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Inorganic Chemistry|September 6, 2011
Toward functional Ni-SOD biomimetics: achieving a structural/electronic correlation with redox dynamicsEric M Gale, Andrew C Simmonett, Joshua Telser, et al.Inorganic Chemistry|June 26, 2010
Exploring the effects of H-bonding in synthetic analogues of nickel superoxide dismutase (Ni-SOD): experimental and theoretical implications for protection of the Ni-SCys bondEric M Gale, Beulah S Narendrapurapu, Andrew C Simmonett, et al.Inorganic Chemistry|April 4, 2015
Accessing Ni(III)-thiolate versus Ni(II)-thiyl bonding in a family of Ni-N2S2 synthetic models of NiSODEllen P Broering, Stephanie Dillon, Eric M Gale, et al.Physical Chemistry Chemical Physics : PCCP|November 25, 2010
The benzene+OH potential energy surface: intermediates and transition statesDavid S Hollman, Andrew C Simmonett, Henry F SchaeferThe Journal of Chemical Physics|January 17, 2013
Density cumulant functional theory: the DC-12 method, an improved description of the one-particle density matrixAlexander Yu Sokolov, Andrew C Simmonett, Henry F SchaeferThe Journal of Physical Chemistry. A|April 21, 2007
Renner-Teller bending frequencies of the approximately A 2Pi state of OCS+Steven E Wheeler, Andrew C Simmonett, Henry F SchaeferThe Journal of Chemical Physics|February 5, 2009
Enthalpy of formation and anharmonic force field of diacetyleneAndrew C Simmonett, Henry F Schaefer, Wesley D AllenThe Journal of Chemical Physics|November 9, 2010
Density cumulant functional theory: first implementation and benchmark results for the DCFT-06 modelAndrew C Simmonett, Jeremiah J Wilke, Henry F Schaefer, et al.Inorganic Chemistry|May 29, 2010
Versatile methodology toward NiN(2)S(2) complexes as nickel superoxide dismutase models: structure and proton affinityEric M Gale, Ashis K Patra, Todd C HarropJournal of Chemical Theory and Computation|November 26, 2015
Characterization of the t-Butyl Radical and Its Elusive AnionAlexander Yu Sokolov, Samyak Mittal, Andrew C Simmonett, et al.Pageof 78