Works matching IS 16102940 AND DT 2017 AND VI 23 AND IP 1
Results: 33
A theoretical study of the inhibition effect of PAMAM molecule on silica scale.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-017-3208-0
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Reliable prediction of adsorption isotherms via genetic algorithm molecular simulation.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-017-3206-2
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Theoretical characterization on photoelectric properties of benzothiadiazole- and fluorene-based small molecule acceptor materials for the organic photovoltaics.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3205-8
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Modeling of low temperature adsorption of hydrogen in carbon nanopores.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3202-y
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Application of semiempirical electronic structure theory to compute the force generated by a single surface-mounted switchable rotaxane.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3201-z
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Well-defined linear Au<sub>n</sub> (n = 2–4) chains encapsulated in SWCNTs: a DFT study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3200-0
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Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water molecules.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3199-2
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Enhanced visible-light response of metal-free doped bulk h-BN as potential efficient photocatalyst: a computational study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3198-3
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DFT study on the effects of catalysis by β-cyclodextrin in the reaction of p-nitrophenyl acetate.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3197-4
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DFT and TDDFT investigation of the Schiff base formed by tacrine and saccharin.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3195-6
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DFT study of water adsorption on lignite molecule surface.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3194-7
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Theoretical insights into the effects of molar ratios on stabilities, mechanical properties, and detonation performance of CL-20/HMX cocrystal explosives by molecular dynamics simulation.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3193-8
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Docking and molecular dynamics studies on triclosan derivatives binding to FabI.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3192-9
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Methylenecyclopropene: local vision of the first <sup>1</sup>B<sub>2</sub> excited state.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3191-x
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A quantum chemistry evaluation of the stereochemical activity of the lone pair in Pb<sup>II</sup> complexes with sequestering ligands.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3190-y
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Computational identification of novel entry inhibitor scaffolds mimicking primary receptor CD4 of HIV-1 gp120.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3189-4
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Interactions of calcium with the external surfaces of fullerenes and endofullerenes doped with radioactive sodium iodide.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3187-6
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Mechanisms for nickel(0)/N-heterocyclic carbene-catalyzed intramolecular alkene hydroacylation: insights from a DFT study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3186-7
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Octopus: a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targets.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3184-9
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Comparative simulation study of chemical synthesis of functional DADNE material.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3182-y
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How do halogen bonds (S–O⋯I, N–O⋯I and C–O⋯I) and halogen–halogen contacts (C–I⋯I–C, C–F⋯F–C) subsist in crystal structures? A quantum chemical insight.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3181-z
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Reactivity and regioselectivity in reactions of methyl and ethyl azides with cyclooctynes: activation strain model and energy decomposition analysis.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3178-7
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Atomistic study of mono/multi-atomic vacancy defects on the mechanical characterization of boron-doped graphene sheets.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3176-9
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Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3175-x
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Molecular dynamics study of nitrogen diffusion in nanocrystalline iron.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3174-y
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Simulation of NMR chemical shifts in heterocycles: a method evaluation.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3172-0
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Identification of lead BAY60-7550 analogues as potential inhibitors that utilize the hydrophobic groove in PDE2A: a molecular dynamics simulation study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3171-1
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Insight into electrostatic initiation of nitramine explosives.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3163-1
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Synthesis and theoretical studies on nitrogen-rich salts of bis[4-nitraminofurazanyl-3-azoxy]azofurazan (ADNAAF)
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3145-3
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A theoretical study of the diastereoselective allylation of aldehydes with new chiral allylsilanes.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3173-z
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SEI-forming electrolyte additives for lithium-ion batteries: development and benchmarking of computational approaches.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3180-0
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A DFT computational study of the molecular mechanism of [3 + 2] cycloaddition reactions between nitroethene and benzonitrile N-oxides.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3185-8
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Chemotherapeutic drug selectivity between wild-type and mutant BRaf kinases in colon cancer.
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- Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3177-8
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