Full descriptionThis 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.
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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- DOI : 10.4225/06/564AA162170CB