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Input and selected output files for simulations of benzene adsorbed on the Cu (111) surface

Curtin University
Carter, Damien ; Rohl, Andrew
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ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.4225/06/4ED6B979EBHE7&rft.title=Input and selected output files for simulations of benzene adsorbed on the Cu (111) surface&rft.identifier=10.4225/06/4ED6B979EBHE7&rft.publisher=Curtin University&rft.description=Pseudopotentials and output files for SIESTA calculations of benzene adsorbed on the (111) surface of copper. These files include the optimised copper bulk, native (111) copper surface and the adsorption calculations. The calculations utilise the revPBE, vdW-DF (revPBE), vdW-DF(optB88-vdW) and vdW-DF2(rPW86) functionals.&rft.creator=Carter, Damien &rft.creator=Rohl, Andrew &rft.date=2014&rft_rights=CC-BY 3.0 AU http://creativecommons.org/licenses/by/3.0/au/&rft_subject=Theoretical and Computational Chemistry not elsewhere classified&rft_subject=CHEMICAL SCIENCES&rft_subject=THEORETICAL AND COMPUTATIONAL CHEMISTRY&rft_place=Bentley&rft.type=dataset&rft.language=English Access the data
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Pseudopotentials and output files for SIESTA calculations of benzene adsorbed on the (111) surface of copper. These files include the optimised copper bulk, native (111) copper surface and the adsorption calculations. The calculations utilise the revPBE, vdW-DF (revPBE), vdW-DF(optB88-vdW) and vdW-DF2(rPW86) functionals.

Created: 2014-09-17

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Chemical Sciences | Theoretical and Computational Chemistry | Theoretical and Computational Chemistry Not Elsewhere Classified |

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