Results 41 to 50 of about 1,039 (144)
Some molecular orbital calculations of the potential energy surfaces of organic molecules
, 2017 In this thesis, molecular orbital calculations are used to study a variety of organic reactions, most of which involve molecules containing a large number of atoms.
Clyne, L.
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Revolutions in Chemistry: Assessment of Six 20th Century Candidates (The Instrumental Revolution; Hückel Molecular Orbital Theory; Hückel's 4<i>n</i> + 2 Rule; the Woodward-Hoffmann Rules; Quantum Chemistry; and Retrosynthetic Analysis). [PDF]
JACS Au, 2023 Seeman JI.
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Molecular orbital theory and its application to some organic molecules
, 1997 Bu çalışmada, Hückel metodu kullanılarak doymamış hidrokarbonların n moleküler orbitallerinin açıklanmasıyla Moleküler Orbitallerin simetri özellikleri araştırıldı.
Kabalcı, İdris
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, 1987 Bu çalışmada HMO yöntemi kullanılarak fenol, m-nitrofcnol ve ß-naftolun MO dalga fonksiyonları, geçiş enerjileri, delokalizasyon enerjileri, bağ mertebeleri, bağ uzunlukları, elektron ve yük yoğunlukları hesaplanmıştır.
Alper, Mürsel
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Molecular orbital investigation of chemisorption. I. Hydrogen on tungsten (100) surface [PDF]
, 1973 The relative bonding energies of hydrogen chemisorbed at three symmetric sites on a W(100) surface were obtained by means of the extended Hückel molecular orbital theory (EHMO).
Hansen, Robert S. +5 more
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Properties of the Interstitial in the Diamond-Type Lattice
, 1971 Linear combination of atomic orbital—molecular orbital cluster calculations using extended Hückel theory suggest that the interstitial carbon atom in diamond prefers an interstitialcy configuration. The predicted minimum-energy configuration changes
Watkins, G D +4 more
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, 2016 Individual molecular orbital (MO) contributions to the magnetic shielding of atoms as well as to the nucleus-independent chemical shifts (NICS) of aromatic compounds can be computed by the widely used gauge-including atomic orbital (GIAO) method ...
Thomas Heine (1289592) +5 more
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, 2003 Individual molecular orbital (MO) contributions to the magnetic shielding of atoms as well as to the nucleus-independent chemical shifts (NICS) of aromatic compounds can be computed by the widely used gauge-including atomic orbital (GIAO) method ...
Heine, Thomas +5 more
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The Mechanism of Covalent Bonding: Analysis within the Hückel Model of Electronic Structure
, 2007 The correct description and interpretation of covalent bonding require a quantum mechanical approach. Hückel molecular orbital theory, the simplest quantum mechanical model of molecular electronic structure, is (and in an accompanying online article ...
Bäck, Andreas, +2 more
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ITERATIVE EXTENDED HÜCKEL THEORY
, 1966 $^{1}$ R. Hoffmann, J. Chem. Phys. 39, 1307 (1963). $^{2}$ L. C. Cusachs, J. Chem. Phys. 43, 8157 (1965).Author Institution: Theoretical Biology Center; Department of Chemistry, State University of New York at Buffalo; Department of Chemistry, Stanford ...
Clarke, George A. +9 more
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