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Polyfuran-based chemical sensors: Identification of promising derivatives via DFT calculations and fully atomistic reactive molecular dynamics
(2020-12-05)
Organic polymers are promising materials for the design of active layers of chemical sensors. In this context, polyfuran (PF) derivatives have not been largely investigated, mainly due to stability problems and poorer ...
Atomic-level characterization and cilostazol affinity of poly(lactic acid) nanoparticles conjugated with differentially charged hydrophilic molecules
(Beilstein-Institut Zur Forderung der Chemischen Wissenschaften, 2018)
Nanotherapeutics is a promising field for numerous diseases and represents the forefront of modern medicine. In the present work, full atomistic computer simulations were applied to study poly(lactic acid) (PLA) nanoparticles ...
Probing The Accuracy Of Reactive And Non-reactive Force Fields To Describe Physical And Chemical Properties Of Graphene-oxide
(ELSEVIER SCIENCE BVAMSTERDAM, 2016)
On the unzipping of multiwalled carbon nanotubes
(Iop Publishing LtdBristolInglaterra, 2012)
On the unzipping mechanisms of carbon nanotubes: Insights from reactive molecular dynamics simulations
(2013-01-01)
Unzipping carbon nanotubes (CNTs) is considered one of the most promising approaches for the controlled and large-scale production of graphene nanoribbons (GNR). These structures are considered of great importance for the ...
On the unzipping mechanisms of carbon nanotubes: Insights from reactive molecular dynamics simulations
(2013-01-01)
Unzipping carbon nanotubes (CNTs) is considered one of the most promising approaches for the controlled and large-scale production of graphene nanoribbons (GNR). These structures are considered of great importance for the ...
Molecular vibrational constants and chemical bonding in five-membered heteratomic compounds
(1985)
By means of the force field and mean amplitudes of vibration of furan, thiophene, selenophene and tellurophene molecules, we have concluded that the ground-state aromaticity order in the series is thiophene > tellurophene ...
Controlled 3d Carbon Nanotube Structures By Plasma Welding
(WILEY-BLACKWELLHOBOKEN, 2016)
Graphene to graphane: a theoretical study
(Iop Publishing LtdBristolInglaterra, 2009)