top of page
This site was designed with the
.com
website builder. Create your website today.Start Now

​

  1. Awoonor-Williams, E., Rowley, C.N. Evaluation of Methods for the Calculation of the pKa of Cysteine Residues in Proteins. J. Chem. Theory Comput. 2016, doi: 10.1021/acs.jctc.6b00631 Evaluation of Methods for the Calculation of the pKa of Cysteine Residues in Proteins J. Chem. Theory Comput., 2016, doi: 10.1021/acs.jctc.6b00631 [ACS AOR]

  2. Gaalswyk, K., Rowley, C.N. An explicit-solvent conformation search method using open software PeerJ, 2016, doi: 10.7717/peerj.2088 [OA PDF]

  3. Lee, C.T., Comer, J., Herndon, C., Leung, N., Pavlova, A., Swift, R.V., Tung, C., Rowley, C.N., Amaro, R.E., Chipot, C., Wang, Y., Gumbart, J.C. Simulation-based approaches for determining membrane permeability of small compounds J. Chem. Inf. Model. 2016, doi: 10.1021/acs.jcim.6b00022 

  4. Awoonor-Williams, E., Rowley, C.N. Molecular simulation of nonfacilitated membrane permeation Biochim. Biophys. Acta - Biomembranes 2016, doi: 10.1016/j.bbamem.2015.12.014 [PDF preprint]

  5. Adluri, A. N. S., Murphy, J. N., Tozer, T., Rowley, C.N. A Polarizable Force Field with a Sigma-Hole for Liquid and Aqueous Bromomethane J. Phys. Chem. B 2015, doi: 10.1021/acs.jpcb.5b09041 [Free ACS AOR]

  6. Smith, J. M., Rowley, C.N. Automated computational screening of the thiol reactivity of substituted alkenes J. Comput. Aided Mol. Des. 2015, doi: 10.1007/s10822-015-9857-0[PDF Postprint]

  7. Riahi, S., Rowley C.N. Why Can Hydrogen Sulfide Permeate Cell Membranes? J. Am. Chem. Soc. 2014, 136 (43), 15111–15113, doi: 10.1021/ja508063s [Open Access PDF]

  8. Yi, L., Rowley, C.N., Kerton, F. Combined experimental and computational studies on the physical and chemical properties of the renewable amide, 3-acetamido-5-acetylfuran ChemPhysChem, 2014, 15, 4087–4094, doi: 10.1002/cphc.201402376

  9. Riahi, S., Rowley C.N. The CHARMM-TURBOMOLE Interface for Efficient and Accurate QM/MM Molecular Dynamics, Free Energies, and Excited State Properties J. Comput. Chem. 2014, 35, 2076–2086. doi: 10.1002/jcc.23716 [PDF preprint]

  10. Hickey, A. L., Rowley, C. N. Benchmarking Quantum Chemical Methods for the Calculation of Molecular Dipole Moments and Polarizabilities J. Phys. Chem. A 2014, 118 (20), 3678–3687 [Free ACS AOR]

  11. Riahi, S., Rowley, C.N. Solvation of Hydrogen Sulfide in Liquid Water and at the Water/Vapor Interface Using a Polarizable Force Field J. Phys. Chem. B, 2014, 118 (5), 1373–1380 [Free ACS AOR]

  12. Jurca, T., Hiscock, L.K., Korobkov, I., Rowley, C.N., Richeson, D.S. The tipping point of the inert pair effect: experimental and computational comparison of In(I) and Sn(II) bis(imino)pyridine complexes. Dalton Trans. 2014, 43, 690–697

  13. Smith, J. M., Jami Alahmadi, Y., Rowley, C.N. Range-Separated DFT Functionals are Necessary to Model Thio-Michael Additions. J. Chem. Theory Comput. 2013, 9 (11), 4860–4865 [Free ACS AOR]

  14. Rowley, C.N., Roux, B. A Computational Study of Barium Blockades in the KcsA Potassium Channel Based on Multi-ion Potential of Mean Force Calculations and Free Energy Perturbation. J. Gen. Physiol. 2013, 142 (4), 451–463

  15. Riahi, S., Rowley, C.N. A Drude Polarizable Force Field for Liquid Hydrogen Sulfide J. Phys. Chem. B 2013, 117 (17), 5222–5229 [Free ACS AOR]

  16. Riahi, S., Roux, B., Rowley, C.N. QM/MM Molecular Dynamics Simulations of the Hydration of Mg(II) and Zn(II) Ions. Can. J. Chem. 2013, 91(7), 552–558, special issue in honour of Dennis Salahub [PDF postprint]

​

Prior to Appointment

  1. Li, J., Pandelieva, A.T., Rowley, C.N., Woo, T.K., Wisner, J.A. Importance of Secondary Interactions in Twisted Doubly Hydrogen Bonded Complexes. Org. Lett. 2013, 14 (22), 5772–5775

  2. Rowley, C.N., Roux, B. The Solvation Structure of Na+ and K+ in Liquid Water Determined from High Level Ab Initio Molecular Dynamics Simulations. J. Chem. Theory Comput. 2012, 8 (10), 3526–3535, special issue in honour of Wilfred van Gunsteren

  3. 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. 2011, 137 (5) 415–426

  4. Rowley, C.N., Woo, T.K. Counteranion Effects on the Zirconocene Polymerization Catalyst Olefin Complex from QM/MM Molecular Dynamics Simulations Organometallics 2011, 30(8),  2071–2074

  5. 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. 2009, 131, 234102

  6. 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. 2009, 131 (43), 15745–15753

  7. Rowley, C.N., Woo, T.K. Computational design of ruthenium hydride olefin-hydrogenation catalysts containing hemilabile ligands. Can. J. Chem. 2009, 87 (7), 1030–1038, special issue in honour of Tom Ziegler

  8. 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. 2009, 86 (2), 199–201

  9. Rowley, C.N., Woo, T.K. Reaction Dynamics of β-Hydrogen Transfer in the Zirconocene Olefin Polymerization Catalyst: A DFT Path Sampling Study. Organometallics 2008, 27(24),  6405–6407

  10. 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. 2008, 47(24), 12024–12031

  11. 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 2008, 27 (23), 6043–6045

  12. 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. 2008, 47 (20), 9660–9668

  13. Rowley, C.N., Woo, T.K. A Path Sampling Study of Ru-Hydride Catalyzed H2-Hydrogenation of Ethylene. J. Am. Chem. Soc. 2008, 130 (23), 7218–7219

  14. 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. 2008, 3645–3647

  15. 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 2008, 27 (8), 1661–1663

  16. 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. 2007, 126, 024110–024118

  17. Lafrance, M., Rowley, C.N.,Woo, T.K., Fagnou, K. Catalytic Intermolecular Direct Arylation of Perfluorobenzenes. J. Am. Chem. Soc. 2007, 128, 8754–8756

  18. 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. 2006, 45 (5), 2276–2281

  19. Rowley, C.N., DiLabio, G.A., and Barry, S.T. Theoretical and Synthetic Investigations of Carbodiimide Insertions into Al-CH3 and Al-N(CH3)2 Bonds. Inorg. Chem. 2005, 44 (6), 1983–1991

  20. 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. 2005, 103, (6–8), 815–823

Publications

bottom of page