Search Results - "Shevlin, S. A"

Advances in computational studies of energy materials by 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.

“…We review recent developments and applications of computational modelling techniques in the field of materials for energy technologies including hydrogen…”
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Multiscale simulation of onset plasticity during nanoindentation of Al (0 0 1) surface by Jin, J., Shevlin, S.A., Guo, Z.X.

“…The onset of plasticity in crystalline materials is important to the fundamental understanding of plastic deformation and the development of precision devices…”
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MgH2 Dehydrogenation Thermodynamics: Nanostructuring and Transition Metal Doping by Shevlin, S. A., Guo, Z. X.

“…Controversy currently exists as to the true effects of nanostructuring and transition-metal doping on the dehydrogenation of MgH2. Following extensive data…”
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Structure, optical properties and defects in nitride (III-V) nanoscale cage clusters by Shevlin, S A, Guo, Z X, van Dam, H J J, Sherwood, P, A Catlow, C R, Sokol, A A, Woodley, S M

“…Density Functional Theory calculations are reported on cage structured BN, AlN, GaN and InN sub- and low nanosize stoichiometric clusters, including two…”
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Electronic and Optical Properties of Doped and Undoped (TiO2) n Nanoparticles by Shevlin, S. A, Woodley, S. M

“…The geometry and electronic structure of bare and anion-doped nanoscale (TiO2) n clusters, where n = 1, 2, 3, 4, 5, 6, 7, 10, and 13, were calculated using…”
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Calcium-Based Functionalization of Carbon Materials for CO2 Capture: A First-Principles Computational Study by Cazorla, C, Shevlin, S. A, Guo, Z. X

“…We report a first-principles study of a CO2 gas-sorbent material consisting of calcium atoms and carbon-based nanostructures. In the low gas pressure regime,…”
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High-Capacity Room-Temperature Hydrogen Storage in Carbon Nanotubes via Defect-Modulated Titanium Doping by Shevlin, S. A, Guo, Z. X

“…Carbon materials have been at the forefront of hydrogen storage research. However, without improvements in the hydrogen binding strength, as provided by…”
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Structure and Defect Chemistry of Low- and High-Temperature Phases of LiBH4 by Shevlin, S. A, Cazorla, C, Guo, Z. X

“…Density functional theory simulations were performed to resolve the recent controversy regarding the crystal structure of the low-temperature and…”
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Hydrogen sorption in defective hexagonal BN sheets and BN nanotubes by Shevlin, S. A., Guo, Z. X.

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First-principles study of the stability of calcium-decorated carbon nanostructures by Cazorla, C., Shevlin, S. A., Guo, Z. X.

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Transition-metal-doping-enhanced hydrogen storage in boron nitride systems by Shevlin, S. A., Guo, Z. X.

“…The authors perform spin-polarized density functional theory simulations on the 3d transition metal (TM) series (Sc to Fe) doped system borazine (B3N3H6). The…”
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Structure and Defect Chemistry of Low- and High-Temperature Phases of LiBH 4 by Shevlin, S. A., Cazorla, C., Guo, Z. X.

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MgH 2 Dehydrogenation Thermodynamics: Nanostructuring and Transition Metal Doping by Shevlin, S. A., Guo, Z. X.

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Modeling of the β-SiC(001) (3×2) surface reconstruction by Shevlin, S.A, Fisher, A.J

“…We calculate the total energies, geometries and electronic structure for two competing models of the silicon-rich (3×2) reconstruction of the β-SiC(001)…”
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Calcium-Based Functionalization of Carbon Materials for CO 2 Capture: A First-Principles Computational Study by Cazorla, C., Shevlin, S. A., Guo, Z. X.

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Transition-metal-doping-enhanced hydrogen storagein boron nitride systems by Shevlin, S. A., Guo, Z. X.

“…The authors perform spin-polarized density functional theory simulations on the 3 d transition metal (TM) series (Sc to Fe) doped system borazine ( B 3 N 3 H 6…”
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Ab initio design of high-k dielectrics : LaxY1-xAlO3 by SHEVLIN, Stephen A, CURIONI, Alessandro, ANDREONI, Wanda

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High inertness of Wi12 cluster toward O2 molecule by Li, S F, Xue, Xinlian, Zhai, Hao, Nie, Xinchuang, Wang, Fei, Sun, Q, Jia, Yu, Guo, Z X, Shevlin, SA

“…The geometry, electronic structure, and reactivity with O2 molecules of an isolated Wi12 cluster have been investigated by first principles simulations. The…”
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Modeling of the β-SiC(001) (3 × 2) surface reconstruction by SHEVLIN, S. A, FISHER, A. J

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Modeling the series of (n x 2) Si-rich reconstructions of beta-SiC(001): a prospective atomic wire? by Shevlin, S. A, Fisher, A. J, Hernandez, E

“…We perform ab initio plane wave supercell density functional calculations on three candidate models of the (3 x 2) reconstruction of the beta-SiC(001) surface…”
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