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Beilstein J. Org. Chem. 2014, 10, 1775–1784, doi:10.3762/bjoc.10.185
Graphical Abstract
Figure 1: Preferred adsorption sites for benzene: threefold hollow for M(111) (a), fourfold hollow for M(100)...
Figure 2: Benzene on Cu, Ag, and Au surfaces. Calculated adsorption energies in kJ/mol for M(111), M(100), an...
Figure 3: Potential curves for the adsorption of benzene on the (a) Ag(111), (b) Ag(100), and (c) Ag(110) sur...
Beilstein J. Org. Chem. 2014, 10, 1299–1307, doi:10.3762/bjoc.10.131
Figure 1: Chemical structure of the investigated systems. Left: Double bond within the axle; Right: Single bo...
Figure 2: Molecular geometry of one rotaxane optimized in periodic boundaries at the PBE-D3/1000 eV level. Hy...
Figure 3: Electrostatic potential for the complexes 2a@1 (top left), 2e@1 (middle left), 2h@1 (lower left) an...
Figure 4: Interaction energies plotted against the Hammett σ parameters. The values are given in Table 1. Black curv...