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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... Click to show full 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...
Keywords:
diradical character;
mechanical control;
molecular conductance;
control molecular;
conductance;
conductance diradical
Journal Title: Journal of Physical Chemistry C
Year Published: 2020
Link to full text (if available)
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Journal Title: Journal of Physical Chemistry C
Year Published: 2020
Link to full text (if available)
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recommendations!