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Computer-aided molecular design of solvents for accelerated reaction kinetics.
Struebing H, Ganase Z, Karamertzanis PG, Siougkrou E, Haycock P, Piccione PM, Armstrong A, Galindo A, Adjiman CS. Struebing H, et al. Among authors: karamertzanis pg. Nat Chem. 2013 Nov;5(11):952-7. doi: 10.1038/nchem.1755. Epub 2013 Sep 22. Nat Chem. 2013. PMID: 24153374 Free article.
Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.
Bardwell DA, Adjiman CS, Arnautova YA, Bartashevich E, Boerrigter SX, Braun DE, Cruz-Cabeza AJ, Day GM, Della Valle RG, Desiraju GR, van Eijck BP, Facelli JC, Ferraro MB, Grillo D, Habgood M, Hofmann DW, Hofmann F, Jose KV, Karamertzanis PG, Kazantsev AV, Kendrick J, Kuleshova LN, Leusen FJ, Maleev AV, Misquitta AJ, Mohamed S, Needs RJ, Neumann MA, Nikylov D, Orendt AM, Pal R, Pantelides CC, Pickard CJ, Price LS, Price SL, Scheraga HA, van de Streek J, Thakur TS, Tiwari S, Venuti E, Zhitkov IK. Bardwell DA, et al. Among authors: karamertzanis pg. Acta Crystallogr B. 2011 Dec;67(Pt 6):535-51. doi: 10.1107/S0108768111042868. Epub 2011 Nov 17. Acta Crystallogr B. 2011. PMID: 22101543 Free PMC article.
A third blind test of crystal structure prediction.
Day GM, Motherwell WD, Ammon HL, Boerrigter SX, Della Valle RG, Venuti E, Dzyabchenko A, Dunitz JD, Schweizer B, van Eijck BP, Erk P, Facelli JC, Bazterra VE, Ferraro MB, Hofmann DW, Leusen FJ, Liang C, Pantelides CC, Karamertzanis PG, Price SL, Lewis TC, Nowell H, Torrisi A, Scheraga HA, Arnautova YA, Schmidt MU, Verwer P. Day GM, et al. Among authors: karamertzanis pg. Acta Crystallogr B. 2005 Oct;61(Pt 5):511-27. doi: 10.1107/S0108768105016563. Epub 2005 Sep 23. Acta Crystallogr B. 2005. PMID: 16186652
Is the Induction Energy Important for Modeling Organic Crystals?
Welch GW, Karamertzanis PG, Misquitta AJ, Stone AJ, Price SL. Welch GW, et al. Among authors: karamertzanis pg. J Chem Theory Comput. 2008 Mar;4(3):522-32. doi: 10.1021/ct700270d. J Chem Theory Comput. 2008. PMID: 26620792
31 results