Works matching IS 16102940 AND DT 2017 AND VI 23 AND IP 2
Results: 34
Polymerization of chloro-p-xylylenes, quantum-chemical study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-016-3179-6
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Monte Carlo studies of two-dimensional polymer-solvent systems.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3216-0
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Application of dual descriptor to understand the activity of C u/ Z r O catalysts in the water gas shift reaction.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-016-3183-x
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Chlorophenol sorption on multi-walled carbon nanotubes: DFT modeling and structure-property relationship analysis.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-016-3204-9
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Investigation of graphene-based nanomaterial as nanocarrier for adsorption of paclitaxel anticancer drug: a molecular dynamics simulation study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3207-1
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A density functional theory investigation of the interaction of the tetraaqua calcium cation with bidentate carbonyl ligands.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3240-0
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Charge influence on the first dehydrogenation of methanol by Pt ( n = 1-3, q = 0, +1, −1): a computational study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3249-4
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Theoretical studies of some bimolecular reactions during the decomposition of CHNO: reactions between NO and nine intermediates.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3231-1
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Evaluating Minnesota 2006 density functionals against some challenging problems in DFT.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3213-3
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Modeling optical properties of polymer-solvent complexes: the chloroform influence on the P3HT and N2200 absorption spectra.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-016-3196-5
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Synthesis, characterization, and computational study of the supramolecular arrangement of a novel cinnamic acid derivative.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-016-3203-x
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Potential acetylcholinesterase inhibitors: molecular docking, molecular dynamics, and in silico prediction.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3228-9
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When does a functional correctly describe both the structure and the energy of the transition state?
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3229-8
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Density functional theory study of interactions between carbon monoxide and iron tetraaza macrocyclic complexes, FeTXTAA (X = −Cl, −OH, −OCH, −NH, and -NO).
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3250-y
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The 'sugar' coarse-grained DNA model.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3209-z
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Benchmarking DFT methods with small basis sets for the calculation of halogen-bond strengths.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3212-4
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Theoretical investigation of oligomer structure and optoelectronic properties for [4-(methoxyphenyl)acetonitrile] (n=1-5).
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3227-x
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Interactions of amino acids with aluminum octacarboxyphthalocyanine hydroxide. Experimental and DFT studies.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3222-2
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Methodological CASPT2 study of the valence excited states of an iron-porphyrin complex.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3226-y
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Evolution of methane density during melting in nanopores.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3211-5
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Mechanism of extractive/oxidative desulfurization using the ionic liquid inimidazole acetate: a computational study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3230-2
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Benchmark, DFT assessments, cooperativity, and energy decomposition analysis of the hydrogen bonds in HCN/HNC oligomeric complexes.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3235-x
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Reactivity of phosphorene with a 3d element trioxide (CrO) considering van der Waals molecular interactions: a DFT-D2 study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3225-z
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A joint theoretical and experimental characterization of two acene-thiophene derivatives.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3241-z
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A computational study on the role of noncovalent interactions in the stability of polymer/graphene nanocomposites.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3214-2
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Solvatochromic effect in absorption and emission spectra of star-shaped bipolar derivatives of 1,3,5-triazine and carbazole. A time-dependent density functional study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3234-y
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A computational modeling of Raman radial breathing-like mode frequencies of fullerene encapsulated inside single-walled carbon nanotubes.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3220-4
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The impact of viral RNA on the association free energies of capsid protein assembly: bacteriophage MS2 as a case study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3224-0
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New biochemical insight of conserved water molecules at catalytic and structural Zn ions in human matrix metalloproteinase-I: a study by MD-simulation.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3210-6
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Modifications of the chromophore of Spinach aptamer based on QM:MM calculations.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3232-0
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How the extra methylene group affects the ligation properties of Glu vs. Asp and Gln vs. Asn amino acids: a DFT/PCM study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3233-z
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Electron-phonon coupling effects on intrachain polaron recombination in conjugated polymers.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-016-3188-5
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Viscosity of heptane-toluene mixtures. Comparison of molecular dynamics and group contribution methods.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3223-1
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Polaron and bipolaron stability on paraphenylene polymers.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3215-1
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