Dr Jack Yang
Lecturer

Dr Jack Yang

2010 Doctor of Philosophy, School of Material Science and Engineering, UNSW

2010 Graduate Certificate in Research Management and Commercialization, School of Biotechnology and Biomolecular Science, UNSW

2007 Bachelor of Science (Nanotechnology, Honor Class 1), School of Material Science and Engineering, UNSW

Science
School of Materials Science & Engineering

Jan 2019 – Present  Lecturer, School of Material Science and Engineering & MMFI, UNSW

Jul 2017 – Dec 2018 Research Fellow, School of Material Science and Engineering & MMFI, UNSW

Jul 2017 – Dec 2019  Postdoctoral Research Fellow, Australian Nuclear Science and Technology Organization (ANSTO)

Oct 2013 – Jun 2017 Postdoctoral Research Fellow (with Prof. Graeme M. Day), School of Chemistry, University of Southampton, United Kingdom

May 2011 – Oct 2013 Postdoctoral Scientist (with Dr. Mark P. Waller), Organic Chemistry Institute, Westfälische Wilhelms-Universität Münster, Germany

  • Book Chapters | 2011
    Ao Z; Li SS, 2011, 'Applications of Al Modified Graphene on Gas Sensors and Hydrogen Storage', in Mikhailov S (ed.), Physics and Applications of Graphene - Theory, InTech, Vienna, pp. 133 - 174, http://www.intechopen.com/books/physics-and-applications-of-graphene-theory/applications-of-al-modified-graphene-on-gas-sensors-and-hydrogen-storage
  • Journal articles | 2022
    Cai C; Han S; Zhang X; Yu J; Xiang X; Yang J; Qiao L; Zu X; Chen Y; Li S, 2022, 'Ultrahigh oxygen evolution reaction activity in Au doped co-based nanosheets', RSC Advances, vol. 12, pp. 6205 - 6213, http://dx.doi.org/10.1039/d1ra09094a
    Journal articles | 2022
    Lei Q; Si Q; Zhang J; Jiang Y; Hu L; Qiao L; Zu X; Xiao G; Yang J; Li S, 2022, 'Redox cycle of calcium manganite for high temperature solar thermochemical storage systems', Applied Energy, vol. 305, http://dx.doi.org/10.1016/j.apenergy.2021.117958
    Journal articles | 2022
    Li J; Xu Y; Liang L; Ge R; Yang J; Liu B; Feng J; Li Y; Zhang J; Zhu M; Li S; Li W, 2022, 'Metal-organic frameworks-derived nitrogen-doped carbon with anchored dual-phased phosphides as efficient electrocatalyst for overall water splitting', Sustainable Materials and Technologies, vol. 32, pp. e00421 - e00421, http://dx.doi.org/10.1016/j.susmat.2022.e00421
    Journal articles | 2022
    Xu H; Yang J; Ge R; Zhang J; Li Y; Zhu M; Dai L; Li S; Li W, 2022, 'Carbon-based bifunctional electrocatalysts for oxygen reduction and oxygen evolution reactions: Optimization strategies and mechanistic analysis', Journal of Energy Chemistry, vol. 71, pp. 234 - 265, http://dx.doi.org/10.1016/j.jechem.2022.03.022
    Journal articles | 2022
    Xu Y; Yang J; Liao T; Ge R; Liu Y; Zhang J; Li Y; Zhu M; Li S; Li W, 2022, 'Bifunctional water splitting enhancement by manipulating Mo-H bonding energy of transition Metal-Mo2C heterostructure catalysts', Chemical Engineering Journal, vol. 431, pp. 134126 - 134126, http://dx.doi.org/10.1016/j.cej.2021.134126
    Journal articles | 2022
    Zhang Y; Yang J; Ge R; Zhang J; Cairney JM; Li Y; Zhu M; Li S; Li W, 2022, 'The effect of coordination environment on the activity and selectivity of single-atom catalysts', Coordination Chemistry Reviews, vol. 461, pp. 214493 - 214493, http://dx.doi.org/10.1016/j.ccr.2022.214493
    Journal articles | 2021
    Seyfouri MM; Liu Q; Yang J; Sun Y; Dai X; Shi J; Tan X; Li S; Wu T; Wang D, 2021, 'New insights on the substantially reduced bandgap of bismuth layered perovskite oxide thin films', Journal of Materials Chemistry C, vol. 9, pp. 3161 - 3170, http://dx.doi.org/10.1039/d0tc05300g
    Journal articles | 2021
