@article{kirk_dangi_habel-rodriguez_yang_shultz_zhang_2020, title={Transferrable property relationships between magnetic exchange coupling and molecular conductance}, volume={11}, ISSN={["2041-6539"]}, DOI={10.1039/d0sc04350h}, abstractNote={Calculated conductance through Aun–S–Bridge–S–Aun constructs are compared to experimental magnetic exchange coupling parameters in TpCum,MeZn(SQ–Bridge–NN) complexes, where SQ = semiquinone radical and NN = nitronylnitroxide radical.}, number={42}, journal={CHEMICAL SCIENCE}, author={Kirk, Martin L. and Dangi, Ranjana and Habel-Rodriguez, Diana and Yang, Jing and Shultz, David A. and Zhang, Jinyuan}, year={2020}, month={Nov}, pages={11425–11434} }
 @article{kirk_shultz_zhang_dangi_ingersol_yang_finney_sommer_wojtas_2017, title={Heterospin biradicals provide insight into molecular conductance and rectification}, volume={8}, ISSN={2041-6520 2041-6539}, url={http://dx.doi.org/10.1039/C7SC00073A}, DOI={10.1039/c7sc00073a}, abstractNote={Properties of two isomeric triplet ground state biradical molecules, which serve as constant-bias analogs of single-molecule electronic devices, are described and experimental results are compared with transport calculations in a device geometry.}, number={8}, journal={Chemical Science}, publisher={Royal Society of Chemistry (RSC)}, author={Kirk, Martin L. and Shultz, David A. and Zhang, Jinyuan and Dangi, Ranjana and Ingersol, Laura and Yang, Jing and Finney, Nathaniel S. and Sommer, Roger D. and Wojtas, Lukasz}, year={2017}, pages={5408–5415} }
 @article{stasiw_zhang_wang_dangi_stein_shultz_kirk_wojtas_sommer_2015, title={Determining the Conformational Landscape of a and pi Coupling Using para-Phenylene and "Aviram-Ratner" Bridges}, volume={137}, ISSN={["0002-7863"]}, DOI={10.1021/jacs.5b04629}, abstractNote={The torsional dependence of donor-bridge-acceptor (D-B-A) electronic coupling matrix elements (H(DA), determined from the magnetic exchange coupling, J) involving a spin SD = 1/2 metal semiquinone (Zn-SQ) donor and a spin S(A) = 1/2 nitronylnitroxide (NN) acceptor mediated by the σ/π-systems of para-phenylene and methyl-substituted para-phenylene bridges and by the σ-system of a bicyclo[2.2.2]octane (BCO) bridge are presented and discussed. The positions of methyl group(s) on the phenylene bridge allow for an experimentally determined evaluation of conformationally dependent (π) and conformationally independent (σ) contributions to the electronic and magnetic exchange couplings in these D-B-A biradicals at parity of D and A. The trend in the experimental magnetic exchange couplings are well described by CASSCF calculations. The torsional dependence of the pairwise exchange interactions are further illuminated in three-dimensional, "Ramachandran-type" plots that relate D-B and B-A torsions to both electronic and exchange couplings. Analysis of the magnetic data shows large variations in magnetic exchange (J ≈ 1-175 cm(-1)) and electronic coupling (H(DA) ≈ 450-6000 cm(-1)) as a function of bridge conformation relative to the donor and acceptor. This has allowed for an experimental determination of both the σ- and π-orbital contributions to the exchange and electronic couplings.}, number={29}, journal={JOURNAL OF THE AMERICAN CHEMICAL SOCIETY}, author={Stasiw, Daniel E. and Zhang, Jinyuan and Wang, Guangbin and Dangi, Ranjana and Stein, Benjamin W. and Shultz, David A. and Kirk, Martin L. and Wojtas, Lukasz and Sommer, Roger D.}, year={2015}, month={Jul}, pages={9222–9225} }