Big data and simulations in NMR crystallography: general discussion

Sharon E. Ashbrook; Gregory J. O. Beran; Jan Blahut; Frederic Blanc; Carlos Bornes; Lee Brammer; Steven P. Brown; Thibault Charpentier; Martin Dracinsky; Marta K. Dudek; Lyndon Emsley; Carl H. Fleischer III; Andrew L. Goodwin; Angela F. Harper; Kenneth D. M. Harris; Paul Hodgkinson; Michael A. Hope; Colan E. Hughes; Simone S. Kocher; Zhiyuan Li; Andrew J. Morris; Leonard J. Muller; Sten O. Nilsson Lill; Sarah L. Price; Benjamin J. Rhodes; Daria Torodii

doi:10.1039/d4fd90054e

Big data and simulations in NMR crystallography: general discussion

Sharon E. Ashbrook
, Gregory J. O. Beran
, Jan Blahut
, Frederic Blanc
, Carlos Bornes
, Lee Brammer
, Steven P. Brown
, Thibault Charpentier
, Martin Dracinsky
, Marta K. Dudek
, Lyndon Emsley
, Carl H. Fleischer III
, Andrew L. Goodwin
, Angela F. Harper
, Kenneth D. M. Harris
, Paul Hodgkinson
, Michael A. Hope
, Colan E. Hughes
, Simone S. Kocher
, Zhiyuan Li

Andrew J. Morris, Leonard J. Muller, Sten O. Nilsson Lill, Sarah L. Price, Benjamin J. Rhodes, Daria Torodii

Research output: Contribution to journal › Comment/debate › peer-review

Original language	English
Pages (from-to)	159-191
Number of pages	33
Journal	Faraday Discussions
Volume	255
Early online date	10 Dec 2024
DOIs	https://doi.org/10.1039/d4fd90054e
Publication status	Published - 1 Jan 2025

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Cite this

Ashbrook, S. E., Beran, G. J. O., Blahut, J., Blanc, F., Bornes, C., Brammer, L., Brown, S. P., Charpentier, T., Dracinsky, M., Dudek, M. K., Emsley, L., Fleischer III, C. H., Goodwin, A. L., Harper, A. F., Harris, K. D. M., Hodgkinson, P., Hope, M. A., Hughes, C. E., Kocher, S. S., ... Torodii, D. (2025). Big data and simulations in NMR crystallography: general discussion. Faraday Discussions, 255, 159-191. https://doi.org/10.1039/d4fd90054e

@article{ca40c282b50b463cbf2d421a7d86f7ca,

title = "Big data and simulations in NMR crystallography: general discussion",

author = "Ashbrook, \{Sharon E.\} and Beran, \{Gregory J. O.\} and Jan Blahut and Frederic Blanc and Carlos Bornes and Lee Brammer and Brown, \{Steven P.\} and Thibault Charpentier and Martin Dracinsky and Dudek, \{Marta K.\} and Lyndon Emsley and \{Fleischer III\}, \{Carl H.\} and Goodwin, \{Andrew L.\} and Harper, \{Angela F.\} and Harris, \{Kenneth D. M.\} and Paul Hodgkinson and Hope, \{Michael A.\} and Hughes, \{Colan E.\} and Kocher, \{Simone S.\} and Zhiyuan Li and Morris, \{Andrew J.\} and Muller, \{Leonard J.\} and Lill, \{Sten O. Nilsson\} and Price, \{Sarah L.\} and Rhodes, \{Benjamin J.\} and Daria Torodii",

year = "2025",

month = jan,

day = "1",

doi = "10.1039/d4fd90054e",

language = "English",

volume = "255",

pages = "159--191",

journal = "Faraday Discussions",

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publisher = "Royal Society of Chemistry",

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Ashbrook, SE, Beran, GJO, Blahut, J, Blanc, F, Bornes, C, Brammer, L, Brown, SP, Charpentier, T, Dracinsky, M, Dudek, MK, Emsley, L, Fleischer III, CH, Goodwin, AL, Harper, AF, Harris, KDM, Hodgkinson, P, Hope, MA, Hughes, CE, Kocher, SS, Li, Z, Morris, AJ, Muller, LJ, Lill, SON, Price, SL, Rhodes, BJ & Torodii, D 2025, 'Big data and simulations in NMR crystallography: general discussion', Faraday Discussions, vol. 255, pp. 159-191. https://doi.org/10.1039/d4fd90054e

TY - JOUR

T1 - Big data and simulations in NMR crystallography

T2 - general discussion

AU - Ashbrook, Sharon E.

AU - Beran, Gregory J. O.

AU - Blahut, Jan

AU - Blanc, Frederic

AU - Bornes, Carlos

AU - Brammer, Lee

AU - Brown, Steven P.

AU - Charpentier, Thibault

AU - Dracinsky, Martin

AU - Dudek, Marta K.

AU - Emsley, Lyndon

AU - Fleischer III, Carl H.

AU - Goodwin, Andrew L.

AU - Harper, Angela F.

AU - Harris, Kenneth D. M.

AU - Hodgkinson, Paul

AU - Hope, Michael A.

AU - Hughes, Colan E.

AU - Kocher, Simone S.

AU - Li, Zhiyuan

AU - Morris, Andrew J.

AU - Muller, Leonard J.

AU - Lill, Sten O. Nilsson

AU - Price, Sarah L.

AU - Rhodes, Benjamin J.

AU - Torodii, Daria

PY - 2025/1/1

Y1 - 2025/1/1

U2 - 10.1039/d4fd90054e

DO - 10.1039/d4fd90054e

M3 - Comment/debate

C2 - 39641196

SN - 1359-6640

VL - 255

SP - 159

EP - 191

JO - Faraday Discussions

JF - Faraday Discussions

ER -