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Page 1
The seventh blind test of crystal structure prediction: structure ranking methods.
Hunnisett LM, Francia N, Nyman J, Abraham NS, Aitipamula S, Alkhidir T, Almehairbi M, Anelli A, Anstine DM, Anthony JE, Arnold JE, Bahrami F, Bellucci MA, Beran GJO, Bhardwaj RM, Bianco R, Bis JA, Boese AD, Bramley J, Braun DE, Butler PWV, Cadden J, Carino S, Červinka C, Chan EJ, Chang C, Clarke SM, Coles SJ, Cook CJ, Cooper RI, Darden T, Day GM, Deng W, Dietrich H, DiPasquale A, Dhokale B, van Eijck BP, Elsegood MRJ, Firaha D, Fu W, Fukuzawa K, Galanakis N, Goto H, Greenwell C, Guo R, Harter J, Helfferich J, Hoja J, Hone J, Hong R, Hušák M, Ikabata Y, Isayev O, Ishaque O, Jain V, Jin Y, Jing A, Johnson ER, Jones I, Jose KVJ, Kabova EA, Keates A, Kelly PF, Klimeš J, Kostková V, Li H, Lin X, List A, Liu C, Liu YM, Liu Z, Lončarić I, Lubach JW, Ludík J, Maryewski AA, Marom N, Matsui H, Mattei A, Mayo RA, Melkumov JW, Mladineo B, Mohamed S, Momenzadeh Abardeh Z, Muddana HS, Nakayama N, Nayal KS, Neumann MA, Nikhar R, Obata S, O'Connor D, Oganov AR, Okuwaki K, Otero-de-la-Roza A, Parkin S, Parunov A, Podeszwa R, Price AJA, Price LS, Price SL, Probert MR, Pulido A, Ramteke GR, Rehman AU, Reutzel-Edens SM, Rogal J, Ross MJ, Rumson AF, Sadiq G, Saeed ZM, Salimi A, Sasikumar K, Sek… See abstract for full author list ➔ Hunnisett LM, et al. Among authors: rogal j. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2024 Dec 1. doi: 10.1107/S2052520624008679. Online ahead of print. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2024. PMID: 39418598
The seventh blind test of crystal structure prediction: structure generation methods.
Hunnisett LM, Nyman J, Francia N, Abraham NS, Adjiman CS, Aitipamula S, Alkhidir T, Almehairbi M, Anelli A, Anstine DM, Anthony JE, Arnold JE, Bahrami F, Bellucci MA, Bhardwaj RM, Bier I, Bis JA, Boese AD, Bowskill DH, Bramley J, Brandenburg JG, Braun DE, Butler PWV, Cadden J, Carino S, Chan EJ, Chang C, Cheng B, Clarke SM, Coles SJ, Cooper RI, Couch R, Cuadrado R, Darden T, Day GM, Dietrich H, Ding Y, DiPasquale A, Dhokale B, van Eijck BP, Elsegood MRJ, Firaha D, Fu W, Fukuzawa K, Glover J, Goto H, Greenwell C, Guo R, Harter J, Helfferich J, Hofmann DWM, Hoja J, Hone J, Hong R, Hutchison G, Ikabata Y, Isayev O, Ishaque O, Jain V, Jin Y, Jing A, Johnson ER, Jones I, Jose KVJ, Kabova EA, Keates A, Kelly PF, Khakimov D, Konstantinopoulos S, Kuleshova LN, Li H, Lin X, List A, Liu C, Liu YM, Liu Z, Liu ZP, Lubach JW, Marom N, Maryewski AA, Matsui H, Mattei A, Mayo RA, Melkumov JW, Mohamed S, Momenzadeh Abardeh Z, Muddana HS, Nakayama N, Nayal KS, Neumann MA, Nikhar R, Obata S, O'Connor D, Oganov AR, Okuwaki K, Otero-de-la-Roza A, Pantelides CC, Parkin S, Pickard CJ, Pilia L, Pivina T, Podeszwa R, Price AJA, Price LS, Price SL, Probert MR, Pulido A, Ramteke GR, Rehman AU, Reutzel-Edens… See abstract for full author list ➔ Hunnisett LM, et al. Among authors: rogal j. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2024 Dec 1. doi: 10.1107/S2052520624007492. Online ahead of print. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2024. PMID: 39405196
Geometric Deep Learning for Molecular Crystal Structure Prediction.
