Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 1
Results: 28
Understanding the nature of bonding interactions in the carbonic acid dimers.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3907-1
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Functionalization of the transition metal oxides FeO, CoO, and NiO with alkali metal atoms decreases their ionization potentials by 3-5 eV.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3901-7
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Theoretical and conceptual DFT study of pnicogen- and halogen-bonded complexes of PH<sub>2</sub>X—-BrCl.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3905-3
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Theoretical calculations about nitro-substituted pyridine as high-energy-density compounds (HEDCs).
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3904-4
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Theoretical study on polynitro imidazo [4, 5-e] oxadiazolo [3, 4-b] pyrazine compounds.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3903-5
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Correction of diffusion calculations when using two types of non-rectangular simulation boxes in molecular simulations.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3910-6
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Thermochemistry and kinetic analysis for the conversion of furfural to valuable added products.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3908-0
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Fullerene-like boron nitride cages BxNy (x + y = 28): stabilities and electronic properties from density functional theory computation.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3902-6
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Geometries, stabilities, and magnetic properties of Co<sub>2</sub>B<sub>n</sub> (n = 1-10) clusters.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3906-2
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The symmetry breaking phenomenon in heteronine analogues due to the pseudo Jahn-Teller effect.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3900-8
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A QM/MM study on ethene and benzene oxidation using silica-supported chromium trioxide.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3899-x
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Computational study of metal complexes formed with EDTA, melatonin, and its main metabolites: implications in lead intoxication and clues to a plausible alternative treatment.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3898-y
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Theoretical study of the effects of modifying the structures of organic dyes based on N,N-alkylamine on their efficiencies as DSSC sensitizers.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3888-0
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The chalcogen bond in F<sub>2</sub>P(S)N⋅⋅⋅SX<sub>2</sub>, F<sub>2</sub>PNS⋅⋅⋅SX<sub>2</sub>, F<sub>2</sub>PSN⋅⋅⋅SX<sub>2</sub> (X = F, Cl, Br, OH, CH<sub>3</sub>, NH<sub>2</sub>) complexes
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3895-1
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Computational estimation of the acidities of purines and indoles.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3892-4
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Hydrogenation and hydration of carbon dioxide: a detailed characterization of the reaction mechanisms based on the reaction force and reaction electronic flux analyses.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3891-5
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Molecular dynamics simulation study of the effect of halothane on mixed DPPC/DPPE phospholipid membranes.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3890-6
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A simulation environment for polymeric nanoparticles based on multi-agent systems.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3889-z
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Electrostatic explanation of D1228V/H/N-induced c-Met resistance and sensitivity to type I and type II kinase inhibitors in targeted gastric cancer therapy.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3893-3
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Theoretical investigations on structures, stability, energetic performance, sensitivity, and mechanical properties of CL-20/TNT/HMX cocrystal explosives by molecular dynamics simulation.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3887-1
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Thermodynamics of helix formation in small peptides of varying length in vacuo, in implicit solvent, and in explicit solvent.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3886-2
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Structure and function prediction of arsenate reductase from Deinococcus indicus DR1.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3885-3
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Does the stability of the stacking motif surpass the planar motif in 2-amino-4-nitrophenol? — a CCSD(T) analysis.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3884-4
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Mechanistic study on the intramolecular oxa-[4 + 2] cycloaddition of substituted o-divinylbenzenes.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3883-5
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Shedding light on the electronic structure of [Ru(η<sup>6</sup>-C<sub>16</sub>H<sub>16</sub>)(NH<sub>3</sub>)<sub>3</sub>]<sup>2+</sup> complex: a computational insight.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3882-6
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An examination of the nature of localized molecular orbitals and their value in understanding various phenomena that occur in organic chemistry.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3880-8
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Perfluorinated compounds binding to estrogen receptor of different species: a molecular dynamic modeling.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3878-2
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Aluminum cluster for CO and O<sub>2</sub> adsorption.
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- Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3869-3
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