Mechanical Control of Molecular Conductance and Diradical Character in Bond Stretching and π-Stack Compression
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DOI: 10.1021/acs.jpcc.0c06198
Abstract: This is a longish, theoretical paper dealing with the molecular conductance of H2 and π-stacked ethylene. At different levels of theory ranging from single-determinant to multi-reference, from open... read more here.
Keywords: diradical character; mechanical control; molecular conductance; control molecular ... See more keywords