Curriculum Vitae

Christopher N. Rowley,

Ph.D. Chemistry (University of Ottawa, 2009, Tom Woo)

Address:

Department of Biochemistry and Molecular Biology

Gordon Center for Integrative Science

The University of Chicago

929 East 57th Street, Room W312

Chicago, Illinois 60637, U.S.A.

Tel: 773-834-4458

Fax: 773-702-0439

I am a computational chemist working as a postdoctoral fellow at the University of Chicago. I completed my Ph.D. in chemistry at the University of Ottawa in December 2009. I worked in Professor Tom Woo's research group, where I focused on applying transition path sampling to organometallic chemistry using ab initio molecular dynamics and the development of new path sampling algorithms for this purpose. Additionally, I have worked closely with experimentalists in the University of Ottawa’s Centre for Catalysis Research and Innovation on several organometallic mechanistic studies.

I currently hold an  NSERC Postdoctoral Fellowship at the Department of Biochemistry and Molecular Biology of the University of Chicago. I work in the Roux Lab, where I research ion solvation and develop efficient sampling algorithms for QM/MM simulations of biomolecules. 

I have accepted a faculty position in the Department of Chemistry at the Memorial University of Newfoundland in St. John's, Newfoundland, Canada. I will take up my appointment at Memorial after completing my NSERC fellowship in January 2012. Students interested in joining my group should consult my web page at Memorial for more information.

Roux Lab Pictures

Papers:

  1. Roux, B., Bernèche, S., Egwolf, B., Lev, B., Noskov, S.Y., Rowley, C.N., Yu, H. Ion Selectivity in Channels and Transporters. J. Gen. Physiol. 137 (5) 415–426, 2011
  2. Rowley, C.N., Woo, T.K. Counteranion Effects on the Zirconocene Polymerization Catalyst Olefin Complex from QM/MM Molecular Dynamics Simulations. Organometallics,  30(8),  2071–2074, 2011
  3. Rowley, C.N., Woo, T.K. New Shooting Algorithms for Transition Path Sampling: Centering Moves and Varied Perturbation Sizes for Improved Sampling. J. Chem. Phys. 131, 234102, 2009
  4. Tam, R.Y., Rowley, C.N., Petrov, I., Zhang, T.,  Afagh, N.A., Woo, T.K.,  Ben, R.N., Solution Conformation of C-Linked Antifreeze Glycoprotein Analogues and Modulation of Ice Recrystallization. J. Am. Chem. Soc. 131 (43), 15745–15753, 2009
  5. Rowley, C.N., Woo, T.K. Computational design of ruthenium hydride olefin-hydrogenation catalysts containing hemilabile ligands. Can. J. Chem. 87 (7), 1030–1038, 2009, invited contribution for the Tom Ziegler special issue
  6. Rowley, C.N., Mosey, N.J., Woo, T.K. A Computational Experiment of the endo vs. exo Preference in a Diels-Alder Reaction. J. Chem. Ed. 86 (2), 199–201, 2009
  7. Rowley, C.N., Woo, T.K. Reaction Dynamics of β-Hydrogen Transfer in the Zirconocene Olefin Polymerization Catalyst: A DFT Path Sampling Study. Organometallics. 27(24),  6405–6407, 2008
  8. Rowley, C.N., Ong, T.-G., Priem, J. Richeson, D., Woo, T. K. Analysis of the Critical Step in Catalytic Carbodiimide Transformation: Proton Transfer from Amines, Phosphines, and Alkynes to Guanidinates, Phosphaguanidinates, and Propiolamidinates with Li and Al Catalysts. Inorg. Chem. 47(24), 12024–12031, 2008
  9. Rowley, C.N., van der Eide, E.F., Piers, W.E.; Woo, T.K. DFT Study of the Isomerization and Spectroscopic/Structural Properties of Ruthenacyclobutane Intermediates Relevant to Olefin Metathesis. Organometallics. 27 (23), 6043–6045, 2008
  10. Rowley, C.N., Ong, T.-G. Priem, J., Richeson, D., Woo, T.K. Amidolithium and Amidoaluminum Catalyzed Synthesis of Substituted Guanidines: An Interplay of DFT Modeling and Experiment. Inorg. Chem., 47 (20), 9660–9668, 2008
  11. Rowley, C.N., Woo, T.K. A Path Sampling Study of Ru-Hydride Catalyzed H2-Hydrogenation of Ethylene. J. Am. Chem. Soc., 130 (23), 7218–7219, 2008
  12. Dornan, P., Rowley, C.N., Priem, J., Barry, S.T., Woo, T.K. Richeson, D.S. Atom Efficient Cyclotrimerization of Dimethylcyanamide Catalyzed by Aluminium Amide: A Combined Experimental and Theoretical Investigation. Chem. Commun. 3645–3647, 2008
  13. Rowley, C.N., Foucault, H.M., Woo, T.K.; Fogg, D.E.  Mechanism of Olefin Hydrogenation Catalyzed by RuHCl(L)(PR3)2 Complexes (L = CO, PR3): A DFT Study. Organometallics, 27 (8), 1661–1663, 2008
  14. Rowley, C.N., Woo, T.K. Generation of initial trajectories for transition path sampling of chemical reactions with ab initio molecular dynamics. J. Chem. Phys., 126, 024110–024118, 2007
  15. Lafrance, M., Rowley, C.N.,Woo, T.K., Fagnou, K. Catalytic Intermolecular Direct Arylation of Perfluorobenzenes. J. Am. Chem. Soc. 128, 8754–8756, 2007
  16. Brazeau, A.L., Wang, Z., Rowley, C.N., Barry, S.T. Synthesis and Thermolysis of Aluminum Amidinates: A Ligand-Exchange Route for New Mixed-Ligand Systems. Inorg. Chem., 45 (5), 2276–2281, 2006
  17. Rowley, C.N., DiLabio, G.A., and Barry, S.T. Theoretical and Synthetic Investigations of Carbodiimide Insertions into Al-CH3 and Al-N(CH3)2Bonds. Inorg. Chem., 44 (6), 1983–1991, 2005
  18. Wright, J.S., Rowley, C.N., and Chepelev, L.L. A “universal” B3LYP-based method for gas-phase molecular dissociation enthalpy, ionization potential, electron and proton gas phase acidity. Mol. Phys. 103, (6–8), 815–823, 2005

