Works matching IS 16102940 AND DT 2020 AND VI 26 AND IP 12
Results: 24
Reaction mechanism of chloramphenicol with hydroxyl radicals for advanced oxidation processes using DFT calculations.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04616-w
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- Article
Structural, electronic, and optical properties of the gallium nitride semiconductor by means of the FP-LAPW method.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04614-y
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- Article
Polynitro-acetone, dimethyl ether, and dimethylamine: a series of potential green and powerful oxidants for propellants.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04613-z
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- Article
In-silico identification of adsorbent for separation of ethane/ethylene mixture.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04612-0
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- Article
Theoretical study of organic sensitizers based on 2, 6-diphenyl-4H-pyranylidene/1, 3, 4-oxadiazole for dye-sensitized solar cells.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04611-1
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Correction to: MEAM-based MD calculations of melting temperature for Fe.
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- 2020
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- Correction Notice
Improving the optical properties of [5] circulene with different electron donors and acceptor substitutions (push-pull system).
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04608-w
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- Article
External electric field reduces the explosive sensitivity: a theoretical investigation into the hydrogen transference kinetics of the NH2NO2∙∙∙H2O complex.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04607-x
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- Article
Halogen bonding interactions in the XC5H4N···YCF3 (X = CH3, H, Cl, CN, NO2; Y = Cl, Br, I) complexes.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04606-y
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- Article
Electrocatalysis of molecular oxygen reduction reaction at liquid-liquid interface and DFT computational study of proton transfer from the conjugate acid of 2,2′-dipyridylamineto oxygen.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04605-z
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- Article
Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04603-1
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- Article
Theoretical investigation on hydrogen bond interaction between adrenaline and hydrogen sulfide.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04602-2
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- Article
Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04600-4
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- Article
Molecular basis for drug repurposing to study the interface of the S protein in SARS-CoV-2 and human ACE2 through docking, characterization, and molecular dynamics for natural drug candidates.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04599-8
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- Article
DFT-based investigation of different properties for transition metal-doped germanium TMGen (TM = Ru, Rh; n = 1–20) clusters.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04598-9
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- Article
Theoretical study of α, β unsaturated carbonyl thiophene derivatives to investigate optoelectronic properties toward organic photovoltaics.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04597-w
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- Article
Strengthening mechanisms of graphene in copper matrix nanocomposites: A molecular dynamics study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04595-y
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- Article
Evaluation of the bound state energies of some diatomic molecules from the approximate solutions of the Schrodinger equation with Eckart plus inversely quadratic Yukawa potential.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04593-0
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- Article
Probing the structural, electronic, and adsorptive properties of Au16O2– clusters.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04589-w
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- Article
Embedded atom method potential for hydrogen on palladium surfaces.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04588-x
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- Article
Molecular approach about the effect of water on the electrochemical behaviour of Ag+ ions in urea-choline chloride-water mixture.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04587-y
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- Article
Study on the halogen bond and π-π stacking interaction between fluoro substituted iodobenzene and pyrazine.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04586-z
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- Article
Search for optimal monomers for fabricating active layers in thin-film composite osmosis membranes by conceptual density functional theory.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04578-z
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- Article
Amine-functionalized ionic liquids for CO2 capture.
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- Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04563-6
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- Article