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Noncovalent functionalization of carbon nanotubes and graphene with tetraphenylporphyrins: stability and optical properties from ab initio calculations
(Journal of Materials Science, 2014-11)
The stability, electronic, and optical properties of single-walled carbon nanotubes (CNTs) and graphene non-covalently functionalized with free-base tetraphenylporphyrin (TPP) molecules is addressed by density functional ...
On the performance of van der Waals corrected-density functional theory in describing the atomic hydrogen physisorption on graphite
(Elsevier Science, 2010-11)
The atomic hydrogen physisorption on graphite was studied using the hydrogen-coronene model system and the van der Waals corrected-density functional theory (DFT + vdW). The results show that H preferentially occupies the ...
Cooperative Chemisorption-Induced Physisorption of CO2 Molecules by Metal-Organic Chains
(American Chemical Society, 2015-11)
Effective CO2 capture and reduction can be achieved through a molecularscale understanding of interaction of CO2 molecules with chemically active sites and thecooperative effects they induce in functional materials. ...
Expansion or contraction of slit pores due to gas uptake
(Springer/Plenum Publishers, 2011-02)
Adsorption inside a slit pore of flexible width w is explored, with a focus on how w varies as a function of the external pressure P of a gas in equilibrium with the adsorbate within the pore. The analysis is first carried ...
Prediction of the hydrogen storage capacity of carbon nanoscrolls
(American Physical SocCollege PkEUA, 2007)
Hydrogen storage in carbon nanoscrolls: An atomistic molecular dynamics study
(Elsevier Science BvAmsterdamHolanda, 2007)
On the use of the Dubinin-Radushkevich equation to distinguish between physical and chemical adsorption at the solid-water interface
(Elsevier, 2021-03)
Defining the binding mode of ions and molecules at the solid-water interface is a key step to predict their reactivity. The Dubinin-Radushkevich (D-R) equation has been used in thousands of investigations to define if there ...