Works matching IS 16102940 AND DT 2018 AND VI 24 AND IP 6
Results: 20
Benchmark of different charges for prediction of the partitioning coefficient through the hydrophilic/lipophilic index.
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- Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3692-x
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On bond-critical points in QTAIM and weak interactions.
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- Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3684-x
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Insight into hydrogen bonds and characterization of interlayer spacing of hydrated graphene oxide.
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- Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3679-7
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Construction of a molecular structure model of mild-oxidized Chinese lignite using Gaussian09 based on data from FTIR, solid state <sup>13</sup>C-NMR.
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- Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3677-9
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Molecular dynamics simulation of the folding of single alkane chains with different lengths on single-walled carbon nanotubes and graphene.
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- Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3675-y
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Substituent effect of the stacking interaction between carbon monoxide and benzene.
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- Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3674-z
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Blue M2: an intermediate melanoidin studied via conceptual DFT.
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- Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3673-0
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Theoretical investigations into the intermolecular hydrogen-bonding interactions of N-(hydroxymethyl)acetamide dimers.
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- Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3672-1
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Simulating the unimolecular decomposition pathways of cyclotrimethylnitramine (RDX).
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- Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3669-9
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Electronic structure, mechanical and thermodynamic properties of BaPaO<sub>3</sub> under pressure.
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- Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3666-z
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Resonance bonding in XNgY (X = F, Cl, Br, I; Ng = Kr or Xe; Y = CN or NC) molecules: an NBO/NRT investigation.
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- Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3665-0
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A computational investigation on the antioxidant potential of myricetin 3,4′-di-O-α-L-rhamnopyranoside.
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- Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3663-2
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Microwave effects on NiMoS and CoMoS single-sheet catalysts.
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- Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3662-3
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Theoretical study of hydrogen storage in metal hydrides.
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- Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3661-4
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A study of the aromaticity of heteroannelated cyclooctatetraene derivatives.
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- Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3659-y
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Exploring the effect of oxygen-containing functional groups on the water-holding capacity of lignite.
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- Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3653-4
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In-silico analysis of substituent effect on the static first order hyperpolarizability of electron donating mono substituted Chalcone derivatives.
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- Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3650-7
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An improved stochastic fractal search algorithm for 3D protein structure prediction.
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- Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3644-5
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Mechanism for the depolymerization of cellulose under alkaline conditions.
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- Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3654-3
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In silico docking and molecular dynamics simulation of 3-dehydroquinate synthase (DHQS) from Mycobacterium tuberculosis.
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- Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3637-4
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