Works matching IS 16102940 AND DT 2020 AND VI 26 AND IP 4
Results: 27
First-principles microkinetic analysis of dehydrogenation of cyclohexene on the Pt/Cu/Pt (111) surface.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-04363-y
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Theoretical research of molecular imprinted polymers formed from formaldehyde and methacrylic acid.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-04362-z
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Theoretical study of the reduction in sensitivity of copper azide following encapsulation in carbon nanotubes.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-04353-0
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Structural and electronic properties of nanosize semiconductor HfSin0/−/2− (n = 6–16) material: a double-hybrid density functional theory investigation.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-04352-1
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Characterization of the inhibition mechanism of a tissuefactor inhibiting single-chain variable fragment: a combined computational approach.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4350-7
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Monolayer Mo2C as anodes for magnesium-ion batteries.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4347-2
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Computational insight into polynitromethyl- and polydifluoroaminomethyl-substituted energetic derivatives of 2,3-dihydro pyrazino [2,3-e] [1, 2, 3, 4] tetrazine.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4346-3
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The Raman and IR vibration modes of metal pentazolate hydrates [Na(H2O)(N5)]·2H2O and [Mg(H2O)6(N5)2]·4H2O.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4345-4
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Molecular dynamics simulation of polystyrene copolymer with octyl short-chain branches in toluene.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4339-2
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Computational studies on nitro derivatives of BN indole as high energetic material.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4337-4
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Understanding the anticorrosive mechanism of a cross-linked supramolecular polymer for mild steel in the condensate water: comprehensive experimental, molecular docking, and molecular dynamics investigations.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4336-5
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Crack and its interaction with defects in Al coated with Cu50Zr50 metallic glass thin film: an MD simulation study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4335-6
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The mechanism of the ozonolysis on the surface of C70 fullerene: the electron localizability indicator study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4333-8
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The study of conformational changes in photosystem II during a charge separation.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4332-9
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Linear correlation models for the redox potential of organic molecules in aqueous solutions.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4331-x
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QM/MM investigation of substrate binding of subclass B3 metallo-β-lactamase SMB-1 from Serratia marcescents: insights into catalytic mechanism.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4330-y
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The influence of temperature and component proportion on stability, sensitivity, and mechanical properties of LLM-105/HMX co-crystals via molecular dynamics simulation.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4329-4
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Mechanical, electronic and stability properties of multi-walled beryllium oxide nanotubes and nanopeapods: a density functional theory study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4328-5
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Thermodynamics study of biokerosene from coconut and palm kernel oils and JP-8 aircraft fuels in the gas phase by the DFT method.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4327-6
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Two-dimensional MnC as a potential anode material for Na/K-ion batteries: a theoretical study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4326-7
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Interaction and selectivity of 14-crown-4 derivatives with Li+, Na+, and Mg2+ metal ions.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4325-8
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Electronic structure of hybrid pentaheptite carbon nanoflakes containing boron-nitrogen motifs.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4324-9
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First principle approach to elucidate transport properties through l-glutamic acid-based molecular devices using symmetrical electrodes.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4323-x
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The C-terminal domain of M. tuberculosis ECF sigma factor I (SigI) interferes in SigI-RNAP interaction.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4322-y
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Exploring the ring potential of 2,4-diaminopyrimidine derivatives towards the identification of novel caspase-1 inhibitors in Alzheimer's disease therapy.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4319-6
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Theoretical study of nitrogen, boron, and co-doped (B, N) armchair graphene nanoribbons.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4307-x
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Models for predicting impact sensitivity of energetic materials based on the trigger linkage hypothesis and Arrhenius kinetics.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-019-4269-z
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