Presentations:

  1. Rowley, C.N., Woo, T.K. Insights into Counteranion Effects on an Organometallic Polymerization Catalyst from Molecular Dynamics Simulations. The 3rd Argonne Postdoctoral Symposium, Argonne National Lab, Argonne, IL, U.S.A. Sept. 8, 2010
  2. Rowley, C.N. Woo, T.K. DFT Molecular Dynamics Simulations of the Olefin Coordinated Zirconocene-Borate Ion Pair. The 93rd Canadian Chemistry Conference, Toronto, ON, Canada. May 29-June 2, 2010
  3. Rowley, C.N. Woo, T.K. Simulating the dynamics of catalytic reactions: Using transition path sampling to overcome the rare event problem in QM/MM molecular dynamics. The 236th ACS National Meeting, Philadelphia, PA, USA. Aug. 17-21, 2008
  4. Rowley, C.N. Woo, T.K. Simulating the "True" Dynamics of Catalytic Reactions. The 91st Canadian Chemistry Conference, Edmonton, AB, Canada. May 24-28, 2008
  5. Rowley, C.N. Woo, T.K. Simulating Reaction Dynamics in Organometallic Chemistry. Ottawa-Carleton Chemistry Institute Day. Ottawa, ON., May 15, 2008 (awarded prize)
  6. Rowley, C.N.,Woo. T.K. Simulating the Dynamics of Catalytic Reactions: Transition Path Sampling in Organometallic Chemistry Inorganic Discussion Weekend, Toronto, ON. Nov 2-4, 2007 (awarded prize)
  7. Rowley, C.N., Woo. T.K. Parallelization Methods for Transition Path Sampling for Rare Chemical Events. The 90th Canadian Chemistry Conference, Winnipeg, MB, Canada. May 26-30, 2007 (awarded first prize)
  8. Rowley, C.N., Foucault. H., Fogg, D., Woo. T.K. DFT Modeling of Alkene Hydrogenation by Ruthenium Hydride Catalysts. Inorganic Discussion Weekend, Ottawa, ON. Oct 27-29, 2006

Posters:

