Correction to: Gas-phase reaction of benzo[a]anthracene with hydroxyl radical in the atmosphere: products, oxidation mechanism, and kinetics.
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- 2019
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- Correction Notice
Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 2
Results: 25
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Molecular designing of four high performance pyrazine-based non-fullerene acceptor materials with naphthalene diimide-based small organic solar cells.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-019-3932-8
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- Article
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Foreword for the Festschrift on the occasion of the 60th birthday of Professor Pratim Kumar Chattaraj.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-019-3931-9
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4
Benchmark DFT studies on C-CN homolytic cleavage and screening the substitution effect on bond dissociation energy.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-019-3930-x
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5
3-Aminopropyltriethoxysilane-aided cross-linked chitosan membranes for gas separation: grand canonical Monte Carlo and molecular dynamics simulations.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-019-3929-3
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6
Correlation between molecular acidity (pK<sub>a</sub>) and vibrational spectroscopy.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-019-3928-4
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7
Structural, energetic, and vibrational properties of the homodimers of the silyl, germyl, and stannyl halides, (MH<sub>3</sub>X)<sub>2</sub> (M = Si, Ge, Sn; X = F, Cl, Br, I).
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-019-3927-5
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8
The prediction of intermolecular proton-transfer of guanine-cytosine base pair under the influence of fragments from decomposed MOFs.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-019-3926-6
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9
Segmented all-electron basis sets of triple zeta quality for the lanthanides: application to structure calculations of lanthanide monoxides.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-019-3924-8
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Mechanistic investigation of the atmospheric oxidation of bis(2-chloroethyl) ether (ClCH<sub>2</sub>CH<sub>2</sub>OCH<sub>2</sub>CH<sub>2</sub>Cl) by OH and NO<sub>3</sub> radicals and Cl atoms: a DFT approach.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-019-3923-9
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New types of organic semiconductors based on diketopyrrolopyrroles and 2,1,3-benzochalcogenadiazoles: a computational study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-019-3922-x
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12
How to design potent and selective DYRK1B inhibitors? Molecular modeling study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-018-3921-3
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13
Alkali ion influence on structure and stability of fibrillar amyloid-β oligomers.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-018-3920-4
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14
Proton disorder and elasticity of hexagonal ice and gas hydrates.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-018-3919-x
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Theoretical studies on a new series of 1,2,3,4-tetrazine 1,3-dioxide annulation with an imidazole ring or oxazole ring.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-018-3918-y
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Theoretical study of the reactions between arsenic and nitrogen oxides during coal combustion.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-018-3916-0
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17
Formation of metallacarboxylic acids through Hieber base reaction. A density functional theory study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-018-3915-1
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18
Chemical reactivity and adsorption properties of pro-carbazine anti-cancer drug on gallium-doped nanotubes: a quantum chemical study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-018-3914-2
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19
Learning the initial mechanical response of composite material: structure evolution and energy profile of a plastic bonded explosive under rapid loading.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-018-3913-3
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Molecular dynamics of combustion reactions in supercritical carbon dioxide. Part 4: boxed MD study of formyl radical dissociation and recombination.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-018-3912-4
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21
Improved GAFF2 parameters for fluorinated alkanes and mixed hydro- and fluorocarbons.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-018-3911-5
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Diels-Alder reactivities of cycloalkenediones with tetrazine.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-018-3909-z
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23
Revisiting the halogen bonding between phosphodiesterase type 5 and its inhibitors.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-018-3897-z
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Theoretical studies on the structures, material properties, and IR spectra of polymorphs of 3,4-bis(1H-5-tetrazolyl)furoxan.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-018-3896-0
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25
Methanol, ethanol, propanol, and butanol adsorption on H-ZSM-5 zeolite: an ONIOM study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-018-3894-2
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- Article