Model - state-of-the-art modelling and computational analysis of reactive sites: general discussion

Basheer Chanbasha; Miquel Costas; Jorge Echeverría; Odile Eisenstein; Mark Greenhalgh; Pierre Kennepohl; Adam Kirrander; Pim R Linnebank; Stuart A Macgregor; Kamran T Mahmudov; Carlos Martín-Fernández; Eva Meeus; Josh Morris; Robin N Perutz; Albert Poater; Joost N H Reek; Ian Rouse; Dean Toste; Cristina Trujillo; Thomas R Ward; Julia A Weinstein; Andrew S Weller

doi:10.1039/d3fd90015k

Model - state-of-the-art modelling and computational analysis of reactive sites: general discussion

Basheer Chanbasha, Miquel Costas, Jorge Echeverría, Odile Eisenstein, Mark Greenhalgh, Pierre Kennepohl, Adam Kirrander, Pim R Linnebank, Stuart A Macgregor, Kamran T Mahmudov, Carlos Martín-Fernández, Eva Meeus, Josh Morris, Robin N Perutz, Albert Poater, Joost N H Reek, Ian Rouse, Dean Toste, Cristina Trujillo, Thomas R WardJulia A Weinstein, Andrew S Weller

Chemistry

Research output: Contribution to journal › Comment/debate

Original language	English
Journal	FARADAY DISCUSSIONS
DOIs	https://doi.org/10.1039/d3fd90015k
Publication status	E-pub ahead of print - 21 Jul 2023

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10.1039/d3fd90015k

Cite this

Chanbasha, B., Costas, M., Echeverría, J., Eisenstein, O., Greenhalgh, M., Kennepohl, P., Kirrander, A., Linnebank, P. R., Macgregor, S. A., Mahmudov, K. T., Martín-Fernández, C., Meeus, E., Morris, J., Perutz, R. N., Poater, A., Reek, J. N. H., Rouse, I., Toste, D., Trujillo, C., ... Weller, A. S. (2023). Model - state-of-the-art modelling and computational analysis of reactive sites: general discussion. FARADAY DISCUSSIONS. Advance online publication. https://doi.org/10.1039/d3fd90015k

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title = "Model - state-of-the-art modelling and computational analysis of reactive sites: general discussion",

author = "Basheer Chanbasha and Miquel Costas and Jorge Echeverr{\'i}a and Odile Eisenstein and Mark Greenhalgh and Pierre Kennepohl and Adam Kirrander and Linnebank, {Pim R} and Macgregor, {Stuart A} and Mahmudov, {Kamran T} and Carlos Mart{\'i}n-Fern{\'a}ndez and Eva Meeus and Josh Morris and Perutz, {Robin N} and Albert Poater and Reek, {Joost N H} and Ian Rouse and Dean Toste and Cristina Trujillo and Ward, {Thomas R} and Weinstein, {Julia A} and Weller, {Andrew S}",

year = "2023",

month = jul,

day = "21",

doi = "10.1039/d3fd90015k",

language = "English",

journal = "FARADAY DISCUSSIONS",

issn = "1364-5498",

publisher = "The Royal Society of Chemistry",

}

Chanbasha, B, Costas, M, Echeverría, J, Eisenstein, O, Greenhalgh, M, Kennepohl, P, Kirrander, A, Linnebank, PR, Macgregor, SA, Mahmudov, KT, Martín-Fernández, C, Meeus, E, Morris, J, Perutz, RN, Poater, A, Reek, JNH, Rouse, I, Toste, D, Trujillo, C, Ward, TR, Weinstein, JA & Weller, AS 2023, 'Model - state-of-the-art modelling and computational analysis of reactive sites: general discussion', FARADAY DISCUSSIONS. https://doi.org/10.1039/d3fd90015k

TY - JOUR

T1 - Model - state-of-the-art modelling and computational analysis of reactive sites

T2 - general discussion

AU - Chanbasha, Basheer

AU - Costas, Miquel

AU - Echeverría, Jorge

AU - Eisenstein, Odile

AU - Greenhalgh, Mark

AU - Kennepohl, Pierre

AU - Kirrander, Adam

AU - Linnebank, Pim R

AU - Macgregor, Stuart A

AU - Mahmudov, Kamran T

AU - Martín-Fernández, Carlos

AU - Meeus, Eva

AU - Morris, Josh

AU - Perutz, Robin N

AU - Poater, Albert

AU - Reek, Joost N H

AU - Rouse, Ian

AU - Toste, Dean

AU - Trujillo, Cristina

AU - Ward, Thomas R

AU - Weinstein, Julia A

AU - Weller, Andrew S

PY - 2023/7/21

Y1 - 2023/7/21

U2 - 10.1039/d3fd90015k

DO - 10.1039/d3fd90015k

M3 - Comment/debate

C2 - 37477596

SN - 1364-5498

JO - FARADAY DISCUSSIONS

JF - FARADAY DISCUSSIONS

ER -