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Report on the sixth blind test of organic crystal structure prediction methods.
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 Jr, 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 DW, Hoja J, Hylton RK, Iuzzolino L, Jankiewicz W, de Jong DT, Kendrick J, de Klerk NJ, Ko HY, Kuleshova LN, Li X, Lohani S, Leusen FJ, 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. Reilly AM, et al. Among authors: mcmahon dp. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):439-59. doi: 10.1107/S2052520616007447. Epub 2016 Aug 1. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016. PMID: 27484368 Free PMC article.
Functional materials discovery using energy-structure-function maps.
Pulido A, Chen L, Kaczorowski T, Holden D, Little MA, Chong SY, Slater BJ, McMahon DP, Bonillo B, Stackhouse CJ, Stephenson A, Kane CM, Clowes R, Hasell T, Cooper AI, Day GM. Pulido A, et al. Among authors: mcmahon dp. Nature. 2017 Mar 30;543(7647):657-664. doi: 10.1038/nature21419. Epub 2017 Mar 22. Nature. 2017. PMID: 28329756 Free PMC article.
A transferable model for singlet-fission kinetics.
Yost SR, Lee J, Wilson MW, Wu T, McMahon DP, Parkhurst RR, Thompson NJ, Congreve DN, Rao A, Johnson K, Sfeir MY, Bawendi MG, Swager TM, Friend RH, Baldo MA, Van Voorhis T. Yost SR, et al. Among authors: mcmahon dp. Nat Chem. 2014 Jun;6(6):492-7. doi: 10.1038/nchem.1945. Epub 2014 May 4. Nat Chem. 2014. PMID: 24848234
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