AM1, MNDO AND MINDO/3 TREATMENTS OF HÜCKEL TYPE CYCLACENES.
- Published in:
- Polycyclic Aromatic Compounds, 2006, v. 26, n. 5, p. 367, doi. 10.1080/10407780601028140
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- Publication type:
- Article
Works matching DE "HUCKEL molecular orbitals"
Results: 41
1
2
Use of symmetry plane fragmentation and graph squaring techniques to express the eigenspectra for some vertex-weighted graphs of linear chains and cycles in analytical form.
- Published in:
- Molecular Physics, 2011, v. 109, n. 2, p. 267, doi. 10.1080/00268976.2010.520039
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- Publication type:
- Article
3
How do the Hückel and Baird Rules Fade away in Annulenes?
- Published in:
- Molecules, 2020, v. 25, n. 3, p. 711, doi. 10.3390/molecules25030711
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- Publication type:
- Article
4
Taking into account universal intermolecular interactions by the Hückel molecular orbital method.
- Published in:
- Journal of Applied Spectroscopy, 2006, v. 73, n. 5, p. 748, doi. 10.1007/s10812-006-0149-2
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- Publication type:
- Article
5
THE MINIMUM HUB ENERGY OF A GRAPH.
- Published in:
- Palestine Journal of Mathematics, 2017, v. 6, n. 1, p. 247
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- Publication type:
- Article
6
Probing the electronic structure and aromaticity in WF, WFX (X = Li, Na, K), AND WFY (Y = Be, Mg, Ca) clusters.
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- Journal of Structural Chemistry, 2017, v. 58, n. 7, p. 1286, doi. 10.1134/S0022476617070046
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- Publication type:
- Article
7
Electronic Structure and Chemical Bonding in Monoclinic and Cubic Li<sub>2-x</sub>H<sub>x</sub>TiO<sub>3</sub> (0≤ x ≤ 2).
- Published in:
- Journal of Structural Chemistry, 2003, v. 44, n. 2, p. 180, doi. 10.1023/A:1025530203737
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- Article
8
The Triboracyclopropenyl Dianion: The Lightest Possible Main-Group-Element Hückel π Aromatic.
- Published in:
- Angewandte Chemie International Edition, 2015, v. 54, n. 50, p. 15084, doi. 10.1002/anie.201508670
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- Article
9
A Möbius Aromatic [28]Hexaphyrin Bearing a Diethylamine Group: A Rigid but Smooth Conjugation Circuit.
- Published in:
- Angewandte Chemie International Edition, 2015, v. 54, n. 18, p. 5456, doi. 10.1002/anie.201500099
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- Publication type:
- Article
10
Coordination Chemistry of Dithiazolyl Radicals.
- Published in:
- Phosphorus, Sulfur & Silicon & the Related Elements, 2004, v. 179, n. 4/5, p. 995, doi. 10.1080/10426500490427763
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- Publication type:
- Article
11
Organic photochemistry: Exciting excited-state aromaticity.
- Published in:
- Nature Chemistry, 2012, v. 4, n. 12, p. 969, doi. 10.1038/nchem.1518
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- Publication type:
- Article
12
Counting Polynomials in Tori T(4,4)S[c,n].
- Published in:
- Acta Chimica Slovenica, 2010, v. 57, n. 3, p. 551
- Publication type:
- Article
13
HOMO-LUMO Maps for Fullerenes.
- Published in:
- Acta Chimica Slovenica, 2010, v. 57, n. 3, p. 513
- Publication type:
- Article
14
X-ray absorption spectroscopy study of the electronic structure and local coordination of 1st row transition metal-promoted Chevrel-phase sulfides.
- Published in:
- Journal of Coordination Chemistry, 2019, v. 72, n. 8, p. 1322, doi. 10.1080/00958972.2019.1613532
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- Publication type:
- Article
15
Calculations of Constant-Height STM Images of Fullerene C<sub>60</sub> Adsorbed onto a Surface.
- Published in:
- Journal of Spectroscopy, 2023, p. 1, doi. 10.1155/2023/8841630
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- Publication type:
- Article
16
Role of the Mechanisms of Detection in the Increased Risk of Thyroid Cancer: A Retrospective Cohort Study in an HMO in Buenos Aires.
- Published in:
- Journal of Cancer Epidemiology, 2018, p. 1, doi. 10.1155/2018/8986074
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- Publication type:
- Article
17
Structure-Impact Sensitivity Relation of Certain Explosive Compounds.
- Published in:
- Journal of Energetic Materials, 2009, v. 27, n. 2, p. 94, doi. 10.1080/07370650802405182
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- Article
18
Theoretical perspectives on carbocation chemistry from energy decomposition analysis.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 4, p. 1, doi. 10.1007/s00214-018-2232-1
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- Publication type:
- Article
19
THEORETICAL APPROACH USING EXTENDED HUCKEL TIGHT-BINDING METHOD OF THE ELECTRONIC STRUCTURE OF CeOs<sub>4</sub>Sb<sub>12</sub> FILLED SKUTTERUDITE.
- Published in:
- International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2006, v. 20, n. 8, p. 1005, doi. 10.1142/S0217979206033590
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- Article
20
Band Structure of Homocatenated Indium Polymer.
- Published in:
- Molecular Crystals & Liquid Crystals, 2009, v. 515, p. 239, doi. 10.1080/15421400903290600
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- Publication type:
- Article
21
Electronic Structure Calculation of Banana-Shaped Liquid Crystals.
