By Dr Jack Yang

Journal articles

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, 32, pp. 2470 - 2481, http://dx.doi.org/10.1021/acs.chemmater.9b04995

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, 21, pp. 6173 - 6185, http://dx.doi.org/10.1039/c9ce01190k

Liu Y; Wang W; Yang J; Li S, 2018, 'Recent Advances of Layered Thermoelectric Materials', Advanced Sustainable Systems, 2, http://dx.doi.org/10.1002/adsu.201800046

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, 30, pp. 4361 - 4371, http://dx.doi.org/10.1021/acs.chemmater.8b01621

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, 9, pp. 1289 - 1300, http://dx.doi.org/10.1039/c7sc04665k

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, 20, pp. 18671 - 18677, http://dx.doi.org/10.1039/c8cp02740d

Yang J; Waller MP, 2017, 'A hybrid dimer swarm optimizer', COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1102, pp. 98 - 104, http://dx.doi.org/10.1016/j.comptc.2016.12.019

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, 5, pp. 7574 - 7584, http://dx.doi.org/10.1039/c7tc02553j

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, 72, pp. 439 - 459, http://dx.doi.org/10.1107/S2052520616007447

Waller MP; Kumbhar S; Yang J, 2014, 'A Density-Based Adaptive Quantum Mechanical/Molecular Mechanical Method', CHEMPHYSCHEM, 15, pp. 3218 - 3225, http://dx.doi.org/10.1002/cphc.201402105

Waller MP; Dresselhaus T; Yang J, 2013, 'JACOB: An enterprise framework for computational chemistry', Journal of Computational Chemistry, 34, pp. 1420 - 1428, http://dx.doi.org/10.1002/jcc.23272

Dresselhaus T; Yang J; Kumbhar S; Waller MP, 2013, 'Hybrid Metaheuristic Approach for Nonlocal Optimization of Molecular Systems', JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, pp. 2137 - 2149, http://dx.doi.org/10.1021/ct301079m

Yang J; Waller MP, 2013, 'Revealing noncovalent interactions in quantum crystallography: Taurine revisited', JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, pp. 466 - 470, http://dx.doi.org/10.1002/jcc.23155

Yang J; Waller MP, 2013, 'A Systematic Approach to Identify Cooperatively Bound Homotrimers', JOURNAL OF PHYSICAL CHEMISTRY A, 117, pp. 174 - 182, http://dx.doi.org/10.1021/jp310067m

Yang J; Waller MP, 2012, 'JACOB: A Dynamic Database for Computational Chemistry Benchmarking', JOURNAL OF CHEMICAL INFORMATION AND MODELING, 52, pp. 3255 - 3262, http://dx.doi.org/10.1021/ci300374g

Yang J; Zhang Y; Li SS, 2011, 'Structure, stability and magnetism of cobalt doped (ZnO)n clusters', Journal of Nanoscience and Nanotechnology, 11, pp. 2564 - 2569

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, 113, pp. 4804 - 4808

Li SS; Ao Z; Yang J; Jiang QS, 2008, 'Enhacement of CO detection in Al doped Graphene', Chemical Physics Letters, 461, pp. 276 - 279

Ao Z; Yang JL; Li SH; Jiang QS, 2008, 'Enhancement of CO detection in Al doped graphene', Chemical Physics Letters, 461, pp. 276 - 279, http://dx.doi.org/10.1016/j.cplett.2008.07.039

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, 112, pp. 10095 - 10099

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