  1. Rowley C.N., Roux, B. QM/MM Modeling of Ba2+ Blockades in Potassium Ion Channels. Biophysical Society 55th Annual Meeting. Baltimore, MD, USA, March 5-9, 2011
  2. Rowley C.N., Roux, B. The Inorganic Chemistry of Ion Channel Selectivity. The 43rd Inorganic Discussion Weekend, Windsor, ON, Canada, Nov. 6–7, 2010
  3. Rowley, C.N., Yu, H., Whitfield, T., Roux, B. Quasichemical Theory of Ion Solvation: Validation and Extension to Amide-Containing Solvents The 93rd Canadian Chemistry Conference, Toronto, ON, Canada. May 29-June 2, 2010
  4. Rowley, C.N., Yu, H., Whitfield, T., Roux, B. Quasichemical Theory of Ion Solvation: Validation and Extension to Amide-Containing Solvents The 93rd Canadian Chemistry Conference, Toronto, ON, Canada. May 29-June 2, 2010
  5. Rowley, C.N., Ong, T-G. Priem, J., Richeson, D. Woo T.K. Insight into the catalytic synthesis of substituted guanidines, phosphoguanidines, and propiolamines with amidolithium and amidoaluminum through DFT modeling. The 236th ACS National Meeting, Philadelphia, PA, USA. Aug. 17-21, 2008
  6. Rowley C.N., Foucault H.M., Fogg D.E., Woo T.K. Surprising Mechanistic Insights from DFT Modeling of Ruthenium Hydride Catalysts for Alkene Hydrogenation . The 90th Canadian Chemistry Conference, Winnipeg, MB, Canada. May 26-30, 2007. Also presented at the Inorganic Discussion Weekend, Toronto, ON, Canada, Nov 2-4, 2007 (awarded 2nd prize)
  7. Rowley, C.N., Woo. T.K. Computational Design of Amido Aluminum Catalysts for the Guanylation of Amines with Carbodiimide. Inorganic Discussion Weekend. Ottawa, ON. Oct 27-29, 2006
  8. Rowley, C.N., Woo. T.K. Generation of Initial Reactive Trajectories and Accelerated Sampling for Transition Path Sampling. 6th Canadian Computational Chemistry Conference. Vancouver, BC. July 26-30, 2008
  9. Rowley, C.N., Mosey, N.J., Woo. T.K. Techniques for efficiently studying reactive events with electronic structure based biasing and transition path sampling. 230th ACS National Meeting, Washington, DC. Aug 28-Sept 1, 2005
  10. Rowley, C.N., DiLabio, G.A, Barry, S.T. Mechanistic studies of carbodiimide insertions and ligand transfer reactions in aluminum amidinate. 230th ACS National Meeting, Washington, DC. Aug 28-Sept 1, 2005
  11. Rowley, C.N., Kenney, A.P., DiLabio, G.A, Barry, S.T. Synthesis and Theoretical Studies of Carbodiimide Insertions into Al-X Bonds to Form Novel Aluminum Amidinates for Atomic Layer Deposition. The 87th Canadian Chemistry Conference,   London, ON, Canada. May 29 - June 1, 2004
  12. Rowley, C.N., Kenney, A.P., DiLabio, G.A., Barry, S.T. Synthesis of Novel Aluminum Amidinates. Ottawa-Carleton Chemistry Institute Poster Competition, Ottawa, ON, Canada. May 4, 2004
  13. Rowley, C.N., Wright, J.S. Mechanisms of Autoxidation: A DFT Study. The 86th Canadian Chemistry Conference, Ottawa, ON, Canada. August 14, 2003

Research Experience:

January 2010 – Present

The University of Chicago

NSERC Postdoctoral Scholar

Supervisor: Dr. Benoît Roux

September 2004 – December 2009

The University of Ottawa / The University of Western Ontario

Graduate Research Assistant

Supervisor: Dr. Tom Woo

May 2004 – August 2004

Carleton University

NSERC University Undergraduate Research Award

Supervisor: Dr. Seán Barry

September 2003 – April 2004

Carleton University

Undergraduate Honours Research Project

Co-supervisors: Dr. Gino DiLabio and Dr. Seán Barry

May 2003 – August 2003

Carleton University

NSERC University Undergraduate Research Award

Supervisor: Dr. James S. Wright

Education:

2005 – 2009        The University of Ottawa

§        Ph.D. Chemistry (Woo)

§    Thesis: Transition Path Sampling in Organometallic Catalysis: Overcoming the Rare Event Problem in Ab Initio Molecular Dynamics (External Examiner: Michael L. Klein)

2004 – 2005        The University of Western Ontario

§        Graduate studies in chemistry (transferred to the University of Ottawa)

2000 – 2004        Carleton University

§        B. Sc. Hons. Computational Chemistry with a minor in Mathematics (highest honours)

Awards Received:

2009 - NSERC Postdoctoral Fellowship

2009 - University of Ottawa Faculty of Science Teaching Assistant of the Year Award

2008 - Graduate Student Travel Grant for attending ISTCP-VI (University of Ottawa)

2008 - CSC Oral Presentation Award (Ottawa-Carleton Chemistry Institute 2008)

2007 - Oral Presentation Competition (Inorganic Discussion Weekend 2007)

2007 - Poster Competition, 2nd Prize (Inorganic Discussion Weekend 2007)

2007 - Graduate Student Oral Presentation Competition, First prize, Physical, Theoretical and Computational Chemistry division (Canadian Society for Chemistry Conference 2007)

2007 - Graduate Student Travel Grant for attending CSC 2007 (University of Ottawa)

2007 - Graduate Student Poster Competition, First Prize (Ottawa-Carleton Chemistry Institute)

2006 -Sun Microsystems of Canada Scholarship in the Computational Sciences and Engineering

2006 - NSERC PGS-D

2005 - Strategic Areas of Development Scholarship (University of Ottawa)

2005 - Sun Microsystems of Canada Scholarship in the Computational Sciences and Engineering

2005 - NSERC PGS-M

2004 - Ontario Graduate Scholarship (Province of Ontario)

2004 - Graduate Student Poster Competition, First Prize (Ottawa-Carleton Chemistry Institute)

2004 - Senate Medal for Academic Achievement (Carleton University)

2003/2004 - The Canadian Society for Chemistry Medal (Carleton University)

2003/2004 - Hyman Soloway Scholarship (Carleton University)

2002/2003 - Dr. M. Ralph Berke Award in Chemistry (Carleton University)

2002/2003 - A. Davidson Dunton Scholarship (Carleton University)