucleic Acid Bases and Other Heterocycles and Transfer Integrals in B-DNA, Including Structural Variability." Materials 14, no. 17 (August 30, 2021): 4930. http://dx.doi.org/10.3390/ma14174930.
Повний текст джерелаWANG, Dan. "Application of Simplified Hückel Molecular Orbital Theory to Judge the Geometric Configuration of H4 and Its Molecular Ions." University Chemistry 33, no. 3 (2018): 84–86. http://dx.doi.org/10.3866/pku.dxhx201711020.
Повний текст джерелаAragoni, M. Carla, Massimiliano Arca, Francesco A. Devillanova, John R. Ferraro, Francesco Isaia, Francesco Lelj, Vito Lippolis, and Gaetano Verani. "An experimental and theoretical approach to phosphonodithioato complexes: molecular orbital analysis by hybrid-DFT and EHT calculations on trans-bis[O-alkyl-phenylphosphonodithioato]NiII, and vibrational assignments." Canadian Journal of Chemistry 79, no. 10 (October 1, 2001): 1483–91. http://dx.doi.org/10.1139/v01-163.
Повний текст джерелаTO, TRAN THINH, and STEFAN ADAMS. "CHARGE TRANSPORT AND LIGHT ABSORPTION IN CONJUGATED SYSTEMS FROM EXTENDED HÜCKEL METHOD AND MARCUS THEORY." International Journal of Computational Materials Science and Engineering 01, no. 02 (June 2012): 1250020. http://dx.doi.org/10.1142/s2047684112500200.
Повний текст джерелаCOLLADO, J. R. ALVAREZ. "ON THE DIAGONALIZATION OF HERMITIAN MATRICES, AND ITS USE TO CALCULATE THE HÜCKEL ELECTRONIC STRUCTURE OF LARGE CARBON NANOTUBES." Journal of Theoretical and Computational Chemistry 06, no. 03 (September 2007): 477–85. http://dx.doi.org/10.1142/s0219633607003106.
Повний текст джерелаSherman, Douglas Franklyn, Daniel Dilella, and Kenneth J. Miller. "Partitioning of molecular systems and subsystem replacement by single-centered perturbations: II. Applications of the pseudo substituent technique within hückel molecular orbital theory." International Journal of Quantum Chemistry 8, S8 (June 18, 2009): 187–99. http://dx.doi.org/10.1002/qua.560080823.
Повний текст джерелаNagaoka, Shin-ichi, Tatsunobu Kokubo, Hiroyuki Teramae, and Umpei Nagashima. "Practical Training in Simple Hückel Theory: Matrix Diagonalization for Highly Symmetric Molecules and Visualization of Molecular Orbitals." Journal of Chemical Education 95, no. 9 (August 8, 2018): 1579–86. http://dx.doi.org/10.1021/acs.jchemed.8b00244.
Повний текст джерелаNagaoka, Shin-ichi, Yoshinori Yamasaki, Hiroyuki Teramae, Umpei Nagashima, and Tatsunobu Kokubo. "Addition to “Practical Training in Simple Hückel Theory: Matrix Diagonalization via Tridiagonalization, Cyclobutadiene, and Visualization of Molecular Orbitals”." Journal of Chemical Education 97, no. 8 (July 20, 2020): 2373–74. http://dx.doi.org/10.1021/acs.jchemed.0c00857.
Повний текст джерелаRamakrishnan, Raghunathan. "A Simple Hückel Molecular Orbital Plotter." Journal of Chemical Education 90, no. 1 (November 19, 2012): 132–33. http://dx.doi.org/10.1021/ed300085g.
Повний текст джерелаLiu, Yue, Ying Liu, and Michael G. B. Drew. "Correlation between Fourier series expansion and Hückel orbital theory." Journal of Mathematical Chemistry 51, no. 2 (October 12, 2012): 503–31. http://dx.doi.org/10.1007/s10910-012-0092-9.
Повний текст джерелаGutman, Ivan. "Hückel Molecular Orbital Energies and Bond Orders of Cyclacenes." Polycyclic Aromatic Compounds 8, no. 4 (January 1996): 251–57. http://dx.doi.org/10.1080/10406639608048352.