    Si Q; Yang J; Fan J; Qiao L; Li S, 2021, 'Can Metal Intermixing Cooperatively Improve Perovskites as Redox Materials for Thermochemical Ammonia Synthesis? A Case Study on (Sr,Y)(Ti,Ru)O3', Journal of Physical Chemistry C, vol. 125, pp. 17019 - 17030, http://dx.doi.org/10.1021/acs.jpcc.1c04096
    Journal articles | 2021
    Sun Y; Yang J; Li S; Wang D, 2021, 'Defect engineering in perovskite oxide thin films', Chemical Communications, vol. 57, pp. 8402 - 8420, http://dx.doi.org/10.1039/d1cc02276h
    Journal articles | 2021
    Wang S; Huang JK; Li M; Azam A; Zu X; Qiao L; Yang J; Li S, 2021, 'Growth of High-Quality Monolayer Transition Metal Dichalcogenide Nanocrystals by Chemical Vapor Deposition and Their Photoluminescence and Electrocatalytic Properties', ACS Applied Materials and Interfaces, vol. 13, pp. 47962 - 47971, http://dx.doi.org/10.1021/acsami.1c14136
    Journal articles | 2021
    Yang J, 2021, 'Composition and dimension dependent static and dynamic stabilities of inorganic mixed halide antimony perovskites', Journal of Materials Chemistry C, vol. 9, pp. 8891 - 8901, http://dx.doi.org/10.1039/d1tc01223a
    Journal articles | 2021
    Zhang J; Yang J; Causer GL; Shi J; Klose F; Huang JK; Tseng A; Wang D; Zu X; Qiao L; Pham A; Li S, 2021, 'Realization of exchange bias control with manipulation of interfacial frustration in magnetic complex oxide heterostructures', Physical Review B, vol. 104, http://dx.doi.org/10.1103/PhysRevB.104.174444
    Journal articles | 2021
    Zhang P; Hou Z; Jiang L; Yang J; Saidi WA; Prezhdo OV; Li W, 2021, 'Weak Anharmonicity Rationalizes the Temperature-Driven Acceleration of Nonradiative Dynamics in Cu2ZnSnS4Photoabsorbers', ACS Applied Materials and Interfaces, vol. 13, pp. 61365 - 61373, http://dx.doi.org/10.1021/acsami.1c21526
    Journal articles | 2020
    Humphries TD; Yang J; Mole RA; Paskevicius M; Bird JE; Rowles MR; Tortoza MS; Veronica Sofianos M; Yu D; Buckley CE, 2020, 'Fluorine Substitution in Magnesium Hydride as a Tool for Thermodynamic Control', Journal of Physical Chemistry C, vol. 124, pp. 9109 - 9117, http://dx.doi.org/10.1021/acs.jpcc.9b11211
    Journal articles | 2020
    Liu Y; Yang J; Liu Y; Zheng J; Lee W; Shi J; Horlyck J; Xie J; Tay YY; Tan TT; Yu D; Mole R; McIntyre G; Zhang C; Toe CY; Waite TD; Scott J; Wang Y; Wu T; Han S; Li S, 2020, 'Manipulation of planar oxygen defect arrangements in multifunctional magnèli titanium oxide hybrid systems: From energy conversion to water treatment', Energy and Environmental Science, vol. 13, pp. 5080 - 5096, http://dx.doi.org/10.1039/d0ee02550j
    Journal articles | 2020
    Wang Y; Guan X; Chen W; Yang J; Hu L; Yang J; Li S; Kalantar-Zadeh K; Wen X; Wu T, 2020, 'Illumination-Induced Phase Segregation and Suppressed Solubility Limit in Br-Rich Mixed-Halide Inorganic Perovskites', ACS Applied Materials and Interfaces, vol. 12, pp. 38376 - 38385, http://dx.doi.org/10.1021/acsami.0c10363
    Journal articles | 2020
    Yang J, 2020, 'Composition-dependent chemical and structural stabilities of mixed tin-lead inorganic halide perovskites', Physical Chemistry Chemical Physics, vol. 22, pp. 19787 - 19794, http://dx.doi.org/10.1039/d0cp03170d
    Journal articles | 2020
    Yang J, 2020, 'Mapping temperature-dependent energy-structure-property relationships for solid solutions of inorganic halide perovskites', Journal of Materials Chemistry C, vol. 8, pp. 16815 - 16825, http://dx.doi.org/10.1039/d0tc04515b
    Journal articles | 2020
    Yang J; Wang Y; Wu T; Li S, 2020, 'Correlating the Composition-Dependent Structural and Electronic Dynamics of Inorganic Mixed Halide Perovskites', Chemistry of Materials, vol. 32, pp. 2470 - 2481, http://dx.doi.org/10.1021/acs.chemmater.9b04995
    Journal articles | 2020
