Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 3
Results: 23
Theoretical studies on the coordination chemistry of phytosiderophores with special reference to Fe-nicotianamine complexes in graminaceous plants.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05065-3
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Computational analysis of the formation mechanisms of carbazoles.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05067-1
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Robustness of hydrogen bonding in the construction of supramolecular architectures in protonated perchlorate salts.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05064-4
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Mechanistic elucidation of the tandem Diels–Alder/(3 + 2) cycloadditions in the design and syntheses of heterosteroids.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05063-5
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Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05062-6
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The comparative study of structural, electronic, and optical properties of hydrogen peroxide and its dihydrate under pressures: first-principle calculations.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05061-7
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Identification of behenic acid as medicinal food for the diabetes mellitus: structure-based computational approach and molecular dynamics simulation studies.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05060-8
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Antiradical properties of curcumin, caffeic acid phenethyl ester, and chicoric acid: a DFT study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05056-4
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Metal oxide nanocage as drug delivery systems for Favipiravir, as an effective drug for the treatment of COVID-19: a computational study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05054-6
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The electronic properties and water desalination performance of a photocatalytic TiO<sub>2</sub>/MoS<sub>2</sub> nanocomposites bilayer membrane: a molecular dynamic simulation.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05053-7
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Strain-tuned mechanical, electronic, and optoelectronic properties of two-dimensional transition metal sulfides ZrS<sub>2</sub>: a first-principles study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05052-8
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In silico screening of potential β-secretase (BACE1) inhibitors from VIETHERB database.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05051-9
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Density functional theory studies on C<sub>20</sub> with substitutional Ti<sub>n</sub>N<sub>n</sub> impurities.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05050-w
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Theoretical investigations on stability, sensitivity, energetic performance, and mechanical properties of CL-20/TNAD cocrystal explosive by molecular dynamics method.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05049-3
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Polythiophene as a sensor model for chlorofluorocarbon, fluorine, and oxygen gas using DFT calculations.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05048-4
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Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05047-5
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Effects of interlayer spacing and oxidation degree of graphene oxide nanosheets on water permeation: a molecular dynamics study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05045-7
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Structural characteristics and chemical reactivity of gold-based clusters Au<sub>n</sub> (n = 16, 17) toward lone pairs.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05044-8
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Ab initio DFT simulation of electronic and magnetic properties of Ti<sub>n+1</sub> and FeTi<sub>n</sub> clusters.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05041-x
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Molecular dynamics study of three amino acids as corrosion inhibitor for copper in hydrochloric acid solution.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05038-6
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Investigation of interactions of doxorubicin with purine nucleobases by molecular modeling.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05031-z
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Influence of elemental composition on structural, thermal and hydration behavior of gold-silver bimetallic nanoparticles.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05025-x
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Simulating chalcogen bonding using molecular mechanics: a pseudoatom approach to model ebselen.
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- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-021-05023-5
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