First-principles investigations of the structure and stability of oxygen adsorption and surface oxide formation at Au (111) H Shi, C Stampfl
Physical Review B 76 (7), 075327, 2007
133 2007 Properties of the gold oxides H Shi, R Asahi, C Stampfl
Physical Review B 75 (20), 205125, 2007
124 2007 Shape and surface structure of gold nanoparticles under oxidizing conditions H Shi, C Stampfl
Physical Review B 77 (9), 094127, 2008
58 2008 Real Time Determination of the Electronic Structure of Unstable Reaction Intermediates during Au2 O3 Reduction J Szlachetko, J Sá, M Nachtegaal, U Hartfelder, JC Dousse, J Hoszowska, ...
The journal of physical chemistry letters 5 (1), 80-84, 2014
40 2014 Harnessing the Influence of Reactive Edges and Defects of Graphene Substrates for Achieving Complete Cycle of Room‐Temperature Molecular Sensing LK Randeniya, H Shi, AS Barnard, J Fang, PJ Martin, K Ostrikov
Small 9 (23), 3993-3999, 2013
40 2013 Electronic structure of the Si (111) 3× 3 R 30°− B surface HQ Shi, MW Radny, PV Smith
Physical Review B 66 (8), 085329, 2002
38 2002 Quantum mechanical properties of graphene nano-flakes and quantum dots H Shi, AS Barnard, IK Snook
Nanoscale 4 (21), 6761-6767, 2012
37 2012 Bridging the temperature and pressure gaps: close-packed transition metal surfaces in an oxygen environment C Stampfl, A Soon, S Piccinin, H Shi, H Zhang
Journal of Physics: Condensed Matter 20 (18), 184021, 2008
35 2008 Structure and stability of Au rods on TiO 2 (110) surfaces by first-principles calculations H Shi, M Kohyama, S Tanaka, S Takeda
Physical Review B 80 (15), 155413, 2009
30 2009 Modelling the role of size, edge structure and terminations on the electronic properties of trigonal graphene nanoflakes H Shi, AS Barnard, IK Snook
Nanotechnology 23 (6), 065707, 2012
29 2012 Atomic and electronic structure of the K∕ Si (111) 3× 3 R 30°− B chemisorption system HQ Shi, MW Radny, PV Smith
Physical Review B 70 (23), 235325, 2004
23 2004 Atomic and electronic structure of the Si (001) 2× 2− Li chemisorption system at 0.5 monolayer coverage HQ Shi, MW Radny, PV Smith
Physical Review B 69 (23), 235328, 2004
20 2004 Machine learning prediction of the energy gap of graphene nanoflakes using topological autocorrelation vectors M Fernandez, JI Abreu, H Shi, AS Barnard
ACS combinatorial science 18 (11), 661-664, 2016
18 2016 Relative stability of graphene nanoflakes under environmentally relevant conditions H Shi, L Lai, IK Snook, AS Barnard
The Journal of Physical Chemistry C 117 (29), 15375-15382, 2013
18 2013 High throughput theory and simulation of nanomaterials: exploring the stability and electronic properties of nanographene H Shi, AS Barnard, IK Snook
Journal of Materials Chemistry 22 (35), 18119-18123, 2012
18 2012 Geometrical features can predict electronic properties of graphene nanoflakes M Fernandez, H Shi, AS Barnard
Carbon 103, 142-150, 2016
17 2016 象山港大型底栖动物生物多样性现状 顾晓英， 陶磊， 施慧雄， 楼丹， 焦海峰， 尤仲杰
应用生态学报 21 (06), 1551-1557, 2010
15 2010 Quantitative Structure–Property Relationship Modeling of Electronic Properties of Graphene Using Atomic Radial Distribution Function Scores M Fernandez, H Shi, AS Barnard
Journal of chemical information and modeling 55 (12), 2500-2506, 2015
14 2015 Impact of distributions and mixtures on the charge transfer properties of graphene nanoflakes H Shi, RJ Rees, MC Per, AS Barnard
Nanoscale 7 (5), 1864-1871, 2015
13 2015 Site-dependent stability and electronic structure of single vacancy point defects in hexagonal graphene nano-flakes H Shi, AS Barnard, IK Snook
Physical Chemistry Chemical Physics 15 (14), 4897-4905, 2013
12 2013 
Amanda S. BarnardProfessor of Computational Science, Australian National UniversityE-mail confirmado em anu.edu.au
