Developing an approach for first-principles catalyst design: application to carbon-capture catalysis

Kulik, H.J.; Wong, S.E.; Baker, S.E.; Valdez, C.A.; Satcher, J.H.; Aines, R.D.; Lightstone, F.C.

doi:10.1107/S2053229613027666

Acta Crystallographica Section C
Acta Crystallographica
Section C STRUCTURAL CHEMISTRY

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Figure 4
Comparison of product release (kcal mol⁻¹) for squeezed tetra-aza scaffolds (black circles) with the model ligand potential energy surface over the range 1.8–2.3 Å for the Zn—N bond distances d. Blue contour lines represent different dihedral angles, with light-blue shading covering the whole range of PES contours.

STRUCTURAL
CHEMISTRY

ISSN: 2053-2296

Volume 70| Part 2| January 2014| Pages 123-131

doi:10.1107/S2053229613027666

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