Works matching IS 16102940 AND DT 2018 AND VI 24 AND IP 4
Results: 32
An extension of the Marcus equation: the Marcus potential energy function.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3633-8
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- Publication type:
- Article
A molecular dynamics study on Young’s modulus and tribology of carbon nanotube reinforced styrene-butadiene rubber.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3636-5
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- Publication type:
- Article
Foreword for Festschrift for Peter’s 80th birthday.
- Published in:
- 2018
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- Publication type:
- Editorial
Adsorption and dissociation of sulfur-based toxic gas molecules on silicene nanoribbons: a quest for high-performance gas sensors and catalysts.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3631-x
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- Publication type:
- Article
Probing the antioxidant potential of phloretin and phlorizin through a computational investigation.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3632-9
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- Publication type:
- Article
Amino acid adsorption on anatase (101) surface at vacuum and aqueous solution: a density functional study.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3641-8
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- Publication type:
- Article
Do dihydroxymagnesium carboxylates form Grignard-type reagents? A theoretical investigation on decarboxylative fragmentation.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3639-2
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- Publication type:
- Article
Theoretical investigation of the structures and properties of CL-20/DNB cocrystal and associated PBXs by molecular dynamics simulation.
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- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3638-3
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- Publication type:
- Article
Conformation of graphene folding around single-walled carbon nanotubes.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3630-y
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- Publication type:
- Article
DFT study of geometrical and vibrational features of a 3′,5′-deoxydisugar-monophosphate (dDSMP) DNA model in the presence of counterions and solvent.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3629-4
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- Publication type:
- Article
Ab initio study of polar and non-polar aprotic solvents effects on some 3-hydroxychromones and 3-hydroxyquinolones derivatives.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3628-5
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- Publication type:
- Article
The encapsulation of the gemcitabine anticancer drug into grapheme nest: a theoretical study.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3627-6
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- Publication type:
- Article
Theoretical study of the heats of formation, detonation properties, and bond dissociation energies of substituted bis-1,2,4-triazole compounds.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3626-7
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- Publication type:
- Article
Identification of a less toxic vinca alkaloid derivative for use as a chemotherapeutic agent, based on in silico structural insights and metabolic interactions with CYP3A4 and CYP3A5.
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- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3611-1
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- Publication type:
- Article
Reaction mechanism of organoselenium-catalyzed <italic>syn</italic>-dichlorination of alkenes: a DFT study.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3624-9
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- Publication type:
- Article
In silico study of carvone derivatives as potential neuraminidase inhibitors.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3619-6
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- Publication type:
- Article
Effect of grain boundary complexions on the deformation behavior of Ni bicrystal during bending creep.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3616-9
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- Publication type:
- Article
Diversity and motif conservation in protein 3D structural landscape: exploration by a new multivariate simulation method.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3614-y
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- Publication type:
- Article
Computational redesign of human respiratory syncytial virus epitope as therapeutic peptide vaccines against pediatric pneumonia.
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- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3613-z
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- Publication type:
- Article
The effect of Stone-Wales defects and roughness degree on the lubricity of graphene on gold surfaces.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3621-z
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- Publication type:
- Article
Insulin adsorption on functionalized silica surfaces: an accelerated molecular dynamics study.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3610-2
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- Publication type:
- Article
Molecular dynamics simulation and steered molecular dynamics simulation on irisin dimers.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3609-8
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- Publication type:
- Article
Noble gas supported boron-pentagonal clusters B<sub>5</sub>Ng<sub>n</sub><sup>3+</sup>: exploring the structures and bonding.
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- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3605-z
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- Publication type:
- Article
AFD: an application for bi-molecular interaction using axial frequency distribution.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3601-3
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- Publication type:
- Article
DFT study of the mechanisms of nonenzymatic DNA repair by phytophenolic antioxidants.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3599-6
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- Publication type:
- Article
Theoretical study of the electronic structure of mono-chloride of lanthanum molecule including spin-orbit coupling effect.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3579-x
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- Publication type:
- Article
Theoretical study of an anti-Markovnikov addition reaction catalyzed by β-cyclodextrin.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3595-x
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- Publication type:
- Article
Investigation of the interactions between 1-butyl-3-methylimidazolium-based ionic liquids and isobutylene using density functional theory.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3586-y
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- Publication type:
- Article
Ab initio scrutiny of endohedral C<sub>20</sub> fullerenes implanted in between gold electrodes.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3594-y
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- Publication type:
- Article
Insight into the interaction mechanism of human SGLT2 with its inhibitors: 3D-QSAR studies, homology modeling, and molecular docking and molecular dynamics simulations.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3582-2
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- Publication type:
- Article
Exploration of selected electronic characteristics of half-sandwich organoruthenium(II) β-diketonate complexes.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3598-7
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- Publication type:
- Article
DFT study of nano zinc/copper voltaic cells.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-017-3577-4
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- Publication type:
- Article