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- Molecular Crystals & Liquid Crystals, 2009, v. 510, n. 1, p. 214, doi. 10.1080/15421400903066349
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- Publication type:
- Article
22
Frontmatter.
- Published in:
- Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences, 2019, v. 74, n. 6, p. i, doi. 10.1515/zna-2019-frontmatter6
- Publication type:
- Article
23
Hückel Molecular Orbital Quantities of {X,Y}-Cyclacene Graphs Under Next-Nearest-Neighbour Approximations in Analytical Forms.
- Published in:
- Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences, 2019, v. 74, n. 6, p. 469, doi. 10.1515/zna-2018-0488
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- Publication type:
- Article
24
Cross-Conjugated Hexaphyrins and Their Bis-Rhodium Complexes.
- Published in:
- Chemistry - A European Journal, 2014, v. 20, n. 25, p. 7698, doi. 10.1002/chem.201402328
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- Publication type:
- Article
25
Synthesis of a Möbius aromatic hydrocarbon.
- Published in:
- Nature, 2003, v. 426, n. 6968, p. 819, doi. 10.1038/nature02224
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- Publication type:
- Article
26
Graph derivative indices interpretation from the quantum mechanics perspective.
- Published in:
- Journal of Mathematical Chemistry, 2023, v. 61, n. 8, p. 1739, doi. 10.1007/s10910-023-01489-1
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- Publication type:
- Article
27
Theoretical model for the polarization molecular and Hückel treatment of PhosphoCyclopentadiene in an external electric field: Hirschfeld study.
- Published in:
- Journal of Mathematical Chemistry, 2013, v. 51, n. 7, p. 1835, doi. 10.1007/s10910-013-0182-3
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- Publication type:
- Article
28
Ordering of the trees by minimal energies.
- Published in:
- Journal of Mathematical Chemistry, 2010, v. 47, n. 3, p. 937, doi. 10.1007/s10910-009-9616-3
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- Publication type:
- Article
29
COMPUTATION OF VERTEX DEGREE ENERGY OF A GRAPH.
- Published in:
- Advances & Applications in Discrete Mathematics, 2017, v. 18, n. 3, p. 345, doi. 10.17654/DM018030345
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- Publication type:
- Article
30
New Polynomial-Based Molecular Descriptors with Low Degeneracy.
- Published in:
- PLoS ONE, 2010, v. 5, n. 7, p. 1, doi. 10.1371/journal.pone.0011393
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- Publication type:
- Article
31
Calculation of the paramagnetism of large carbon nanotubes, using a parameter-independent molecular orbital model.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 257, doi. 10.1002/qua.21500
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- Publication type:
- Article
32
An alternation of the equilibrium structure symmetry of Li[C<sub>n</sub>]<sub>1</sub> (n = 7–12) for different n and the correlation with boundary MO features of isolated hydrocarbons [C<sub>n</sub>]<sub>1</sub>.
- Published in:
- International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2499, doi. 10.1002/qua.21372
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- Publication type:
- Article
33
Localized molecular orbitals in the Hückel model of perturbed alternant hydrocarbons and their relation to the charge–bond order matrix.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 105, n. 3, p. 232, doi. 10.1002/qua.20689
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- Publication type:
- Article
34
What I like about Hückel theory.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 25, doi. 10.1002/jcc.20470
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- Publication type:
- Article
35
Some Observations on Triplet Ground-States in the Context of 'Topological' (HLPM) Ring-Currents in Conjugated Systems.
- Published in:
- Croatica Chemica Acta, 2019, v. 92, n. 4, p. 445, doi. 10.5562/cca3538
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- Publication type:
- Article
36
Leading a full life in two worlds - Arts and science!
- Published in:
- Resonance: Journal of Science Education, 2015, v. 20, n. 10, p. 940, doi. 10.1007/s12045-015-0258-4
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- Publication type:
- Article
37
An HMG Protein, Hmo1, Associates with Promoters of Many Ribosomal Protein Genes and throughout the rRNA Gene Locus in Saccharomyces cerevisiae.
- Published in:
- Molecular & Cellular Biology, 2006, v. 26, n. 9, p. 27, doi. 10.1128/MCB.26.9.3672-3679.2006
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- Publication type:
- Article
38
Energy spectrum and optical transitions in fullerene С.
- Published in:
- Russian Physics Journal, 2012, v. 55, n. 5, p. 524, doi. 10.1007/s11182-012-9843-0
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- Publication type:
- Article
39
ENERGY OF BINARY LABELED GRAPHS.
- Published in:
- Transactions on Combinatorics, 2013, v. 2, n. 3, p. 53
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- Publication type:
- Article
40
AN ANALYTICAL FORMULATION FOR CALCULATING INFRARED ABSORPTION AND ELECTRICAL CONDUCTANCE IN AMORPHOUS SOLIDS.
- Published in:
- Modern Physics Letters B, 2006, v. 20, n. 29, p. 1853, doi. 10.1142/S0217984906012316
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- Publication type:
- Article
41
ELECTRONIC STRUCTURE CALCULATIONS FOR MoSe[sub 2] USING EXTENDED HUCKEL TIGHT-BINDING METHOD.
- Published in:
- Modern Physics Letters B, 2004, v. 18, n. 1, p. 35, doi. 10.1142/S0217984904006561
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- Publication type:
- Article