Повний текст джерелаRousseau, R., R. Aroca, and M. L. Rodríguez-Méndez. "Extended Hückel molecular orbital model for lanthanide bisphthalocyanine complexes." Journal of Molecular Structure 356, no. 1 (October 1995): 49–62. http://dx.doi.org/10.1016/0022-2860(95)08905-b.
Повний текст джерелаHudson, R. F. "The Extended-Hückel perturbation theory and the concept of orbital balance." Journal of Molecular Structure: THEOCHEM 261 (July 1992): 91–112. http://dx.doi.org/10.1016/0166-1280(92)87068-b.
Повний текст джерелаSlee, Tom S., and Preston J. MacDougall. "The correspondence between Hückel theory and ab initio atomic charges in allyl ions." Canadian Journal of Chemistry 66, no. 11 (November 1, 1988): 2961–62. http://dx.doi.org/10.1139/v88-459.
Повний текст джерелаGutman, I., Y. Hou, H. B. Walikar, H. S. Ramane, and P. R. Hampiholi. "No Hückel graph is hyperenergetic." Journal of the Serbian Chemical Society 65, no. 11 (2000): 799–801. http://dx.doi.org/10.2298/jsc0011799g.
Повний текст джерелаZahedi, Mansour, and Mohammed Al-Kobaisi (Latif). "Resonance Stabilization Study of Some Fullerenes Cn(20 ≤ n ≤ 88): Is n = 32 a ‘Magic’ Number?" Journal of Chemical Research 23, no. 1 (January 1999): 52–53. http://dx.doi.org/10.1177/174751989902300132.
Повний текст джерелаDias, Jerry Ray. "Valence-Bond and Hückel Molecular Orbital Diradicals—Alternant versus Nonalternant Effects." Australian Journal of Chemistry 56, no. 12 (2003): 1225. http://dx.doi.org/10.1071/ch02221.
Повний текст джерелаMatito, Eduard, Ferran Feixas, and Miquel Solà. "Electron delocalization and aromaticity measures within the Hückel molecular orbital method." Journal of Molecular Structure: THEOCHEM 811, no. 1-3 (June 2007): 3–11. http://dx.doi.org/10.1016/j.theochem.2007.01.015.
Повний текст джерелаDias, Jerry Ray. "Facile construction of polyene molecules with high hückel molecular orbital degeneracy." Tetrahedron Letters 32, no. 36 (January 1991): 4659–60. http://dx.doi.org/10.1016/s0040-4039(00)92274-3.
Повний текст джерелаWissner, Allan. "HMO Version 1.1: A Hückel molecular orbital program for the Macintosh." Tetrahedron Computer Methodology 3, no. 2 (1990): 63–71. http://dx.doi.org/10.1016/0898-5529(90)90109-l.
Повний текст джерелаTrinajstić, Nenad. "New developments in Hückel theory." International Journal of Quantum Chemistry 12, S11 (June 18, 2009): 469–77. http://dx.doi.org/10.1002/qua.560120854.
Повний текст джерелаDowd, Paul. "Unusual hückel molecular orbital degeneracy or some non-alternant, no-kekulé molecules." Tetrahedron Letters 32, no. 4 (January 1991): 445–46. http://dx.doi.org/10.1016/s0040-4039(00)79463-9.
Повний текст джерелаRadhakrishnan, T. P. "Ground state spin of some molecules with unusual hückel molecular orbital degeneracy." Tetrahedron Letters 32, no. 35 (January 1991): 4601–2. http://dx.doi.org/10.1016/0040-4039(91)80050-g.
Повний текст джерелаZhao, Ming, and Benjamin M. Gimarc. "Three-dimensional Hückel molecular orbital energy level correlation diagrams for polyhedral rearrangements." Polyhedron 14, no. 10 (May 1995): 1315–25. http://dx.doi.org/10.1016/0277-5387(94)00407-6.
Повний текст джерелаDias, Jerry Ray. "Facile calculation of Hückel molecular orbital eigenvalues of short (n,0) nanotubes." Chemical Physics Letters 647 (March 2016): 79–84. http://dx.doi.org/10.1016/j.cplett.2016.01.055.
