Dr. Julien A. Panetier
Assistant Professor, Physical Chemistry
- BSc. Physical Chemistry, Université de Reims Champagne-Ardennes, Reims (France), 2005
- MChem. Chemistry, Heriot-Watt University, Edinburgh (UK), 2008
- Ph.D. Computational Chemistry, Heriot-Watt University,
Edinburgh (UK), 2012
- Science 2 Bldg - Room 614
- Group page: http://panetiergroup.weebly.com
Our primary research goal is to use computational methods to design novel molecular catalysts with optimized activity and high selectivity for the conversion of solar energy to fuels, and the activation of small molecules. Electronic structure calculations provide both kinetic and thermodynamic information. This includes the ability to identify rate-determining steps and critical intermediates, such as which factors control the bond breaking and bond making processes that occur at the active site(s). Most of our work is performed in close collaboration with experimentalists.
Recent Selected Publications
J.A. Panetier, C.S. Letko, T.D. Tilley and M. Head-Gordon "Computational Characterization of Redox Non-Innocence in Cobalt-Bis(Diaryldithiolene) Catalyzed Proton Reduction" J. Chem. Theory Comput., 2016, 12, 223.
J.W. Jurss, R.S. Khnayzer, J.A. Panetier, K.A. El Roz, E.M. Nichols, M. Head-Gordon, J.R. Long, F.N. Castellano, and C.J. Chang "Bioinspired Design of Redox- Active Ligands for Multielectron Catalysis: Effects of Positioning Pyrazine Reservoirs on Cobalt for Electro- and Photocatalytic Generation of Hydrogen from Water" Chem. Sci. 2015, 6, 4954
A.W. Hauser, N. Mardirossian, J.A. Panetier, M. Head-Gordon, A.T. Bell, and P. Schwerdtfeger "Functionalized graphene as a gatekeeper for chiral molecules: an alternative concept for chiral separation" Angew. Chem. Int. Ed. 2014, 53, 9957
C.S. Letko, J.A. Panetier, M. Head-Gordon, and T.D. Tilley "Mechanism of the electrocatalytic reduction of protons with diaryldithiolene cobalt complexes" J. Am. Chem. Soc. 2014, 136, 9364.
M. Nippe, R.S. Khnayzer, J.A. Panetier, D.Z. Zee, B.S. Olaiya, M. Head-Gordon, C.J. Chang, F.N. Castellano and J.R. Long "Catalytic proton reduction with transition metal complexes of the redox-active ligand bpy2PYMe" Chem. Sci. 2013, 4, 3934.
J.A. Panetier, S.A. Macgregor and M.K. Whittlesey "Catalytic hydrodefluorination of pentafluorobenzene by [Ru(NHC)(PPh3)2(CO)H2]: a nucleophilic attack by a metal-bound hydride ligand explains an unusual ortho-regioselectivity" Angew. Chem. Int. Ed. 2011, 50, 2783.