Properties of the gold oxides H Shi, R Asahi, C Stampfl
Physical Review B—Condensed Matter and Materials Physics 75 (20), 205125, 2007
155 2007 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—Condensed Matter and Materials Physics 76 (7), 075327, 2007
154 2007 Shape and surface structure of gold nanoparticles under oxidizing conditions H Shi, C Stampfl
Physical Review B—Condensed Matter and Materials Physics 77 (9), 094127, 2008
69 2008 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
53 2013 Bridging the temperature and pressure gaps: close-packed transition metal surfaces in anoxygen environment C Stampfl, A Soon, S Piccinin, H Shi, H Zhang
Journal of Physics: Condensed Matter 20 (18), 184021, 2008
50 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
48 2014 Quantum mechanical properties of graphene nano-flakes and quantum dots H Shi, AS Barnard, IK Snook
Nanoscale 4 (21), 6761-6767, 2012
46 2012 Geometrical features can predict electronic properties of graphene nanoflakes M Fernandez, H Shi, AS Barnard
Carbon 103, 142-150, 2016
45 2016 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
44 2002 Structure and stability of Au rods on H Shi, M Kohyama, S Tanaka, S Takeda
Physical Review B—Condensed Matter and Materials Physics 80 (15), 155413, 2009
43 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
35 2012 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
31 2016 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
25 2015 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
24 2012 Atomic and electronic structure of the HQ Shi, MW Radny, PV Smith
Physical Review B—Condensed Matter and Materials Physics 70 (23), 235325, 2004
24 2004 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
23 2013 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
21 2013 Atomic and electronic structure of the HQ Shi, MW Radny, PV Smith
Physical Review B—Condensed Matter and Materials Physics 69 (23), 235328, 2004
20 2004 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, 2010
17 2010 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 
Amanda S. BarnardSenior Professor of Computational Science, Australian National UniversityAdresse e-mail validée de anu.edu.au