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Lu, Y, Sen, K, Yong, C, Gunn, DSD, Purton, JA, Guan, J, Desmoutier, A, Abdul Nasir, J, Zhang, X, Zhu, L, Hou, Q, Jackson-Masters, J, Watts, S, Hanson, R, Thomas, HN, Jayawardena, O, Logsdail, AJ, Woodley, SM, Senn, HM
, Sherwood, P, Catlow, CRA, Sokol, AA & Keal, TW 2023, '
Multiscale QM/MM modelling of catalytic systems with ChemShell',
Physical Chemistry Chemical Physics, vol. 25, no. 33, pp. 21816-21835.
https://doi.org/10.1039/d3cp00648dAPA
Lu, Y., Sen, K., Yong, C., Gunn, D. S. D., Purton, J. A., Guan, J., Desmoutier, A., Abdul Nasir, J., Zhang, X., Zhu, L., Hou, Q., Jackson-Masters, J., Watts, S., Hanson, R., Thomas, H. N., Jayawardena, O., Logsdail, A. J., Woodley, S. M., Senn, H. M., ... Keal, T. W. (2023).
Multiscale QM/MM modelling of catalytic systems with ChemShell.
Physical Chemistry Chemical Physics,
25(33), 21816-21835.
https://doi.org/10.1039/d3cp00648dVancouver
Author
Bibtex
@article{41cfc4670a804534b196d6a019f0da62,
title = "Multiscale QM/MM modelling of catalytic systems with ChemShell",
abstract = "We present an overview of recent developments in the computational chemistry environment ChemShell for multiscale QM/MM modelling of biomolecular and materials catalysts, together with a survey of recent catalysis applications using ChemShell.",
keywords = "Physical and Theoretical Chemistry, General Physics and Astronomy",
author = "You Lu and Kakali Sen and Chin Yong and Gunn, {David S. D.} and Purton, {John A.} and Jingcheng Guan and Alec Desmoutier and {Abdul Nasir}, Jamal and Xingfan Zhang and Lei Zhu and Qing Hou and Joe Jackson-Masters and Sam Watts and Rowan Hanson and Thomas, {Harry N.} and Omal Jayawardena and Logsdail, {Andrew J.} and Woodley, {Scott M.} and Senn, {Hans M.} and Paul Sherwood and Catlow, {C. Richard A.} and Sokol, {Alexey A.} and Keal, {Thomas W.}",
year = "2023",
month = apr,
day = "20",
doi = "10.1039/d3cp00648d",
language = "English",
volume = "25",
pages = "21816--21835",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "33",
}
RIS
TY - JOUR
T1 - Multiscale QM/MM modelling of catalytic systems with ChemShell
AU - Lu, You
AU - Sen, Kakali
AU - Yong, Chin
AU - Gunn, David S. D.
AU - Purton, John A.
AU - Guan, Jingcheng
AU - Desmoutier, Alec
AU - Abdul Nasir, Jamal
AU - Zhang, Xingfan
AU - Zhu, Lei
AU - Hou, Qing
AU - Jackson-Masters, Joe
AU - Watts, Sam
AU - Hanson, Rowan
AU - Thomas, Harry N.
AU - Jayawardena, Omal
AU - Logsdail, Andrew J.
AU - Woodley, Scott M.
AU - Senn, Hans M.
AU - Sherwood, Paul
AU - Catlow, C. Richard A.
AU - Sokol, Alexey A.
AU - Keal, Thomas W.
PY - 2023/4/20
Y1 - 2023/4/20
N2 - We present an overview of recent developments in the computational chemistry environment ChemShell for multiscale QM/MM modelling of biomolecular and materials catalysts, together with a survey of recent catalysis applications using ChemShell.
AB - We present an overview of recent developments in the computational chemistry environment ChemShell for multiscale QM/MM modelling of biomolecular and materials catalysts, together with a survey of recent catalysis applications using ChemShell.
KW - Physical and Theoretical Chemistry
KW - General Physics and Astronomy
U2 - 10.1039/d3cp00648d
DO - 10.1039/d3cp00648d
M3 - Journal article
VL - 25
SP - 21816
EP - 21835
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 33
ER -
