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Page 1
Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion.
Addicoat M, Adjiman CS, Arhangelskis M, Beran GJO, Bowskill D, Brandenburg JG, Braun DE, Burger V, Cole J, Cruz-Cabeza AJ, Day GM, Deringer VL, Guo R, Hare A, Helfferich J, Hoja J, Iuzzolino L, Jobbins S, Marom N, McKay D, Mitchell JBO, Mohamed S, Neumann M, Nilsson Lill S, Nyman J, Oganov AR, Piaggi P, Price SL, Reutzel-Edens S, Rietveld I, Ruggiero M, Ryder MR, Sastre G, Schön JC, Taylor C, Tkatchenko A, Tsuzuki S, van den Ende J, Woodley SM, Woollam G, Zhu Q. Addicoat M, et al. Among authors: piaggi p. Faraday Discuss. 2018 Oct 26;211(0):325-381. doi: 10.1039/C8FD90031K. Faraday Discuss. 2018. PMID: 30302459 No abstract available.
Application to large systems: general discussion.
Althorpe S, Angulo G, Astumian RD, Beniwal V, Bolhuis PG, Brandão J, Ellis J, Fang W, Glowacki DR, Hammes-Schiffer S, Hele TJ, Jónsson H, Lelièvre T, Makri N, Manolopoulos D, Mebel AM, Menzl G, Miller TF, Parrinello M, Piaggi PM, Pollak E, Roy Chowdhury P, Sanz E, Shalashilin D, Skúlason E, Spezia R, Taraphder S. Althorpe S, et al. Among authors: piaggi pm. Faraday Discuss. 2016 Dec 8. doi: 10.1039/C6FD90076C. Online ahead of print. Faraday Discuss. 2016. PMID: 27929584 No abstract available.
A variational approach to nucleation simulation.
Piaggi PM, Valsson O, Parrinello M. Piaggi PM, et al. Faraday Discuss. 2016 Dec 22;195:557-568. doi: 10.1039/c6fd00127k. Faraday Discuss. 2016. PMID: 27752683
A Cannibalistic Approach to Grand Canonical Crystal Growth.
Karmakar T, Piaggi PM, Perego C, Parrinello M. Karmakar T, et al. J Chem Theory Comput. 2018 May 8;14(5):2678-2683. doi: 10.1021/acs.jctc.8b00191. Epub 2018 Apr 4. J Chem Theory Comput. 2018. PMID: 29589924
Molecular dynamics simulations of liquid silica crystallization.
Niu H, Piaggi PM, Invernizzi M, Parrinello M. Niu H, et al. Proc Natl Acad Sci U S A. 2018 May 22;115(21):5348-5352. doi: 10.1073/pnas.1803919115. Epub 2018 May 7. Proc Natl Acad Sci U S A. 2018. PMID: 29735667 Free PMC article.
282 results