Works matching IS 16102940 AND DT 2020 AND VI 26 AND IP 11
Results: 39
Mechanisms of ethyne oxidation catalyzed by LMnO<sub>3</sub> (L = O<sup>−</sup>, Cl, NPH<sub>3</sub>, CH<sub>3</sub>, and Cp): a density functional theory study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04569-0
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Reactive molecular dynamics simulation of thermal decomposition for nitromethane/nano-aluminum composites.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04562-7
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Atomistic liquid crystalline structures of discotic bent-core-like mesogens formed by hydrogen bonding and interchain interactions.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04561-8
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Prediction of injection molding parameters for symmetric spur gear.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04560-9
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A molecular dynamics study on the thermal properties of carbon-based gold nanoparticles.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04559-2
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Identification of promising molecules against MurD ligase from Acinetobacter baumannii: insights from comparative protein modelling, virtual screening, molecular dynamics simulations and MM/PBSA analysis.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04557-4
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Theoretical studies on oxadiazole-based layer stacking nitrogen-rich high-performance insensitive energetic materials.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04555-6
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In silico strategy for detailing the binding modes of a novel family of peptides proven as ghrelin receptor agonists.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04553-8
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Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes?
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04548-5
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Theoretical characterization of the shikimate 5-dehydrogenase reaction from Mycobacterium tuberculosis by hybrid QC/MM simulations and quantum chemical descriptors.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04536-9
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Overlap properties of chemical bonds in generic systems including unusual bonding situations.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04535-w
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A comparison study of C19T (T = C, Cr, Ti, Fe, and Ni) nanocages by first-principle DFT calculation for removal of ozone-destroyer pollutants.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04532-z
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Nonlinear optical properties and spectroscopic characterization of Y-shaped polymer using quantum chemical approach.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04517-y
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Reliability of semiempirical and DFTB methods for the global optimization of the structures of nanoclusters.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04484-4
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Mutual influence of tetrel and halogen bonds between XCN (X=Cl, Br) and 4-TF<sub>3</sub>-pyridine (T=C, Si, Ge)
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04596-x
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Formation of supramolecular synthons in the crystalline structure of the dinitrosyl iron complexes with aliphatic thiourea ligands.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04594-z
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Halogen bonds and other noncovalent interactions in the crystal structures of trans-1,2-diiodo alkenes: an ab initio and QTAIM study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04591-2
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Polyaniline emeraldine salt as selective electrochemical sensor for HBr over HCl: a systematic density functional theory study through oligomer approach.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04590-3
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A MEDT computational study of the mechanism, reactivity and selectivity of non-polar [3+2] cycloaddition between quinazoline-3-oxide and methyl 3-methoxyacrylate.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04585-0
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DFT study of the influence of impurities on the structural, electronic, optoelectronic, and nonlinear optical properties of graphene nanosheet functionalized by the carboxyl group –COOH.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04592-1
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Molecular modeling and computational study of the chiral-dependent structures and properties of the self-assembling diphenylalanine peptide nanotubes, containing water molecules.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04564-5
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A theoretical investigation into novel germylenes: effects of nitrogen substitution on stability and multiplicity.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04570-7
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New pathways of stability for NHCs derived from azole, di-azole, n-tetrazole, and ab-tetrazole, by DFT.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04575-2
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Infrared spectra of PEHA molecule and its resistance to oxidation in water and methanol media at 298.15 K: solvent cluster size dependency.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04584-1
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The antioxidant capacity of an imidazole alkaloids family through single-electron transfer reactions.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04583-2
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Gas separation using graphene nanosheet: insights from theory and simulation.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04581-4
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Phase stability, brittle-ductile transition, and electronic structures of the TiAl alloying with Fe, Ru, Ge, and Sn: a first-principle investigation.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04579-y
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Halogen bonds on substituted dibromonitrobenzene derivatives.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04566-3
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Computational study on the mechanism of the reaction of benzenesulfonyl azides with oxabicyclic alkenes.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04582-3
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Molecular modification approach on kojic acid derivatives as antioxidants related to ascorbic acid.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04580-5
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van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04577-0
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Application of a quantum genetic algorithm and QTAIM analysis in the study of structural and electronic properties of neutral bimetallic clusters Na<sub>x</sub>Li<sub>y</sub> (4 ≤ x + y ≤ 10)
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04576-1
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On the Ruhemann’s Purple electronic spectrum: the role of torsion angle and coordination with Zn(II)
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04572-5
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GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04571-6
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The conformational change of Plukenetia conophora oil derivatives and their acidic resistance, intra-fragment interactions, stability in different solvent media.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04574-3
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Eigensolution techniques, expectation values and Fisher information of Wei potential function.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04573-4
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Adsorption of acetylene on Sn-doped Ni(111) surfaces: a density functional study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04568-1
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Photoinduced degradation of indigo carmine: insights from a computational investigation.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04567-2
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Design of novel molecules with considerable optical properties based on polymer of BODIPY molecules.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04565-4
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