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Electronic Absorption Spectra of Some Triazolopyrimidine Derivatives.
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- International Journal of Spectroscopy, 2011, p. 1, doi. 10.1155/2011/394948
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- Article
Molecular charge distribution and chemical binding in five-membered heterocycles. I.
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- Journal of Computational Chemistry, 1980, v. 1, n. 4, p. 348, doi. 10.1002/jcc.540010406
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- Article
Localized molecular orbitals and chemical binding in five-membered heterocycles. II.
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- Journal of Computational Chemistry, 1980, v. 1, n. 4, p. 358, doi. 10.1002/jcc.540010407
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- Publication type:
- Article
The Thermodynamic and Kinetic Properties of 2-Hydroxypyridine/2-Pyridone Tautomerization: A Theoretical and Computational Revisit.
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- International Journal of Molecular Sciences, 2016, v. 17, n. 11, p. 1893, doi. 10.3390/ijms17111893
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- Article
Gas-Phase Thermal Tautomerization of Imidazole-Acetic Acid: Theoretical and Computational Investigations.
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- International Journal of Molecular Sciences, 2015, v. 16, n. 11, p. 26347, doi. 10.3390/ijms161125959
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- Article
Towards Understanding the Decomposition/Isomerism Channels of Stratospheric Bromine Species: Ab Initio and Quantum Topology Study.
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- International Journal of Molecular Sciences, 2015, v. 16, n. 4, p. 6783, doi. 10.3390/ijms16046783
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- Publication type:
- Article
Does Prop-2-ynylideneamine, HC≡CCH=NH, Exist in Space? A Theoretical and Computational Investigation.
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- International Journal of Molecular Sciences, 2014, v. 15, n. 6, p. 11064, doi. 10.3390/ijms150611064
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- Article
Eclipsed Acetaldehyde as a Precursor for Producing Vinyl Alcohol.
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- International Journal of Molecular Sciences, 2012, v. 13, n. 11, p. 15360, doi. 10.3390/ijms131115360
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- Article
Toward the Understanding of the Metabolism of Levodopa I. DFT Investigation of the Equilibrium Geometries, Acid-Base Properties and Levodopa-Water Complexes.
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- International Journal of Molecular Sciences, 2012, v. 13, n. 4, p. 4321, doi. 10.3390/ijms13044321
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- Article
The regioselectivity in the formation of pyrazolines and pyrazoles from nitrile imines.
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- Journal of Heterocyclic Chemistry, 1984, v. 21, n. 4, p. 1013, doi. 10.1002/jhet.5570210417
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- Article
Photodissociation of FONO: an excited state nonadiabatic dynamics study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3238-7
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- Article
Hydrogen bond coupling in sodium dihydrogen triacetate.
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- Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2363-9
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- Publication type:
- Article
Experimental and theoretical assignment of the vibrational spectra of triazoles and benzotriazoles. Identification of IR marker bands and electric response properties.
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- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2078-y
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- Publication type:
- Article
Electronic structure and decomposition reaction mechanism of cyclopropenone, phenylcylopropenone and their sulfur analogues: a theoretical study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1339, doi. 10.1007/s00894-012-1669-8
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- Publication type:
- Article
Design of molecular switching and signaling based on proton transfer in 2-hydroxy Schiff bases: a computational study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 559, doi. 10.1007/s00894-012-1578-x
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- Publication type:
- Article
Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties.
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- International Journal of Photoenergy, 2014, p. 1, doi. 10.1155/2014/136893
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- Article
Thermal dissociation of 1,2-dioxethane. I. Charge density distribution along the reaction path and in different.
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- International Journal of Quantum Chemistry, 1981, v. 19, n. 5, p. 805, doi. 10.1002/qua.560190511
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- Publication type:
- Article
Thermal dissociation of 1,2-dioxethane. III. Localized molecular-orbital study.
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- International Journal of Quantum Chemistry, 1981, v. 19, n. 5, p. 833, doi. 10.1002/qua.560190513
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- Article
Thermal dissociation of 1,2-dioxethane. II. Quantum topology of the charge distributions.
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- International Journal of Quantum Chemistry, 1981, v. 19, n. 5, p. 821, doi. 10.1002/qua.560190512
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- Article
Molecular orbital treatment of phenylfurans and bifurans.
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- International Journal of Quantum Chemistry, 1981, v. 19, n. 3, p. 383, doi. 10.1002/qua.560190303
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- Article
Closed-shell SCF- CI MO treatment of all-reactive electrons in complex heteroorganic molecules.
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- International Journal of Quantum Chemistry, 1979, v. 15, n. 1, p. 37, doi. 10.1002/qua.560150105
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- Article
Conformational preference and mechanism of decarboxylation of levodopa. A quantum dynamics/quantum mechanics study.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 16, p. 1966, doi. 10.1002/qua.24420
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- Article
Structure and cooperativity of the hydrogen bonds in sodium dihydrogen triacetate.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1394, doi. 10.1002/qua.24328
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- Article
On the electronic structure of transition-metal complexes II. Bonding characteristics in titanium chloride systems.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. 715, doi. 10.1002/qua.560280606
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- Article
Electronic structure of the peptide linkage. II. A molecular orbital treatment of the electronic spectra of benzohydroxamic acids.
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- International Journal of Quantum Chemistry, 1985, v. 27, n. 2, p. 115, doi. 10.1002/qua.560270203
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- Article
Electronic structure of the peptide linkage. I. Equilibrium geometry and electronic properties of formhydroxamic acid.
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- International Journal of Quantum Chemistry, 1984, v. 26, n. 2, p. 183, doi. 10.1002/qua.560260204
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- Publication type:
- Article
DFT investigation of sites of protonation of antitumor of 2-(4-aminophenyl)benzazoles in the gas phase and in solution.
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- International Journal of Quantum Chemistry, 2005, v. 103, n. 4, p. 449, doi. 10.1002/qua.20500
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- Article
Theoretical investigation of the proton affinities of benzazoles in the gas phase and in solution.
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- International Journal of Quantum Chemistry, 2005, v. 103, n. 3, p. 332, doi. 10.1002/qua.20482
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- Article
Electronic structure of some adenosine receptor antagonists: I. Equilibrium geometries, charge density distributions, and substituent effects.
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- International Journal of Quantum Chemistry, 2002, v. 87, n. 6, p. 389, doi. 10.1002/qua.10124
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- Article
Equilibrium geometry and gas-phase proton affinity of 2-thiouracil derivatives.
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- International Journal of Quantum Chemistry, 2002, v. 87, n. 6, p. 378, doi. 10.1002/qua.10122
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- Article