Browsing by Author Shevlin, S. A.

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Showing results 1 to 13 of 13
TitleAuthor(s)Issue Date
 
Advances in computational studies of energy materials
Journal:Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Catlow, C. R.A.Guo, Z. X.Miskufova, M.Shevlin, S. A.Smith, A. G.H.Sokol, A. A.Walsh, A.Wilson, D. J.Woodley, S. M.
2010
 
Calcium-based functionalization of carbon materials for CO<inf>2</inf> capture: A first-principles computational study
Journal:Journal of Physical Chemistry C
Cazorla, C.Shevlin, S. A.Guo, Z. X.
2011
 
Dehydrogenation mechanisms and thermodynamics of MNH<inf>2</inf>BH<inf>3</inf> (M = Li, Na) metal amidoboranes as predicted from first principles
Proceeding/Conference:Physical Chemistry Chemical Physics
Shevlin, S. A.Kerkeni, B.Guo, Z. X.
2011
 
Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials
Journal:Chemical Society Reviews
Shevlin, S. A.Guo, Z. X.
2009
 
First-principles study of the stability of calcium-decorated carbon nanostructures
Journal:Physical Review B (Condensed Matter and Materials Physics)
Cazorla, C.Shevlin, S. A.Guo, Z. X.
2010
 
High inertness of W@Si<inf>12</inf> cluster toward O<inf>2</inf> molecule
Journal:Physics Letters, Section A: General, Atomic and Solid State Physics
Li, S. F.Xue, XinlianZhai, HaoNie, XinchuangWang, FeiSun, Q.Jia, YuGuo, Z. X.Shevlin, S. A.
2012
 
High-capacity room-temperature hydrogen storage in carbon nanotubes via defect-modulated titanium doping
Journal:Journal of Physical Chemistry C
Shevlin, S. A.Guo, Z. X.
2008
 
Hydrogen sorption in defective hexagonal BN sheets and BN nanotubes
Journal:Physical Review B (Condensed Matter and Materials Physics)
Shevlin, S. A.Guo, Z. X.
2007
 
MgH<inf>2</inf> dehydrogenation thermodynamics: Nanostructuring and transition metal doping
Journal:Journal of Physical Chemistry C
Shevlin, S. A.Guo, Z. X.
2013
 
Multiscale simulation of onset plasticity during nanoindentation of Al (0 0 1) surface
Journal:Acta Materialia
Jin, J.Shevlin, S. A.Guo, Z. X.
2008
 
Structure and defect chemistry of low- and high-temperature phases of LiBH<inf>4</inf>
Journal:Journal of Physical Chemistry C
Shevlin, S. A.Cazorla, C.Guo, Z. X.
2012
 
Structure, optical properties and defects in nitride (III-V) nanoscale cage clusters
Journal:Physical Chemistry Chemical Physics
Shevlin, S. A.Guo, Z. X.Van Dam, H. J.J.Sherwood, P.Catlow, A. C.R.Sokol, A. A.Woodley, S. M.
2008
 
Transition-metal-doping-enhanced hydrogen storage in boron nitride systems
Journal:Applied Physics Letters
Shevlin, S. A.Guo, Z. X.
2006
Showing results 1 to 13 of 13