Kilgour M, Rogal J, Tuckerman M. Kilgour M, et al. Among authors: rogal j. J Chem Theory Comput. 2023 Jul 25;19(14):4743-4756. doi: 10.1021/acs.jctc.3c00031. Epub 2023 Apr 13. J Chem Theory Comput. 2023. PMID: 37053511 Free PMC article.
Understanding crystal nucleation mechanisms: where do we stand? General discussion.
Anderson MW, Bennett M, Cedeno R, Cölfen H, Cox SJ, Cruz-Cabeza AJ, De Yoreo JJ, Drummond-Brydson R, Dudek MK, Fichthorn KA, Finney AR, Ford I, Galloway JM, Gebauer D, Grossier R, Harding JH, Hare A, Horváth D, Hunter L, Kim J, Kimura Y, Kirschhock CEA, Kiselev AA, Kras W, Kuttner C, Lee AY, Liao Z, Maini L, Nilsson Lill SO, Pellens N, Price SL, Rietveld IB, Rimer JD, Roberts KJ, Rogal J, Salvalaglio M, Sandei I, Schuszter G, Sefcik J, Sun W, Ter Horst JH, Ukrainczyk M, Van Driessche AES, Veesler S, Vekilov PG, Verma V, Whale T, Wheatcroft HP, Zeglinski J. Anderson MW, et al. Among authors: rogal j. Faraday Discuss. 2022 Jul 14;235(0):219-272. doi: 10.1039/d2fd90021a. Faraday Discuss. 2022. PMID: 35789238 No abstract available.
Controlling polymorphism: general discussion.
Cedeno R, Cruz-Cabeza A, Drummond-Brydson R, Dudek MK, Edkins K, Fichthorn K, Finney AR, Ford I, Galloway JM, Grossier R, Kim J, Kuttner C, Maini L, Meldrum F, Miller M, Morris P, Nilsson Lill SO, Pokroy B, Price S, Rietveld IB, Rimer J, Roberts K, Rogal J, Salvalaglio M, Sefcik J, Sun W, Veesler S, Vekilov P, Wheatcroft H, Whittaker M, Zhao R. Cedeno R, et al. Among authors: rogal j. Faraday Discuss. 2022 Jul 14;235(0):508-535. doi: 10.1039/d2fd90023h. Faraday Discuss. 2022. PMID: 35788239 No abstract available.
Growing crystals by design: general discussion.
Anderson M, Bennett M, Cedeno R, Dudek MK, Fichthorn K, Finney AR, Ford I, Freeman C, Hare A, Hewson C, Hill A, Kim J, Kirschhock C, Kuttner C, Meldrum F, Nilsson Lill SO, Pooley R, Rietveld IB, Rimer J, Roberts K, Rogal J, Salvalaglio M, Sefcik J, Sun W, Thompson D, Tong J, Trueman M, Vekilov P. Anderson M, et al. Among authors: rogal j. Faraday Discuss. 2022 Jul 14;235(0):383-405. doi: 10.1039/d2fd90022j. Faraday Discuss. 2022. PMID: 35781547 No abstract available.
Developer's Guide to an Organ-on-Chip Model.
Rogal J, Schlünder K, Loskill P. Rogal J, et al. ACS Biomater Sci Eng. 2022 Nov 14;8(11):4643-4647. doi: 10.1021/acsbiomaterials.1c01536. Epub 2022 Jun 27. ACS Biomater Sci Eng. 2022. PMID: 35760397 Free PMC article. Review.
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