S. Shevlin

发表

Ab initio design of high-k dielectrics: La(x)Y1-xAlO3.

A. Curioni, W. Andreoni, S. Shevlin, 2005, Physical review letters.

Strain and orientation modulated bandgaps and effective masses of phosphorene nanoribbons.

Xiaoyu Han, Zhengxiao Guo, S. Shevlin, 2014, Nano letters.

Advances in computational studies of energy materials

M Miskufova, A. Walsh, D. Wilson, 2010, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

Band alignment of rutile and anatase TiO₂.

A. Walsh, I. Parkin, S. Shevlin, 2013, Nature materials.

Structure, optical properties and defects in nitride (III-V) nanoscale cage clusters.

Z. Guo, S. Shevlin, S. Woodley, 2008, Physical chemistry chemical physics : PCCP.

Efficient visible light-driven water oxidation and proton reduction by an ordered covalent triazine-based framework

Zhengxiao Guo, S. Shevlin, Junwang Tang, 2018 .

A Metal-Free Oxygenated Covalent Triazine 2-D Photocatalyst Works Effectively from the Ultraviolet to Near-Infrared Spectrum for Water Oxidation Apart from Water Reduction

Xiaoyu Han, Zhengxiao Guo, J. Warner, 2020, ACS applied energy materials.

Electronic and Optical Properties of Doped and Undoped (TiO2)n Nanoparticles

S. Shevlin, S. Woodley, 2010 .

Highly efficient rutile TiO2 photocatalysts with single Cu(II) and Fe(III) surface catalytic sites

Zhengxiao Guo, S. Shevlin, G. Goh, 2016 .

Highly crystallized α-FeOOH for a stable and efficient oxygen evolution reaction

Xiaoyu Han, Zhengxiao Guo, S. Shevlin, 2017 .

Anionic Dopants for Improved Optical Absorption and Enhanced Photocatalytic Hydrogen Production in Graphitic Carbon Nitride

Zhengxiao Guo, S. Shevlin, 2016 .

Fe2 O3 -TiO2 nanocomposites for enhanced charge separation and photocatalytic activity.

Zhengxiao Guo, S. Shevlin, Xiaoqiang An, 2014, Chemistry.

This paper is published as part of a PCCP themed issue on solid state and cluster structure prediction

A. Walsh, S. Shevlin, S. Woodley, 2010 .

Visible-light driven heterojunction photocatalysts for water splitting – a critical review

Zhengxiao Guo, Junwang Tang, David James Martin, 2015 .

Band alignment of rutile and anatase TiO 2

Aron Walsh, John Buckeridge, Alexey A. Sokol, 2013 .

Coherent electron-phonon coupling and polaronlike transport in molecular wires

A. Fisher, H. Ness, S. Shevlin, 2000, cond-mat/0008317.

Highly Efficient Photocatalytic H2 Evolution from Water using Visible Light and Structure-Controlled Graphitic Carbon Nitride

Zhengxiao Guo, S. Shevlin, Junwang Tang, 2014, Angewandte Chemie (International Ed. in English).

Switching effective oxygen reduction and evolution performance by controlled graphitization of a cobalt–nitrogen–carbon framework system

Zhengxiao Guo, S. Shevlin, Ting Zhao, 2016 .

First-principles study of the stability of calcium-decorated carbon nanostructures

Z. Guo, S. Shevlin, C. Cazorla, 2010 .

Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination

K. Butler, A. Walsh, S. Shevlin, 2015 .

Transition-metal-doping-enhanced hydrogen storage in boron nitride systems

Zhengxiao Guo, Zhengxiao Guo, S. Shevlin, 2006 .

Transition metal-doping enhanced hydrogen storage in BN systems

Zhengxiao Guo, S. Shevlin, 2006 .

Hydrogen sorption in defective hexagonal BN sheets and BN nanotubes

Zhengxiao Guo, S. Shevlin, 2007 .

Multiscale simulation of onset plasticity during nanoindentation of Al (001) surface

Zhengxiao Guo, S. Shevlin, J. Jin, 2008 .

Unique hole-accepting carbon-dots promoting selective carbon dioxide reduction nearly 100% to methanol by pure water

Xiaoyu Han, Z. Guo, J. Durrant, 2020, Nature Communications.

Unique hole-accepting carbon-dots promoting selective carbon dioxide reduction nearly 100% to methanol by pure water

Xiaoyu Han, Zhengxiao Guo, J. Durrant, 2020, Nature Communications.

