| Properties of the gold oxides and : First-principles investigation H Shi, R Asahi, C Stampfl Physical Review B 75 (20), 205125, 2007 | 157 | 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 76 (7), 075327, 2007 | 149 | 2007 |
| Shape and surface structure of gold nanoparticles under oxidizing conditions H Shi, C Stampfl Physical Review B 77 (9), 094127, 2008 | 64 | 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 | 51 | 2013 |
| Real Time Determination of the Electronic Structure of Unstable Reaction Intermediates during Au2O3 Reduction J Szlachetko, J Sá, M Nachtegaal, U Hartfelder, JC Dousse, J Hoszowska, ... The journal of physical chemistry letters 5 (1), 80-84, 2014 | 46 | 2014 |
| 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 | 46 | 2008 |
| Quantum mechanical properties of graphene nano-flakes and quantum dots H Shi, AS Barnard, IK Snook Nanoscale 4 (21), 6761-6767, 2012 | 42 | 2012 |
| 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 | 42 | 2002 |
| Geometrical features can predict electronic properties of graphene nanoflakes M Fernandez, H Shi, AS Barnard Carbon 103, 142-150, 2016 | 38 | 2016 |
| 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 | 37 | 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 | 32 | 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 | 27 | 2016 |
| 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 | 25 | 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 | 24 | 2004 |
| 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 | 22 | 2015 |
| 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 |
| 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 | 20 | 2013 |
| 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 |
| 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, 1551-1557, 2010 | 18 | 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 Universityכתובת אימייל מאומתת בדומיין anu.edu.au
