Works matching IS 16102940 AND DT 2018 AND VI 24 AND IP 2
Results: 8
Biologically important conformational features of DNA as interpreted by quantum mechanics and molecular mechanics computations of its simple fragments.
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- Journal of Molecular Modeling, 2018, v. 24, n. 2, p. 0, doi. 10.1007/s00894-018-3589-8
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DFT studies of hydrocarbon combustion on metal surfaces.
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- Journal of Molecular Modeling, 2018, v. 24, n. 2, p. 0, doi. 10.1007/s00894-018-3585-z
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Molecular modeling of immersion optical clearing of biological tissues.
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- Journal of Molecular Modeling, 2018, v. 24, n. 2, p. 0, doi. 10.1007/s00894-018-3584-0
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Influence of defect locations and nitrogen doping configurations on the mechanical properties of armchair graphene nanoribbons.
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- Journal of Molecular Modeling, 2018, v. 24, n. 2, p. 0, doi. 10.1007/s00894-018-3581-3
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Theoretical insight into reaction mechanisms of 2,4-dinitroanisole with hydroxyl radicals for advanced oxidation processes.
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- Journal of Molecular Modeling, 2018, v. 24, n. 2, p. 0, doi. 10.1007/s00894-018-3580-4
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Assessment of ten density functionals through the use of local hyper-softness to get insights about the catalytic activity.
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- Journal of Molecular Modeling, 2018, v. 24, n. 2, p. 0, doi. 10.1007/s00894-017-3576-5
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Theoretical descriptions of novel triplet germylenes M<sub>1</sub>-Ge-M<sub>2</sub>-M<sub>3</sub> (M<sub>1</sub> = H, Li, Na, K; M<sub>2</sub> = Be, Mg, Ca; M<sub>3</sub> = H, F, Cl, Br).
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- Journal of Molecular Modeling, 2018, v. 24, n. 2, p. 0, doi. 10.1007/s00894-017-3575-6
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Electronic and optical properties of functionalized zigzag ZnO nanotubes.
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- Journal of Molecular Modeling, 2018, v. 24, n. 2, p. 0, doi. 10.1007/s00894-017-3556-9
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