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Adsorption of H 2 O , N H 3 , CO, N O 2 , and NO on graphene: A first-principles study
Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of ${\mathrm{H}}_{2}\mathrm{O}$, $\mathrm{N}{\mathrm{H}}_{3}$, CO,Expand
From graphene to graphite : Electronic structure around the K point
Within a tight-binding approach we investigate how the electronic structure evolves from a single graphene layer into bulk graphite by computing the band structure of one, two, and three layers ofExpand
Correlation between severity of sleep apnea and upper airway morphology based on advanced anatomical and functional imaging.
It has been shown that a combination of the smallest cross-sectional area and the resistance together with the body mass index (BMI) form a set of markers that predict very well the severity of OSAHS in patients within this study and it is believed that these markers can be used to evaluate the outcome of an OSA HS treatment. Expand
Flow analyses in the lower airways: patient-specific model and boundary conditions.
This study presents a patient-specific approach where both the geometry and the boundary conditions (BC) are based on individual imaging methods using computed tomography (CT) using CFD, and it was possible to capture the pathological features of the respiratory system using the imaging and computational fluid dynamics techniques. Expand
Stacking order dependent electric field tuning of the band gap in graphene multilayers
The effect of different stacking order of graphene multilayers on the electric field induced band gap is investigated. We considered a positively charged top and a negatively charged back gate inExpand
Paramagnetic adsorbates on graphene: a charge transfer analysis
We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene. TheExpand
Water on graphene: Hydrophobicity and dipole moment using density functional theory
We apply density-functional theory to study the adsorption of water clusters on the surface of a graphene sheet and find i) graphene is highly hydrophobic and ii) adsorbed water has very littleExpand
Structural Transitions in Monolayer MoS2 by Lithium Adsorption
Based on first-principles calculations, we study the structural stability of the H and T phases of monolayer MoS2 upon Li doping. Our calculations demonstrate that it is possible to stabilize aExpand
A novel explanation for the increased conductivity in annealed Al-doped ZnO: an insight into migration of aluminum and displacement of zinc.
First-principles calculations show that the formed complex of AlZn and Zni corresponds to the origin of the Knight shifted peak (KS) the authors observe in 27Al NMR, and that such a complex is indeed energetically favoured over the isolated Al interstitial positions. Expand