    Zheng Y; Yang T; Fang Z; Shang M; Zhang Z; Yang J; Fan J; Yang W; Hou X; Wu T, 2020, 'All-inorganic dual-phase halide perovskite nanorings', Nano Research, vol. 13, pp. 2994 - 3000, http://dx.doi.org/10.1007/s12274-020-2963-x
    Journal articles | 2019
    Yang J; Li N; Li S, 2019, 'The interplay among molecular structures, crystal symmetries and lattice energy landscapes revealed using unsupervised machine learning: A closer look at pyrrole azaphenacenes', CrystEngComm, vol. 21, pp. 6173 - 6185, http://dx.doi.org/10.1039/c9ce01190k
    Journal articles | 2018
    Fan J; Yang J; Pham A; Li S, 2018, 'Origins of possible synergistic effects in the interactions between metal atoms and MoS2/graphene heterostructures for battery applications', Physical Chemistry Chemical Physics, vol. 20, pp. 18671 - 18677, http://dx.doi.org/10.1039/c8cp02740d
    Journal articles | 2018
    Liu Y; Wang W; Yang J; Li S, 2018, 'Recent Advances of Layered Thermoelectric Materials', Advanced Sustainable Systems, vol. 2, http://dx.doi.org/10.1002/adsu.201800046
    Journal articles | 2018
    Musil F; De S; Yang J; Campbell JE; Day GM; Ceriotti M, 2018, 'Machine learning for the structure-energy-property landscapes of molecular crystals', Chemical Science, vol. 9, pp. 1289 - 1300, http://dx.doi.org/10.1039/c7sc04665k
    Journal articles | 2018
    Yang J; De S; Campbell JE; Li S; Ceriotti M; Day GM, 2018, 'Large-Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction', Chemistry of Materials, vol. 30, pp. 4361 - 4371, http://dx.doi.org/10.1021/acs.chemmater.8b01621
    Journal articles | 2017
    Campbell JE; Yang J; Day GM, 2017, 'Predicted energy-structure-function maps for the evaluation of small molecule organic semiconductors', Journal of Materials Chemistry C, vol. 5, pp. 7574 - 7584, http://dx.doi.org/10.1039/c7tc02553j
    Journal articles | 2017
    Yang J; Waller MP, 2017, 'A hybrid dimer swarm optimizer', COMPUTATIONAL AND THEORETICAL CHEMISTRY, vol. 1102, pp. 98 - 104, http://dx.doi.org/10.1016/j.comptc.2016.12.019
    Journal articles | 2016
    Reilly AM; Cooper RI; Adjiman CS; Bhattacharya S; Boese AD; Brandenburg JG; Bygrave PJ; Bylsma R; Campbell JE; Car R; Case DH; Chadha R; Cole JC; Cosburn K; Cuppen HM; Curtis F; Day GM; DiStasio RA; Dzyabchenko A; Van Eijck BP; Elking DM; Van Den Ende JA; Facelli JC; Ferraro MB; Fusti-Molnar L; Gatsiou CA; Gee TS; De Gelder R; Ghiringhelli LM; Goto H; Grimme S; Guo R; Hofmann DWM; Hoja J; Hylton RK; Iuzzolino L; Jankiewicz W; De Jong DT; Kendrick J; De Klerk NJJ; Ko HY; Kuleshova LN; Li X; Lohani S; Leusen FJJ; Lund AM; Lv J; Ma Y; Marom N; Masunov AE; McCabe P; McMahon DP; Meekes H; Metz MP; Misquitta AJ; Mohamed S; Monserrat B; Needs RJ; Neumann MA; Nyman J; Obata S; Oberhofer H; Oganov AR; Orendt AM; Pagola GI; Pantelides CC; Pickard CJ; Podeszwa R; Price LS; Price SL; Pulido A; Read MG; Reuter K; Schneider E; Schober C; Shields GP; Singh P; Sugden IJ; Szalewicz K; Taylor CR; Tkatchenko A; Tuckerman ME; Vacarro F; Vasileiadis M; Vazquez-Mayagoitia A; Vogt L; Wang Y; Watson RE; De Wijs GA; Yang J; Zhu Q; Groom CR, 2016, 'Report on the sixth blind test of organic crystal structure prediction methods', Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, vol. 72, pp. 439 - 459, http://dx.doi.org/10.1107/S2052520616007447
    Journal articles | 2014
    Waller MP; Kumbhar S; Yang J, 2014, 'A Density-Based Adaptive Quantum Mechanical/Molecular Mechanical Method', CHEMPHYSCHEM, vol. 15, pp. 3218 - 3225, http://dx.doi.org/10.1002/cphc.201402105
    Journal articles | 2013
    Dresselhaus T; Yang J; Kumbhar S; Waller MP, 2013, 'Hybrid Metaheuristic Approach for Nonlocal Optimization of Molecular Systems', JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 9, pp. 2137 - 2149, http://dx.doi.org/10.1021/ct301079m
