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. Ward

Julia A. Weinstein, Andrew S. Weller

Research output: Contribution to journal › Comment/debate

Original language	English
Pages (from-to)	336-355
Number of pages	20
Journal	Faraday Discussions
Volume	244
DOIs	https://doi.org/10.1039/d3fd90015k
State	Published - 21 Jul 2023

ASJC Scopus subject areas

Physical and Theoretical Chemistry

Access to Document

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, 244, 336-355. https://doi.org/10.1039/d3fd90015k

@article{9527c4995a0b46dfb97a7c94adba68e0,

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",

volume = "244",

pages = "336--355",

journal = "Faraday Discussions",

issn = "1359-6640",

publisher = "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, vol. 244, pp. 336-355. 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

UR - https://www.scopus.com/pages/publications/85167842649

U2 - 10.1039/d3fd90015k

DO - 10.1039/d3fd90015k

M3 - Comment/debate

C2 - 37477596

AN - SCOPUS:85167842649

SN - 1359-6640

VL - 244

SP - 336

EP - 355

JO - Faraday Discussions

JF - Faraday Discussions

ER -