Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Richard M. Fogarty"'
Publikováno v:
Physical Chemistry Chemical Physics. 25:5989-6001
Understanding hydrogen-metal interactions is important in various fields of surface science, including the aqueous corrosion of metals. The interaction between atomic H and a Mg surface is a key process for the formation of sub-surface Mg hydride, wh
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::25d5275fbe48142c34d5e4c6cf551b19
https://doi.org/10.1039/d2cp05242c
https://doi.org/10.1039/d2cp05242c
In this work, we present a novel force-based scheme to perform hybrid quantum mechanics/molecular mechanics (QM/MM) computations. The proposed scheme becomes especially relevant for the simulation of host-guest molecular systems, where the descriptio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1eeecd5ee042736b2827f12b6f9487b4
http://hdl.handle.net/10044/1/93902
http://hdl.handle.net/10044/1/93902
Autor:
Alexander Large, Kevin R. J. Lovelock, Richard M. Fogarty, Coby J. Clarke, Pilar Ferrer, Roger A. Bennett, Ekaterina Gousseva, Peter Licence, David A. Duncan, Jake M. Seymour, Robert G. Palgrave, Federica Venturini
Publikováno v:
Physical chemistry chemical physics : PCCP. 23(37)
Ionic liquid (IL) valence electronic structure provides key descriptors for understanding and predicting IL properties. The ionisation energies of 60 ILs are measured and the most readily ionised valence state of each IL (the highest occupied molecul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::99bc10371135147f11fc268328174cf9
https://pubmed.ncbi.nlm.nih.gov/34545382
https://pubmed.ncbi.nlm.nih.gov/34545382
Autor:
Jake M. Seymour, Robert H. Temperton, Craig T. Stoppiello, Andrei N. Khlobystov, Thomas W. Chamberlain, Richard M. Fogarty, Graham A. Rance, Alastair Baker, Antonio Attanzio, James N. O'Shea, Pierrick Clément, Xinzhao Xu, Brendan Hall, Matteo Palma, Richard A. Bourne, Kevin R. J. Lovelock
Publikováno v:
Angewandte Chemie. 131:10033-10037
We present the synthesis of metal nanowires in a multiplexed device configuration using single-walled carbon nanotubes (SWNTs) as nanoscale vector templates. The SWNT templates control the dimensionality of the wires, allowing precise control of thei
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f2b0dc889e6b40abd71d3ecd09815422
https://doi.org/10.1002/ange.201902857
https://doi.org/10.1002/ange.201902857
Publikováno v:
Physical Review Materials. 4
We describe a systematic approach to building ab initio tight-binding models and apply this to hexagonal metals Mg and Zr. Our models contain three approximations to plane-wave density functional theory (DFT): (i) we use a small basis set, (ii) we ap
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e0700ac62c34322fe8e27304ffad3aef
https://doi.org/10.1103/physrevmaterials.4.113806
https://doi.org/10.1103/physrevmaterials.4.113806
Autor:
Graham A. Rance, Jun Yuan, Michael W. Fay, Andrei N. Khlobystov, Thomas W. Chamberlain, Craig T. Stoppiello, Richard M. Fogarty, Paul Thompson, Ziyou Li, Ute Kaiser, Akos Botos, Johannes Biskupek, Kevin R. J. Lovelock, Richard A. Bourne
Publikováno v:
Nanoscale. 9:14385-14394
The preparation of inorganic nanomaterials with a desired structure and specific properties requires the ability to strictly control their size, shape and composition. A series of chemical reactions with platinum compounds carried out within the 1.5
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4083717b5621f73e4bfbb91f795e159a
https://doi.org/10.1039/c7nr05976k
https://doi.org/10.1039/c7nr05976k
Autor:
Kevin R. J. Lovelock, Patricia A. Hunt, Ignacio J. Villar-Garcia, Richard A. Bourne, Richard M. Fogarty, Karsten Handrup, David J. Payne, Robert G. Palgrave
The atomic contributions to valence electronic structure for 37 ionic liquids (ILs) are identified using a combination of variable photon energy XPS, resonant Auger electron spectroscopy (RAES) and a subtraction method. The ILs studied include a dive
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3ce9db632a2e32bd9390f3b846bfc77f
http://hdl.handle.net/10044/1/72150
http://hdl.handle.net/10044/1/72150
Autor:
Robert J. Charlton, Peter D. Haynes, Nicholas D. M. Hine, Stuart Bogatko, Andrew P. Horsfield, Richard M. Fogarty, Martin Heeney, Tim J. Zuehlsdorff
An ab initio study of the effects of implicit and explicit hosts on the excited state properties of pentacene and its nitrogen-based derivatives has been performed using ground state density func- tional theory (DFT), time-dependent DFT and ∆SCF. W
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::763c0b704c577b648f38f5306c9e7524
http://hdl.handle.net/10044/1/57458
http://hdl.handle.net/10044/1/57458
Autor:
Kevin R. J. Lovelock, Paul Thompson, Rebecca Rowe, Matthew T. Clough, Agnieszka Brandt, Richard P. Matthews, Emily F. Smith, Richard A. Bourne, Thomas W. Chamberlain, Paul J. Corbett, Claire R. Ashworth, Richard M. Fogarty, Patricia A. Hunt, Robert G. Palgrave
Experimental near edge X-ray absorption fine structure (NEXAFS) spectra, X-ray photoelectron (XP) spectra and Auger electron spectra are reported for sulfur in ionic liquids (ILs) with a range of chemical structures. These values provide experimental
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::00cf1a187613e10547db074b01a92626
https://centaur.reading.ac.uk/73432/1/Sulfur_Charges_Paper_2ndsubmission_notrackchanges.pdf
https://centaur.reading.ac.uk/73432/1/Sulfur_Charges_Paper_2ndsubmission_notrackchanges.pdf
Autor:
Agnieszka Brandt-Talbot, Robert G. Palgrave, Richard A. Bourne, Richard M. Fogarty, Richard P. Matthews, Kevin R. J. Lovelock, Claire R. Ashworth, Tom Vander Hoogerstraete, Patricia A. Hunt
A combination of X-ray photoelectron spectroscopy (XPS) and near edge X-ray absorption fine structure (NEXAFS) spectroscopy have been used to provide an experimental measure of nitrogen atomic charge in nine ionic liquids (ILs). These experimental re
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c760838770dff7b46ec4f4e8d4439975
http://hdl.handle.net/10044/1/65385
http://hdl.handle.net/10044/1/65385