Works matching IS 16102940 AND DT 2013 AND VI 19 AND IP 5
Results: 27
Three-dimensional effective mass Schrödinger equation: harmonic and Morse-type potential solutions.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2007, doi. 10.1007/s00894-012-1600-3
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- Article
Dissociation quenching using exceptional points.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 1959, doi. 10.1007/s00894-012-1556-3
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- Article
Investigation of the antioxidant properties of hyperjovinol A through its Cu(II) coordination ability.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2127, doi. 10.1007/s00894-012-1684-9
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- Article
Why is quercetin a better antioxidant than taxifolin? Theoretical study of mechanisms involving activated forms.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2165, doi. 10.1007/s00894-012-1732-5
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- Article
Structural characterization of the (MeSH) potential energy surface.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2173, doi. 10.1007/s00894-013-1765-4
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- Article
Assessing the quantum mechanical level of theory for prediction of linear and nonlinear optical properties of push-pull organic molecules.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2079, doi. 10.1007/s00894-012-1644-4
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- Article
Nature of halogen bonding. A study based on the topological analysis of the Laplacian of the electron charge density and an energy decomposition analysis.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2035, doi. 10.1007/s00894-012-1624-8
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- Article
Conformational analysis of lignin models: a chemometric approach.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2149, doi. 10.1007/s00894-012-1689-4
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- Article
Transition energy and potential energy curves for ionized inner-shell states of CO, O and N calculated by several inner-shell multiconfigurational approaches.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2027, doi. 10.1007/s00894-012-1622-x
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- Article
Structural elucidation of supramolecular alpha-cyclodextrin dimer/aliphatic monofunctional molecules complexes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2119, doi. 10.1007/s00894-012-1675-x
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- Article
Comparative theoretical study of the UV/Vis absorption spectra of styrylpyridine compounds using TD-DFT calculations.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2015, doi. 10.1007/s00894-012-1602-1
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- Publication type:
- Article
Structural, mechanical and electronic properties of nano-fibriform silica and its organic functionalization by dimethyl silane: a SCC-DFTB approach.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 1995, doi. 10.1007/s00894-012-1583-0
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- Publication type:
- Article
Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2097, doi. 10.1007/s00894-012-1674-y
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- Publication type:
- Article
Topological analysis of tetraphosphorus oxides (PO (n = 0-4)).
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2057, doi. 10.1007/s00894-012-1633-7
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- Publication type:
- Article
CO adsorption on polar surfaces of ZnO.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2069, doi. 10.1007/s00894-012-1636-4
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- Publication type:
- Article
Ab-initio study of anisotropic and chemical surface modifications of β-SiC nanowires.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2043, doi. 10.1007/s00894-012-1605-y
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- Publication type:
- Article
Theoretical study on electronic spectra and interaction in [Au]-L-[Au] (L = CF,Ag) complexes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 1973, doi. 10.1007/s00894-012-1570-5
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- Article
Theoretical study of the pH-dependent antioxidant properties of vitamin C.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 1945, doi. 10.1007/s00894-012-1465-5
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- Publication type:
- Article
DFT and MP2 study of the interaction between corannulene and alkali cations.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2049, doi. 10.1007/s00894-012-1632-8
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- Publication type:
- Article
Heavy periodane.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 1953, doi. 10.1007/s00894-012-1553-6
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- Article
Role of gold in a complex cascade reaction involving two electrocyclization steps.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 1981, doi. 10.1007/s00894-012-1558-1
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- Article
Computational study of Be using Piris natural orbital functionals.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 1967, doi. 10.1007/s00894-012-1548-3
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- Publication type:
- Article
Effect of stepwise microhydration on the methylammonium···phenol and ammonium···phenol interaction.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 1985, doi. 10.1007/s00894-012-1579-9
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- Article
XXXVII Congreso de Químicos Teóricos de Expresión Latina, Quitel 2011.
- Published in:
- 2013
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- Publication type:
- Editorial
Ethylene dimerization catalyzed by mixed phosphine-iminophosphorane nickel(II) complexes: a DFT investigation.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2107, doi. 10.1007/s00894-012-1631-9
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- Publication type:
- Article
Simulation of laser radiation effects on low dimensionality structures.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2091, doi. 10.1007/s00894-012-1658-y
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- Publication type:
- Article
Stability and electronic properties of 3D covalent organic frameworks.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2143, doi. 10.1007/s00894-012-1671-1
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- Publication type:
- Article