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125 results

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Page 1
Discovering trends in big data: general discussion.
Albornoz RV, Antypov D, Blanke G, Borges I Jr, Marulanda Bran A, Cheung J, Collins CM, David N, Day GM, Deringer VL, Draxl C, Eardley-Brunt A, Evans ML, Fairlamb I, Fieseler K, Franklin BA, George J, Grundy J, Johal J, Kalikadien AV, Kapil V, Kotopanov L, Kumar V, Kuttner C, Lederbauer M, Ojeda-Porras AC, Pang J, Parkes M, Pemberton M, Ruscic B, Ryder MR, Sakaushi K, Saleh G, Savoie BM, Schwaller P, Skjelstad BB, Sun W, Taniguchi T, Taylor CR, Torrisi S, Vishnoi S, Walsh A, Wu R. Albornoz RV, et al. Among authors: day gm. Faraday Discuss. 2024 Dec 18. doi: 10.1039/d4fd90063d. Online ahead of print. Faraday Discuss. 2024. PMID: 39692143 No abstract available.
Discovering chemical structure: general discussion.
Aspuru-Guzik A, Bechtel T, Bernales V, Biggin PC, Bigi F, Borges I Jr, Briling KR, Cheung J, Collins CM, Darmawan KK, David N, Day GM, Deringer VL, Draxl C, Dyer M, Eardley-Brunt A, Evans R, Fairlamb I, Franklin BA, George J, Goulding M, Grundy J, Hafizi R, Hakkennes M, Hickey N, James G, Juraskova V, Kalikadien AV, Kapil V, Kulik HJ, Kumar V, Kuttner C, Lederbauer M, Lou Y, Mante E, Marsh L, Martin J, Middleton C, Nematiaram T, Pare CWP, Pasca B, Pickard CJ, Ruscic B, Ryder MR, Savoie BM, Sun W, Szczypiński FT, Taniguchi T, Torrisi S, Vishnoi S, Walsh A, Wang S. Aspuru-Guzik A, et al. Among authors: day gm. Faraday Discuss. 2024 Dec 12. doi: 10.1039/d4fd90061h. Online ahead of print. Faraday Discuss. 2024. PMID: 39665275 No abstract available.
Discovering structure-property correlations: general discussion.
Anker AS, Aspuru-Guzik A, Ben Mahmoud C, Bennett S, Briling KR, Changiarath A, Chong S, Collins CM, Cooper AI, Crusius D, Darmawan KK, Das B, David N, Day GM, Deringer VL, Duarte F, Eardley-Brunt A, Evans ML, Evans R, Fairlamb I, Franklin BA, Frey J, Ganose AM, Goulding M, Hafizi R, Hakkennes M, Hickey N, James G, Jelfs KE, Kalikadien AV, Kapil V, Koczor-Benda Z, Krammer F, Kulik HJ, Kumar V, Kuttner C, Lam E, Lou Y, Mante E, Martin J, Mroz AM, Nematiaram T, Pare CWP, Patra S, Proudfoot J, Ruscic B, Ryder MR, Sakaushi K, Saßmannshausen J, Savoie BM, Schneider N, Schwaller P, Skjelstad BB, Sun W, Szczypiński FT, Torrisi S, Ueltzen K, Vishnoi S, Walsh A, Wang X, Wilson C, Wu R, Zeitler J. Anker AS, et al. Among authors: day gm. Faraday Discuss. 2024 Dec 13. doi: 10.1039/d4fd90062f. Online ahead of print. Faraday Discuss. 2024. PMID: 39670482 No abstract available.
Discovering synthesis targets: general discussion.
Anker AS, Aspuru-Guzik A, Bechtel T, Bigi F, Briling KR, Das B, David N, Day GM, Deringer VL, Dyer M, Eardley-Brunt A, Evans ML, Evans R, Franklin BA, Ganose AM, George J, Goulding M, Hickey N, James G, Kalikadien AV, Kapil V, Kulik HJ, Kumar V, Kuttner C, Lam E, Lederbauer M, Lou Y, Martin J, Marulanda Bran A, Mathea M, Pickard CJ, Ruscic B, Ryder MR, Sabanza Gil V, Schwaller P, Segler MHS, Sun W, Tanovic S, Treyde W, Walsh A, Wu R. Anker AS, et al. Among authors: day gm. Faraday Discuss. 2024 Dec 18. doi: 10.1039/d4fd90064b. Online ahead of print. Faraday Discuss. 2024. PMID: 39692150 No abstract available.
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: day gm. Faraday Discuss. 2018 Oct 26;211(0):325-381. doi: 10.1039/C8FD90031K. Faraday Discuss. 2018. PMID: 30302459 No abstract available.
Structure searching methods: general discussion.
Addicoat M, Adjiman CS, Arhangelskis M, Beran GJO, Brandenburg JG, Braun DE, Burger V, Burow A, Collins C, Cooper A, Day GM, Deringer VL, Dyer MS, Hare A, Jelfs KE, Keupp J, Konstantinopoulos S, Li Y, Ma Y, Marom N, McKay D, Mellot-Draznieks C, Mohamed S, Neumann M, Nilsson Lill S, Nyman J, Oganov AR, Price SL, Reutzel-Edens S, Ruggiero M, Sastre G, Schmid R, Schmidt J, Schön JC, Spackman P, Tsuzuki S, Woodley SM, Yang S, Zhu Q. Addicoat M, et al. Among authors: day gm. Faraday Discuss. 2018 Oct 26;211(0):133-180. doi: 10.1039/c8fd90030b. Faraday Discuss. 2018. PMID: 30307457 No abstract available.
Applications of crystal structure prediction - inorganic and network structures: general discussion.
Burger V, Claeyssens F, Davies DW, Day GM, Dyer MS, Hare A, Li Y, Mellot-Draznieks C, Mitchell JBO, Mohamed S, Oganov AR, Price SL, Ruggiero M, Ryder MR, Sastre G, Schön JC, Spackman P, Woodley SM, Zhu Q. Burger V, et al. Among authors: day gm. Faraday Discuss. 2018 Oct 26;211(0):613-642. doi: 10.1039/c8fd90034e. Faraday Discuss. 2018. PMID: 30298165 No abstract available.
Applications of crystal structure prediction - organic molecular structures: general discussion.
Adjiman CS, Brandenburg JG, Braun DE, Cole J, Collins C, Cooper AI, Cruz-Cabeza AJ, Day GM, Dudek M, Hare A, Iuzzolino L, McKay D, Mitchell JBO, Mohamed S, Neelamraju S, Neumann M, Nilsson Lill S, Nyman J, Oganov AR, Price SL, Pulido A, Reutzel-Edens S, Rietveld I, Ruggiero MT, Schön JC, Tsuzuki S, van den Ende J, Woollam G, Zhu Q. Adjiman CS, et al. Among authors: day gm. Faraday Discuss. 2018 Oct 26;211(0):493-539. doi: 10.1039/c8fd90032a. Faraday Discuss. 2018. PMID: 30285020 No abstract available.
125 results