Zobrazeno 1 - 10
of 45
pro vyhledávání: '"Farrow, Matthew R."'
Autor:
Xie, Zijuan, Sui, Yu, Buckeridge, John, Catlow, C. Richard A., Keal, Thomas W., Sherwood, Paul, Walsh, Aron, Farrow, Matthew R., Scanlon, David O., Woodley, Scott M., Sokol, Alexey A.
The semiconducting behaviour and optoelectronic response of gallium nitride is governed by point defect processes, which, despite many years of research, remain poorly understood. The key difficulty in the description of the dominant charged defects
Externí odkaz:
http://arxiv.org/abs/1803.06273
Autor:
Berger, Daniel, Logsdail, Andrew J., Oberhofer, Harald, Farrow, Matthew R., Catlow, C. Richard A., Sherwood, Paul, Sokol, Alexey A., Blum, Volker, Reuter, Karsten
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential functionality into FH
Externí odkaz:
http://arxiv.org/abs/1404.2130
Atomistic non-equilibrium molecular dynamics (NEMD) simulations of shock wave compression of quartz have been performed using the so-called BKS semi-empirical potential of van Beest, Kramer and van Santen to construct the Hugoniot of quartz. Our sche
Externí odkaz:
http://arxiv.org/abs/1107.2152
Autor:
Chutia, Arunabhiram, Silverwood, Ian P., Farrow, Matthew R., Scanlon, David O., Wells, Peter P., Bowker, Michael, Parker, Stewart F., Catlow, C. Richard A.
Publikováno v:
In Surface Science November 2016 653:45-54
Autor:
Chutia, Arunabhiram, Gibson, Emma, Farrow, Matthew R., Wells, Peter P., Scanlon, David O., Dimitratos, Nikolaos, Willock, David, Catlow, Richard
We report a detailed density functional theory (DFT) study in conjunction with extended X-ray absorption fine structure (EXAFS) experiments on the geometrical and local electronic properties of Cu adatoms and Cu(II) ions in presence of water molecule
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::6ab5aa36854ded8f7ae922d76a7865dd
http://hdl.handle.net/11585/659461
http://hdl.handle.net/11585/659461
Autor:
Lazauskas, Tomas, Sokol, Alexey A., Buckeridge, John, Catlow, C Richard A, Escher, Susanne G. E. T., Farrow, Matthew R., Mora-Fonz, David, Blum, Volker W., Phaahla, Tshegofatso M., Chauke, Hasani R., Ngoepe, Phuti E., Woodley, Scott M.
We have performed a genetic algorithm search on the tight-binding interatomic potential energy surface (PES) for small TiN (N = 2–32) clusters. The low energy candidate clusters were further refined using density functional theory (DFT) calculation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=core_ac_uk__::9193b44a77aeee24a32fc6ad5562e83f
https://orca.cardiff.ac.uk/id/eprint/112165/1/c8cp00406d.pdf
https://orca.cardiff.ac.uk/id/eprint/112165/1/c8cp00406d.pdf
Autor:
Lu, You, Farrow, Matthew R., Sokol, Alexey A., Catlow, C. Richard A., Sherwood, Paul, Keal, Thomas W.
We have implemented a two-level task-farming parallelisation framework in the new Python-based version of the ChemShell multiscale computational chemistry environment. Compared to the non–task-farmed code, we have achieved speedup factors of up to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::64ca2f28342acc926d37c61f3ece3220
Akademický článek
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Akademický článek
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Autor:
Mora-Fonz, David, Lazauskas, Tomas, Farrow, Matthew R., Catlow, C. Richard A., Woodley, Scott M., Sokol, Alexey A.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=core_ac_uk__::720bad7ee2de76d05f794ff674b475aa
https://orca.cardiff.ac.uk/id/eprint/102689/1/acs.chemmater.7b01487.pdf
https://orca.cardiff.ac.uk/id/eprint/102689/1/acs.chemmater.7b01487.pdf