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O'Malley, Alexander J, Logsdail, A. J, Sokol, A. A, Catlow, C. R. A
Published in Faraday discussions (01.01.2016)
Published in Faraday discussions (01.01.2016)
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NWChem: Past, present, and future
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Published in The Journal of chemical physics (14.05.2020)
Published in The Journal of chemical physics (14.05.2020)
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Segregation effects on the properties of (AuAg)
Gould, A L, Heard, C J, Logsdail, A J, Catlow, C R A
Published in Physical chemistry chemical physics : PCCP (21.10.2014)
Published in Physical chemistry chemical physics : PCCP (21.10.2014)
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Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5The raw data from which all energetic results were derived is available to access at DOI: 10.17035/d.2018.0065325466.Electronic supplementary information (ESI) available: Additional computational details are provided, specifically: energetic parameters such as comparison between normal and dispersion-corrected density functionals (Table S1), variation of vibrational frequencies with size of relaxed region
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Segregation effects on the properties of (AuAg) 147
Gould, A. L., Heard, C. J., Logsdail, A. J., Catlow, C. R. A.
Published in Physical chemistry chemical physics : PCCP (17.09.2014)
Published in Physical chemistry chemical physics : PCCP (17.09.2014)
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Segregation effects on the properties of (AuAg)147Electronic supplementary information (ESI) available: Figure of geometrically decomposed atomic arrangement for Au13Ag134 and Au55Ag92 alloys; table of the differences in Eb and Eexc for all investigated systems, along with EF; plot of EGuptab and EDFTb against σ; plots of the DOS for alloy and core@shell structures with varying Ag : Au ratios. See DOI: 10.1039/c4cp00753k
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Segregation effects on the properties of (AuAg) sub(147)
Gould, AL, Heard, C J, Logsdail, AJ, Catlow, CRA
Published in Physical chemistry chemical physics : PCCP (01.09.2014)
Published in Physical chemistry chemical physics : PCCP (01.09.2014)
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Journal Article
NWChem: Past, Present, and Future
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Published in arXiv.org (26.05.2020)
Published in arXiv.org (26.05.2020)
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