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The Journal of Physical Chemistry. A|February 16, 2010
Cyclooctatetraenes tetrakis-annelated with alpha-dithio- or alpha-diselenocarbonyl groups: diradicals predicted to have ground states with 10 pi electrons in the eight-membered ring and two-center, three-electron, sigma bonds between two pairs of chalcogen atomsXin Zhou, David A Hrovat, Weston Thatcher BordenJournal of the American Chemical Society|May 2, 2008
Calculations predict rapid tunneling by carbon from the vibrational ground state in the ring opening of cyclopropylcarbinyl radical at cryogenic temperaturesAyan Datta, David A Hrovat, Weston Thatcher BordenOrganic Letters|May 29, 2010
Calculations predict that carbon tunneling allows the degenerate cope rearrangement of semibullvalene to occur rapidly at cryogenic temperaturesXue Zhang, David A Hrovat, Weston Thatcher BordenThe Journal of Organic Chemistry|January 24, 2012
Calculations of the effects of methyl groups on the energy differences between cyclooctatetraene and bicyclo[4.2.0]octa-2,4,7-triene and between their iron tricarbonyl complexesXiaoguang Bao, David A Hrovat, Weston Thatcher BordenThe Journal of Organic Chemistry|April 8, 2006
Cooperative and competitive effects of substituents at C1 and C4 on the barriers to ring inversion of 5,5-difluorobicyclo[2.1.0]pentanesG Robert Shelton, David A Hrovat, Weston Thatcher BordenJournal of the American Chemical Society|December 7, 2007
Calculations of the effect of tunneling on the Swain-Schaad exponents (SSEs) for the 1,5-hydrogen shift in 5-methyl-1,3-cyclopentadiene. Can SSEs be used to diagnose the occurrence of tunneling?G Robert Shelton, David A Hrovat, Weston Thatcher BordenOrganometallics|August 30, 2008
Non-Redox Assisted Oxygen-Oxygen Bond Homolysis in Titanocene Alkylperoxide Complexes: [Cp(2)Ti(eta-OOBu)L], L = Cl, OTf, Br, OEt(2), Et(3)PAntonio G Dipasquale, David A Hrovat, James M MayerJournal of the American Chemical Society|January 4, 2007
Tunneling in the 1,5-hydrogen shift reactions of 1,3-cyclopentadiene and 5-methyl-1,3-cyclopentadieneG Robert Shelton, David A Hrovat, Weston Thatcher BordenJournal of Computational Chemistry|October 5, 2018
Calculations on 1,8-naphthoquinone predict that the ground state of this diradical is a singletDavid A Hrovat, Xue-Bin Wang, Weston Thatcher BordenOrganic & Biomolecular Chemistry|March 25, 2011
Effects of geminal methyl groups on the tunnelling rates in the ring opening of cyclopropylcarbinyl radical at cryogenic temperatureXue Zhang, David A Hrovat, Ayan Datta, et al.Pageof 7