Flexible and Binder‐Free Organic Cathode for High‐Performance Lithium‐Ion Batteries

Qinghai Meng, Kun Lu, Zhengxiao Guo, 2014, Advanced materials.

Describing Excited State Relaxation and Localization in TiO2 Nanoparticles Using TD-DFT.

K. Kowalski, H. V. van Dam, S. Shevlin, 2014, Journal of chemical theory and computation.

Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description

K. Kowalski, S. Shevlin, S. Woodley, 2014, Journal of chemical theory and computation.

Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials.

Zhengxiao Guo, Z. Guo, S. Shevlin, 2009, Chemical Society reviews.

Multiferroics and the path to the market

S. Shevlin, 2019, Nature Materials.

Nitrogen-Mediated Graphene Oxide Enables Highly Efficient Proton Transfer

Zhengxiao Guo, S. Shevlin, Guoliang Chai, 2017, Scientific Reports.

Electronic, magnetic and photophysical properties of MOFs and COFs: general discussion.

Christopher H. Hendon, M. A. van der Veen, K. Butler, 2017, Faraday discussions.

A Metal-Free Oxygenated Covalent Triazine 2‐D Photocatalyst Works Effectively from the Ultraviolet to Near-Infrared Spectrum for Water Oxidation Apart from Water Reduction

Xiaoyu Han, Zhengxiao Guo, J. Warner, 2020 .

Dehydrogenation mechanisms and thermodynamics of MNH2BH3 (M=Li, Na) metal amidoboranes as predicted from first principles.

Z. Guo, S. Shevlin, B. Kerkeni, 2011, Physical chemistry chemical physics : PCCP.

Modeling of the β-SiC(001) (3×2) surface reconstruction

A. Fisher, S. Shevlin, 2000 .

Calcium-Based Functionalization of Carbon Materials for CO2 Capture: A First-Principles Computational Study

Z. Guo, S. Shevlin, C. Cazorla, 2011 .

Limits to doping of wide band gap semiconductors

Aron Walsh, John Buckeridge, Alexey A. Sokol, 2013 .

High inertness of W@Si12 cluster toward O2 molecule

Zhengxiao Guo, Yu Jia, Fei Wang, 2012 .

Bubbles and microporous frameworks of silicon carbide.

S. Shevlin, S. Woodley, A. Sokol, 2009, Physical chemistry chemical physics : PCCP.

Looking deeper into zeolites

S. Shevlin, 2020, Nature Materials.

Accuracy of density functional theory in the prediction of carbon dioxide adsorbent materials.

S. Shevlin, C. Cazorla, 2012, Dalton transactions.

MgH2 Dehydrogenation Thermodynamics: Nanostructuring and Transition Metal Doping

Zhengxiao Guo, S. Shevlin, 2013 .

Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination.

Aron Walsh, John Buckeridge, Alexey A. Sokol, 2015 .

Hydrogen-induced magnetization and tunable hydrogen storage in graphitic structures

Zhengxiao Guo, S. Shevlin, Wenguang Zhu, 2008 .

On the problem of cluster structure diversity and the value of data mining.

Aron Walsh, Scott M Woodley, Alexey A Sokol, 2010, Physical chemistry chemical physics : PCCP.

Compressive straining of bilayer phosphorene leads to extraordinary electron mobility at a new conduction band edge.

Zhengxiao Guo, S. Shevlin, C. Catlow, 2015, Nano letters.

Construction of nano- and microporous frameworks from octahedral bubble clusters.

S. Shevlin, S. Woodley, A. Sokol, 2009, Physical chemistry chemical physics : PCCP.

Dehydrogenation Thermodynamics : Nanostructuring and Transition Metal Doping

Z. Guo, S. Shevlin, 2013 .

High-Capacity Room-Temperature Hydrogen Storage in Carbon Nanotubes via Defect-Modulated Titanium Doping

Zhengxiao Guo, Zhengxiao Guo, S. Shevlin, 2008 .

Structure and Defect Chemistry of Low- and High-Temperature Phases of LiBH4

Z. Guo, S. Shevlin, C. Cazorla, 2012 .

Efficient visible light-driven water oxidation and proton reduction by an ordered covalent triazine-based framework

Zhengxiao Guo, S. Shevlin, Junwang Tang, 2018 .

Band alignment of rutile and anatase TiO₂.

A. Walsh, I. Parkin, S. Shevlin, 2013, Nature materials.