Повний текст джерелаKrivul’ko, K. F., and A. P. Klishchenko. "Taking into account universal intermolecular interactions by the Hückel molecular orbital method." Journal of Applied Spectroscopy 73, no. 5 (September 2006): 748–52. http://dx.doi.org/10.1007/s10812-006-0149-2.
Повний текст джерелаPeric, Miljenko, Ivan Gutman та Jelena Radic-Peric. "The Hückel total π-electron energy puzzle". Journal of the Serbian Chemical Society 71, № 7 (2006): 771–83. http://dx.doi.org/10.2298/jsc0607771p.
Повний текст джерелаGill, Wendy R., Marion E. Jones, Kenneth Wade, William W. Porterfield, and Edward H. Wong. "Stability patterns in borane cluster chemistry rationalised by extended Hückel molecular orbital studies." Journal of Molecular Structure: THEOCHEM 261 (July 1992): 161–74. http://dx.doi.org/10.1016/0166-1280(92)87074-a.
Повний текст джерелаKENNEDY, R. V., and J. E. ALLEN. "The floating potential of spherical probes and dust grains. II: Orbital motion theory." Journal of Plasma Physics 69, no. 6 (November 25, 2003): 485–506. http://dx.doi.org/10.1017/s0022377803002265.
Повний текст джерелаBaum, James Clayton, Eric Donald Martin, Jack Leon Ginsburg, and Richard Francis Langler. "Anticipating molecular polarity 1: a back-of-the-envelope approach to topologically induced polarity in non-alternant monocycles." Canadian Journal of Chemistry 73, no. 10 (October 1, 1995): 1719–26. http://dx.doi.org/10.1139/v95-210.
Повний текст джерелаWang, Xiang-Yang. "Orbital binding effect in molecular orbital theory." International Journal of Quantum Chemistry 50, no. 3 (April 15, 1994): 197–205. http://dx.doi.org/10.1002/qua.560500305.
Повний текст джерелаZeyrek, C. Tugrul. "Importance of Orbital Complementarity in Spin Coupling through Two Different Bridging Groups in Dicopper(II) Complexes of Endogenous Alkoxo Bridging Ligand with Exogenous Carboxylate: Ab-initio and Semi-Empirical Calculations." Zeitschrift für Naturforschung A 62, no. 7-8 (August 1, 2007): 409–16. http://dx.doi.org/10.1515/zna-2007-7-810.
Повний текст джерелаGalvão, Adelino M., and João L. Ferreira da Silva. "Analysis of 1H NMR Data for Arene-Metal Complexes Using Extended Huckel Calculations." Collection of Czechoslovak Chemical Communications 63, no. 3 (1998): 299–304. http://dx.doi.org/10.1135/cccc19980299.
Повний текст джерелаRodríguez, Leonardo J., and Fernando Ruette. "Semiempirical molecular orbital theory." Journal of Molecular Structure: THEOCHEM 287 (November 1993): 179–84. http://dx.doi.org/10.1016/0166-1280(93)87220-8.
Повний текст джерелаMasamura, Masao. "A simple algorithm for determining total electronic energy by the extended Hückel molecular orbital method." Computers & Chemistry 11, no. 4 (January 1987): 299–300. http://dx.doi.org/10.1016/0097-8485(87)85007-6.
Повний текст джерелаJohnston, R. L., P. J. Knowles, and J. N. Murrell. "Chapter 6. Molecular orbital theory." Annual Reports Section "C" (Physical Chemistry) 87 (1990): 173. http://dx.doi.org/10.1039/pc9908700173.
Повний текст джерелаCouty, Marc, and Michael B. Hall. "Generalized Molecular Orbital Theory II." Journal of Physical Chemistry A 101, no. 37 (September 1997): 6936–44. http://dx.doi.org/10.1021/jp963953l.
Повний текст джерелаMurrell, J. N. "Ab initio molecular orbital theory." Journal of Organometallic Chemistry 309, no. 3 (August 1986): C72—C73. http://dx.doi.org/10.1016/s0022-328x(00)99651-7.
Повний текст джерелаOlcari, Luigi. "Ab initio molecular orbital theory." Inorganica Chimica Acta 119, no. 2 (September 1986): 234. http://dx.doi.org/10.1016/s0020-1693(00)84345-5.
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