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Journal of Chemical Theory and Computation|December 8, 2015
A Simple Mathematical Model for the Cooperative and Competitive Substituent Effects Found in the Cope Rearrangements of Phenyl-Substituted 1,5-HexadienesDavid A Hrovat, Weston Thatcher BordenChemical Communications (Cambridge, England)|September 8, 2015
Computational exploration of the mechanism of copper-catalyzed aromatic C-H bond amination of benzene via a nitrene insertion approachKaipeng Hou, David A Hrovat, Xiaoguang BaoJournal of the American Chemical Society|February 13, 2008
Calculations find that tunneling plays a major role in the reductive elimination of methane from hydridomethylbis(trimethylphosphine)platinum: how to confirm this computational prediction experimentallyAyan Datta, David A Hrovat, Weston Thatcher BordenJournal of the American Chemical Society|August 19, 2007
Calculations of the effects of substituents on bond localization in annelated cyclopentadienyl radicalsXin Zhou, David A Hrovat, Weston Thatcher BordenThe Journal of Physical Chemistry. A|August 20, 2009
Calculations of the relative energies of the 2B1g and 2A2u states of cyclobutanetetraone radical cation and radical anion provide further evidence of a 3B2u ground state for the neutral molecule: a proposed experimental test of the prediction of a triplet ground state for (CO)4Xin Zhou, David A Hrovat, Weston Thatcher BordenJournal of the American Chemical Society|December 21, 2006
Ab initio calculations of the potential surface for rearrangement of 2,2,3,3-tetrafluoromethylenecyclopropane to 1-(difluoromethylene)-2,2-difluorocyclopropaneHaiyan Wei, David A Hrovat, Weston Thatcher BordenJournal of the American Chemical Society|August 12, 2004
A B3LYP study of the effects of phenyl substituents on 1,5-hydrogen shifts in 3-(Z)-1,3-pentadiene provides evidence against a chameleonic transition structureShuichi Hayase, David A Hrovat, Weston Thatcher BordenOrganic Letters|February 9, 2008
Very-low-lying electronic states result from n --> pi excitations in open-shell annulenes, annelated with alpha-dicarbonyl groupsXin Zhou, David A Hrovat, Weston Thatcher BordenChemistry (Weinheim an Der Bergstrasse, Germany)|March 2, 2013
Like (CO)4, Do (CS)4 and (CSe)4 have a triplet ground state?Xiaoguang Bao, David A Hrovat, Weston Thatcher BordenJournal of the American Chemical Society|December 17, 2013
Why is (SiO)(4) calculated to be tetrahedral, whereas (CO)(4) is square planar? A molecular orbital analysisSebastian Kozuch, David A Hrovat, Weston Thatcher BordenPageof 7