Works matching IS 16102940 AND DT 2020 AND VI 26 AND IP 7
Results: 27
Interaction investigation of single and multiple carbon monoxide molecules with Fe-, Ru-, and Os-doped single-walled carbon nanotubes by DFT study: applications to gas adsorption and detection nanomaterials.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04457-7
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Substituted triazolo-triazine derivatives as energetic materials: a computational investigation and assessment.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04455-9
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Theoretical determination of half-wave potentials for phenanthroline-, bipyridine-, acetylacetonate-, and glycinate-containing copper (II) complexes.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04453-x
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The strategy for improving the stability of nitroform derivatives—high-energetic oxidant based on hexanitroethane.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04451-z
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A density functional theory study of simplest nanocomposites formed by graphene oxide and polyvinyl alcohol: geometry, interaction energy and vibrational spectrum.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04447-9
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MEAM-based MD calculations of melting temperature for Fe.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04446-w
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Thermally induced stress in a nanoconfined gas medium.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04443-z
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Hydration and swelling: a theoretical investigation on the cooperativity effect of H-bonding interactions between p-hydroxy hydroxymethyl calix[4]/[5]arene and H2O by many-body interaction and density functional reactivity theory.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04442-0
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Study of p-(3-carboxy-1-adamantyl)-calix[4]arene with hydrogen bonds along the upper and lower rim by IR spectroscopy and DFT.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04441-1
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Mechanical response of nanoporous nickel investigated using molecular dynamics simulations.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04439-9
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An adaptive design approach for defects distribution modeling in materials from first-principle calculations.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04438-w
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Investigating greenhouse gas adsorption in MOFs SIFSIX-2-Cu, SIFSIX-2-Cu-i, and SIFSIX-3-Cu through computational studies.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04437-x
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Development and application of coarse-grained MARTINI model of skin lipid ceramide [AP].
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04435-z
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A linker of the proline-threonine repeating motif sequence is bimodal.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04434-0
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Studies on the interfacial behavior of DPPC/DPPG mixed monolayers in the presence of fluoxetine.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04433-1
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Atmospheric chemistry of CFCl2O2: a theoretical study on mechanisms and kinetics of the CFCl2O2 + ClO reaction.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04432-2
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Electronic investigation and spectroscopic analysis using DFT with the long-range dispersion correction on the six lowest conformers of 2.2.3-trimethyl pentane.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04430-4
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Fullerene-intercalated graphene nanocontainers for gas storage and sustained release.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04417-1
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Adenine based molecular junction as biosensor for detection of toxic phosgene gas.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04427-z
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Comparative investigation on the thermostability, sensitivity, and mechanical performance of RDX/HMX energetic cocrystal and its mixture.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04426-0
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A photocatalytic TiO2/graphene bilayer membrane design for water desalination: a molecular dynamic simulation.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04422-4
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Influence on the reactivity properties of the substitution by different halogens on the conjugated backbone of the 1,3,5-triaryl-2-pyrazoline skeleton in relation to the increasing alkyloxy chain length: a conceptual density functional theory study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04420-6
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Potential application of pristine and Al-doped graphyne-like BN nanosheet for detection of anticancer fluorouracil drug.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04429-x
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Theoretical investigation of nitrogen-rich high-energy-density materials based on furazan substituted s-triazine.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04414-4
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Tautomers of homophthalic anhydride in the ground and excited electronic states: analysis through energy, hardness and vibrational signatures.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04411-7
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Exciton effect in new generation of carbon nanotubes: graphdiyne nanotubes.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04401-9
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Fractional kinetics on thermal analysis: application to lumefantrine thermal decomposition.
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- Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04360-1
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