    Journal articles | 2013
    Waller MP; Dresselhaus T; Yang J, 2013, 'JACOB: An enterprise framework for computational chemistry', JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 34, pp. 1420 - 1428, http://dx.doi.org/10.1002/jcc.23272
    Journal articles | 2013
    Yang J; Waller MP, 2013, 'A Systematic Approach to Identify Cooperatively Bound Homotrimers', JOURNAL OF PHYSICAL CHEMISTRY A, vol. 117, pp. 174 - 182, http://dx.doi.org/10.1021/jp310067m
    Journal articles | 2013
    Yang J; Waller MP, 2013, 'Revealing noncovalent interactions in quantum crystallography: Taurine revisited', JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 34, pp. 466 - 470, http://dx.doi.org/10.1002/jcc.23155
    Journal articles | 2012
    Yang J; Waller MP, 2012, 'JACOB: A Dynamic Database for Computational Chemistry Benchmarking', JOURNAL OF CHEMICAL INFORMATION AND MODELING, vol. 52, pp. 3255 - 3262, http://dx.doi.org/10.1021/ci300374g
    Journal articles | 2011
    Yang J; Zhang Y; Li SS, 2011, 'Structure, stability and magnetism of cobalt doped (ZnO)n clusters', Journal of Nanoscience and Nanotechnology, vol. 11, pp. 2564 - 2569, http://dx.doi.org/10.1166/jnn.2011.2705
    Journal articles | 2009
    Yang J; Li SS; Zhao Y; Zhao X, 2009, 'Size dependence and spatial variation of electronic structure in nonpolar ZnO nanobelts', Journal of Physical Chemistry C, vol. 113, pp. 4804 - 4808, http://dx.doi.org/10.1021/jp8105666
    Journal articles | 2008
    Ao Z; Yang JL; Li SH; Jiang QS, 2008, 'Enhancement of CO detection in Al doped graphene', Chemical Physics Letters, vol. 461, pp. 276 - 279, http://dx.doi.org/10.1016/j.cplett.2008.07.039
    Journal articles | 2008
    Li SS; Ao Z; Yang J; Jiang QS, 2008, 'Enhacement of CO detection in Al doped Graphene', Chemical Physics Letters, vol. 461, pp. 276 - 279
    Journal articles | 2008
    Li SS; Li Z; McBean K; Phillips MA; Yang J, 2008, 'Origin of excitonic emission suppression in an individual ZnO nanobelt', Journal of Physical Chemistry C, vol. 112, pp. 10095 - 10099, http://dx.doi.org/10.1021/jp802814c
  • Conference Papers | 2013
    Waller MP; Yang J, 2013, 'Revealing noncovalent interactions in quantum crystallography', in ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, INT UNION CRYSTALLOGRAPHY, pp. S92 - S92, http://dx.doi.org/10.1107/S0108767313099194

2021 UNSW Science Faculty Research GrantSolid Catalysts for Solarthermal Ammonia Synthesis – Exploring the Uncharted Territory of Quaternary Oxides ($4,000)

2020 UNSW MMFI Seed Funding, Solid Catalysts for Solarthermal Ammonia Synthesis – Exploring the Uncharted Territory of Ternary Oxides ($20,000)

2020 Postgraduate Council Research Supervisor Award (UNSW)  

I am a computational chemist interested in the structural-property relationships across a diverse range of materials, including organic crystals and inorganic perovskites. He is particularly interested in the electron-phonon interactions in these systems and looking at how their electronic, thermal, as well as catalytic properties are affected by their structures. In his research group, they aim to shift the paradigm of serendipity-driven research to an informed approach. By applying high-throughput simulations on supercomputers to screening through thousands of materials, they are able to find out candidates with desirable physical/chemical properties before going to make and test them in the labs. To further discover intriguing information behind results obtained from high-throughput simulations, we develop and apply new machine-learning methods to explore the structural-property relationships in complex materials.

MATS3006 Computational Modelling