Zobrazeno 1 - 10
of 97
pro vyhledávání: '"Natalie Fey"'
Publikováno v:
Artificial Intelligence Chemistry, Vol 2, Iss 1, Pp 100055- (2024)
We have used a Ligand Knowledge Base for bidentate P,P-donor ligands of potential interest to homogeneous catalysis to compare three dimensionality reduction techniques, namely Principal Component Analysis (PCA), Uniform Manifold Approximation and Pr
Externí odkaz:
https://doaj.org/article/01e7247ef7574b6f99c3b8ce8bd8663a
Publikováno v:
McFord, A W, Butts, C P, Fey, N & Alder, R W 2021, ' 3× Axial vs 3× Equatorial : The ΔGGA Value Is a Robust Computational Measure of Substituent Steric Effects ', Journal of the American Chemical Society, vol. 143, no. 34, pp. 13573-13578 . https://doi.org/10.1021/jacs.1c04247
We define ΔGGA as the free energy change for the formal equilibrium: [13]G-H + 1-X-adamantane → [13]G-X + adamantane, where [13]G-H is the C13H22 fragment of all-trans graphane with 3-fold symmetry. This compares with a situation where the group X
Autor:
Derek J. Durand, Natalie Fey
Publikováno v:
Durand, D J & Fey, N 2021, ' Building a Toolbox for the Analysis and Prediction of Ligand and Catalyst Effects in Organometallic Catalysis ', Accounts of Chemical Research, vol. 54, no. 4, pp. 837-848 . https://doi.org/10.1021/acs.accounts.0c00807
Computers have become closely involved with most aspects of modern life, and these developments are tracked in the chemical sciences. Recent years have seen the integration of computing across chemical research, made possible by investment in equipme
Autor:
Roger W. Alder, Natalie Fey, Beatrice S. L. Collins, Aidan W. McFord, Craig P. Butts, Varinder K. Aggarwal, Valerio Fasano
Publikováno v:
Aggarwal, V K, Fasano, V, McFord, A W, Butts, C P, Collins, B S L, Fey, N & Alder, R W 2020, ' How big is the pinacol boronic ester as a substituent? ', Angewandte Chemie-International Edition . https://doi.org/10.1002/anie.202007776
The synthetically versatile pinacol boronic ester group (Bpin) is generally thought of as a bulky moiety because of the two adjacent quaternary sp3 -hydribized carbon atoms in its diol backbone. However, recent diastereoselective reactions reported i
Autor:
Jason M. Lynam, Natalie Fey
Publikováno v:
Fey, N & Lynam, J 2021, ' Computational mechanistic study in organometallic catalysis : Why prediction is still a challenge ', Wiley Interdisciplinary Reviews: Computational Molecular Science . https://doi.org/10.1002/wcms.1590
Although computational contributions to the understanding of organometallic homogeneous catalysts have become fairly routine, a step-change in the application of computational methods would be to achieve efficient, robust, and reliable prediction of
Publikováno v:
Journal of the American Chemical Society. 143(34)
We define Δ
Autor:
Philip Hinchliffe, Emily Lythell, Reynier Suardíaz, Marc W. van der Kamp, Adrian J. Mulholland, James Spencer, Natalie Fey
Publikováno v:
Suardíaz, R, Lythell, E, Hinchliffe, P, van der Kamp, M, Spencer, J, Fey, N & Mulholland, A J 2021, ' Catalytic mechanism of the colistin resistance protein MCR-1 ', Organic and Biomolecular Chemistry, vol. 19, no. 17, pp. 3813-3819 . https://doi.org/10.1039/D0OB02566F, https://doi.org/10.1039/d0ob02566f
Organic & Biomolecular Chemistry
Organic & Biomolecular Chemistry
The mcr-1 gene encodes a membrane-bound Zn2+-metalloenzyme, MCR-1, which catalyses phosphoethanolamine transfer onto bacterial lipid A, making bacteria resistant to colistin, a last-resort antibiotic. Mechanistic understanding of this process remains
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8d291390a5c1bbf5a08bbade65df2093
https://hdl.handle.net/1983/7bfff700-f580-4b48-962e-43fe01b6a0c7
https://hdl.handle.net/1983/7bfff700-f580-4b48-962e-43fe01b6a0c7
Autor:
Derek J. Durand, Natalie Fey
Publikováno v:
Durand, D & Fey, N 2019, ' Computational Ligand Descriptors for Catalyst Design ', Chemical Reviews, vol. 119, no. 11, pp. 6561-6594 . https://doi.org/10.1021/acs.chemrev.8b00588
Ligands, especially phosphines and carbenes, can play a key role in modifying and controlling homogeneous organometallic catalysts, and they often provide a convenient approach to fine-tuning the performance of known catalysts. The measurable outcome
Autor:
Jonathan D. Wilden, Simone Gallarati, Jennifer A. Love, David J. Nelson, Samuel Scott, Thomas Braun, David Schilter, Matthias Bauer, Aaron L. Odom, David L. Davies, Robert H. Morris, Vidar R. Jensen, Tolga Yaman, Jana Roithova, Yutaka Aoki, Kevin R. J. Lovelock, Alexander J Hamilton, Evert Jan Meijer, Jason M. Lynam, James W. Walton, Meghan E. Halse, Alison N. Hulme, Joseph S. Renny, Youichi Ishii, Shigeki Kuwata, Robin N. Perutz, Stuart MacGregor, Aiwen Lei, Laurel L. Schafer, Jamie A. Cadge, Martin Jakoobi, John M. Slattery, Todd B. Marder, Derek J. Durand, Ian J. S. Fairlamb, Guy C. Lloyd-Jones, Pierre Kennepohl, Natalie Fey, M. George, Odile Eisenstein, Ulrich Hintermair, Anthony Haynes, Megan Greaves, Markus Reiher, Jeremy N. Harvey, Daniel H. Ess, Patrick Morgan, Joseph M. Mwansa, Tom A. Young, Chun-Yuen Wong
Publikováno v:
Faraday Discussions
Faraday Discussions, Royal Society of Chemistry, 2019, 220, pp.144-178. ⟨10.1039/C9FD90070E⟩
Faraday Discussions, Royal Society of Chemistry, 2019, 220, pp.144-178. ⟨10.1039/C9FD90070E⟩
ispartof: FARADAY DISCUSSIONS vol:220 issue:0 pages:144-178 ispartof: location:England status: published
Publikováno v:
Green, A, Tinworth, C, Warriner, S, Nelson, A & Fey, N 2021, ' Computational Mapping of Dirhodium(II) Catalysts ', Chemistry-A European Journal, vol. 27, no. 7, pp. 2402-2409 . https://doi.org/10.1002/chem.202003801
Chemistry (Weinheim an Der Bergstrasse, Germany)
Chemistry (Weinheim an Der Bergstrasse, Germany)
The chemistry of dirhodium(II) catalysts is highly diverse, and can enable the synthesis of many different molecular classes. A tool to aid in catalyst selection, independent of mechanism and reactivity, would therefore be highly desirable. Here, we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b069372457f6384f96ec4ad65cc406e7