Morphology and optical response of carbon nanotubes functionalized by conjugated polymers
Journal of Physical Chemistry C
journal-article
Car-parrinello molecular dynamics simulations of tensile tests on Si〈001〉 nanowires
Journal of Physical Chemistry C
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Novel view on the mechanism of water-assisted proton transfer in the DNA bases: Bulk water hydration
Physical Chemistry Chemical Physics
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Hydration of nucleic acid bases: A Car-Parrinello molecular dynamics approach
Physical Chemistry Chemical Physics
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New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamics
Physical Chemistry Chemical Physics
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Efficient and accurate ab initio prediction of thermodynamic parameters for intermolecular complexes
Chemical Physics Letters
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Thio- versus oxo-derivatives of DNA bases: Theoretical study on possible mutagenic effect of sulfur atom
Journal of Sulfur Chemistry
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Are isolated nucleic acid bases really planar? A Car-Parrinello molecular dynamics study
Journal of Physical Chemistry B
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Electron correlated Ab initio study of amino group flexibility for improvement of molecular mechanics simulations on nucleic acid conformations and interactions
Journal of Biological Physics
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Systematic effect of benzo-annelation on oxo-hydroxy tautomerism of heterocyclic compounds. Experimental matrix-isolation and theoretical study