Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 6
Results: 44
A new active learning approach for adsorbate–substrate structural elucidation in silico.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05173-0
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Atenolol-imprinted polymer: a DFT study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05171-2
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Spectroscopic constants and anharmonic force field of dithioformic acid and its isomers: a theoretical study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05166-z
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Aggregation behavior of partially contacted graphene sheets in six-carbon alkanes: all-atom molecular dynamics simulation.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05164-1
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The effects of electronic structures of two non-fullerene systems on their photovoltaic performances.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05163-2
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Theoretical study of electronic and nonlinear optical properties of novel graphenylene-based materials with donor–acceptor frameworks.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05162-3
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S<sub>N</sub>2 versus E2 reactions in a complex microsolvated environment: theoretical analysis of the equilibrium and activation steps of a nucleophilic fluorination.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05160-5
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Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05159-y
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Fundamental mechanisms of hexagonal boron nitride sensing of dopamine, tryptophan, ascorbic acid, and uric acid by first-principles study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05158-z
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Ab-initio study of the electronic structure of LaF including spin–orbit coupling.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05157-0
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Molecular dynamics study of the thermal behavior of ammonia refrigerant in the presence of copper nanoparticles at different volume ratios and initial temperatures.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05156-1
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Unraveling the effects of interface orientation and crystallography on the deformation mechanisms of accumulative roll-bonded Cu-Nb–multilayered nanocomposites using molecular dynamics.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05155-2
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Simultaneous catalytic oxidation of elemental mercury and arsine over CeO<sub>2</sub>(111) surface: a density functional theory study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05153-4
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A DFT study on the structure activity relationship of the natural xanthotoxin-based pharmaceutical cocrystals.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05152-5
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Magnesium oxide nanotube as a promising material for detection of methamphetamine drug: theoretical study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05151-6
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Theoretical insights into effect of surface composition of Pt-Ru bimetallic catalysts on CH<sub>3</sub>OH oxidation: mechanistic considerations.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05150-7
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A computationally affordable approach for accurate prediction of the binding affinity of JAK2 inhibitors.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05149-0
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In silico and in vitro study of Mycobacterium tuberculosis H37Rv uncharacterized protein (RipD): an insight on tuberculosis therapeutics.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05148-1
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Electronic sensors for alkali and alkaline earth cations based on Fullerene-C60 and silicon doped on C60 nanocages: a computational study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05147-2
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Insights into the value of statistical models, solvent, and relativistic effects for investigating Re complexes of 2-(4′-aminophenyl)benzothiazole: a potential spectroscopic probe.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05146-3
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Molecular dynamics simulations of structure and dynamics in aqueous solution of neutral and ionized derivatives of poly(vinyl amine): methyl, n-propyl, and iso-propyl substitutions.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05139-2
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Indole alkaloids as potential candidates against COVID-19: an in silico study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05137-4
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The loading speed facilitating stress relaxation behaviors of surface-modified silicon: a molecular dynamics study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05136-5
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Rethinking the MtInhA tertiary and quaternary structure flexibility: a molecular dynamics view.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05135-6
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Repurposing the natural compounds as potential therapeutic agents for COVID-19 based on the molecular docking study of the main protease and the receptor-binding domain of spike protein.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05138-3
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DFT exploration of adsorptive performances of borophene to small sulfur-containing gases.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05145-4
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2D phosphorus carbide as promising anode materials for Na/K-ion batteries from first-principles study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05144-5
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Virtual screening of PEBP1 inhibitors by combining 2D/3D-QSAR analysis, hologram QSAR, homology modeling, molecular docking analysis, and molecular dynamic simulations.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05143-6
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Enhancement of NLO properties of supersalt (Al(BH<sub>4</sub>)<sub>3</sub>)-doped graphene: a DFT study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05141-8
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A new quinolinone-chalcone hybrid with potential antibacterial and herbicidal properties using in silico approaches.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05140-9
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Determination of elastic constants of functionalized graphene-based epoxy nanocomposites: a molecular modeling and MD simulation study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05134-7
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ProMoCell and ProModb: Web services for analyzing interaction-based functionally localized protein modules in a cell.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05133-8
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Discovery of novel targets and mechanisms of MEK inhibitor Selumetinib for LGG treatment based on molecular docking and molecular dynamics simulation.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05132-9
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Integrated virtual screening and molecular dynamics simulation revealed promising drug candidates of p53-MDM2 interaction.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05131-w
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Nucleation parameters of SPC/E and TIP4P/2005 water vapor measured in NPT molecular dynamics simulations.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05130-x
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Ab initio study of superoxide dismutase (SOD) and catalase activity of EUK-134.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05129-4
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Effect of Pt cluster size on CO<sub>2</sub> adsorption and activation on (110) and (100) γ-alumina surfaces: insights from DFT using a periodic boundary approach.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05126-7
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The influence of the oxygen vacancies on the Pt/TiO2 single-atom catalyst—a DFT study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05123-w
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Cephalexin degradation initiated by OH radicals: theoretical prediction of the mechanisms and the toxicity of byproducts.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05121-y
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The interaction between H and CH<sub>3</sub> of adsorption on the diamond (100)-2 × 1 surface based on DFT Calculations.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05119-6
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DFT investigations of AgMC<sub>7</sub>H<sub>10</sub>N<sub>2</sub> (M = Cl, Br, and I) metal organic molecules: NMR, optoelectronic, and transport properties.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05114-x
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Effect of new DFT methods on spectroscopy and NLO analysis of 2-Bromo-5-nitrothiozole and nitrosodimethylamine.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05112-z
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Co(II), Ni(II), and Zn(II) complexes based on new hybrid imine-pyrazole ligands: structural, spectroscopic, and electronic properties.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05109-8
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Improving 1-propanol force field: a new methodology.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05089-9
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