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SIESTA input and output files for calculations on γ-glycine

Curtin University
Andrew Rohl (Aggregated by) Andrew Rohl (Aggregated by) Bart Kahr (Aggregated by) Damien Carter (Aggregated by)
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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:doi10.4225/06/564AA162170CB&rft.title=SIESTA input and output files for calculations on γ-glycine&rft.identifier=10.4225/06/564AA162170CB&rft.publisher=Curtin University&rft.description=This dataset is an archive of input and output SIESTA files for simulations of the enantioselective adsorption of organic compounds on crystal surfaces. In particular, these files contain the results of the adsorption of pyrimidyl-5-carbaldehyde and 2-methylpyrimidyl-5-carbaldehyde on surfaces of γ-glycine.&rft.creator=Andrew Rohl&rft.creator=Andrew Rohl&rft.creator=Bart Kahr&rft.creator=Damien Carter&rft.date=2015&rft.relation=http://doi.org/10.1007/s00214-012-1125-y&rft_rights=This dataset is made available under a Creative Commons Attribution 4.0 International licence https://creativecommons.org/licenses/by/4.0/&rft_rights=CC BY: Attribution 4.0 http://creativecommons.org/licenses/by/4.0/&rft_subject=theoretical and computational chemistry&rft_subject=molecular modelling&rft_subject=Soai reaction&rft_subject=crystal surfaces&rft_subject=enantioselectivity&rft_subject=Theoretical and Computational Chemistry not elsewhere classified&rft_subject=CHEMICAL SCIENCES&rft_subject=THEORETICAL AND COMPUTATIONAL CHEMISTRY&rft.type=dataset&rft.language=English Access the data
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This dataset is made available under a Creative Commons Attribution 4.0 International licence
https://creativecommons.org/licenses/by/4.0/

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This dataset is an archive of input and output SIESTA files for simulations of the enantioselective adsorption of organic compounds on crystal surfaces. In particular, these files contain the results of the adsorption of pyrimidyl-5-carbaldehyde and 2-methylpyrimidyl-5-carbaldehyde on surfaces of γ-glycine.

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Chemical Sciences | Soai reaction | Theoretical and Computational Chemistry | Theoretical and Computational Chemistry Not Elsewhere Classified | crystal surfaces | enantioselectivity | molecular modelling | theoretical and computational chemistry |

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