Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 9
Results: 31
Tailoring epoxy coating with acetoxime derivative of zinc for advanced anticorrosive performance on mild steel: experimental and computational insights.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05705-2
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An adsorption isotherm identification method based on CNN-LSTM neural network.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05704-3
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The crucial role of Y109 and R162 as catalytic residues of nanoKAZ: insights from molecular docking, molecular dynamics simulation, and quantum chemical investigations.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05703-4
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Computational insight towards the binding affinity and participation of aliphatic unsaturated sidearms of aza-18-crown-6 extractants for Sr<sup>2+</sup> encapsulation in different solvent medium.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05701-6
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A DFT study on non-enzymatic degradations of anti-tuberculosis drug isoniazid.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05700-7
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Nanoscale friction behavior and deformation during copper chemical mechanical polishing process.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05699-x
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Ab initio study of structural, mechanical and electronic properties of 3d transitional metal carbide in cubic rocksalt (rs), zincblende (zb), and cesium chloride (cc) structures by using LDA and GGA Approximation.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05698-y
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CO to formaldehyde transformation study on pristine and Au-modified BaTiO<sub>3</sub>(001) through DFT calculations.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05697-z
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The FP-LAPW/GAM-MPW1K approach: a reliable abinitio method for calculating the band gap of II-VI semiconductors monochalcogenides.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05696-0
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A semiempirical method optimized for modeling proteins.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05695-1
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The co-adsorption of sulfate and metal ions on Al-doped graphene: a first principles study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05694-2
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A DFT investigation of the catalytic oxidation of benzyl alcohol using graphene oxide.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05693-3
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Penetration resistance of graphene oxide/epoxy resin coating—A molecular dynamics investigation.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05691-5
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In silico investigation of a novel anti-EGFR scFv-IL-24 fusion protein induces apoptosis in malignant cells.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05690-6
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Fractal nature of benzene stacking interactions.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05689-z
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Explaining the selectivities and the mechanism of [3+2] cycloloaddition reaction between isoalantolactone and diazocyclopropane.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05688-0
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DFT analysis of the adsorption of bisphenol A (BPA) on pristine and oxidized phosphorene.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05687-1
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Theoretical investigation of adsorption characteristics of typical additives for zinc electroplating.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05686-2
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Tweaking the conjugation effects on a pair of new triazene compounds by targeted deprotonation: a spectroscopic and theoretical overview.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05685-3
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Effect of solvents on intra- and inter-molecular interactions of oligothiophenes.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05684-4
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Adsorption behavior of O<sub>2</sub> on U–Nb surface: a first-principles study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05683-5
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Investigation of catalytic activity of metal doped nanocages (Ni-C<sub>72</sub> and Ni-Al<sub>36</sub>P<sub>36</sub>) for ozone decomposition to oxygen molecules.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05682-6
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Analysis of the initial reaction mechanism of TKX-50 based on Raman intensity.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05681-7
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Molecular design of D–π–A–π–D small molecule donor materials with narrow energy gap for organic solar cells applications.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05680-8
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Electronic, optical and spectroscopic properties of N-dialkyl-imidazolium hexafluorophosphate (C<sub>N</sub>MIM.PF<sub>6</sub>) ionic liquid crystal molecules investigated by computational methods.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05672-8
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Möbius carbon nanobelts interacting with heavy metal nanoclusters.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05669-3
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A molecular electron density theory study of asymmetric Diels–Alder [4 + 2] reaction's mechanism of furan with three substituted alkynes (5-R substituted-3-(3-(phenylsulfonyl)-propioloyl)-oxazolidin-2-one).
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05665-7
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Role of graphene in scavenging methyl cations: a DFT study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05662-w
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Reactive molecular dynamics simulations on the decomposition process of 1,3,5-trinitro-1,3,5-triazine crystal under high temperatures and pressure.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05656-8
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Development and application of fragment-based de novo inhibitor design approaches against Plasmodium falciparum GST.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05650-0
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Uncovering the interactions between PME and PMEI at the gene and protein levels: Implications for the design of specific PMEI.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05644-y
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