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Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation.
J Chem Phys. 2018 Jun 28;148(24):241701. doi: 10.1063/1.5014038.
J Chem Phys. 2018.
PMID: 29960303
GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction.
Curtis F, Li X, Rose T, Vázquez-Mayagoitia Á, Bhattacharya S, Ghiringhelli LM, Marom N.
Curtis F, et al.
J Chem Theory Comput. 2018 Apr 10;14(4):2246-2264. doi: 10.1021/acs.jctc.7b01152. Epub 2018 Mar 7.
J Chem Theory Comput. 2018.
PMID: 29481740
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Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[c]-isothiazole.
Curtis F, Wang X, Marom N.
Curtis F, et al.
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):562-70. doi: 10.1107/S2052520616009227. Epub 2016 Aug 1.
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016.
PMID: 27484377
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Evolutionary niching in the GAtor genetic algorithm for molecular crystal structure prediction.
Curtis F, Rose T, Marom N.
Curtis F, et al.
Faraday Discuss. 2018 Oct 26;211(0):61-77. doi: 10.1039/c8fd00067k.
Faraday Discuss. 2018.
PMID: 30073236
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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.
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.
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