Publications by SHARCNET researchers

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Title Published SHARCNET Authors Area
701. "Computational Design of Ruthenium Hydride Olefin Hydrogenation Catalysts Containing Hemilabile Ligands" 2009 Rowley, C.N.; Woo, T.K. Computational Chemistry
702. "DFT - Das Future Tool" 2009 Jacobsen, H.; Woo, T.K. Computational Chemistry
703. ."Structural Study of Acidic Metallocavitands and Characterization of their Interactions with Lewis Bases" 2009 Garon, C.; Gorelsky, S.; Sigouin, O.; Woo, T.K.; Fontaine, F.-G Computational Chemistry
704. "Molecular Dynamics Simulations of Equilibrium and Transport Properties of Amino Acid Based Room Temperature Ionic Liquids" 2009 Sirjoosingh, A.; Alavi, S.; Woo, T.K. Computational Chemistry
705. "47/49Ti Solid-State NMR Study of Layered Titanium Phosphates at Ultrahigh Magnetic Field" 2009 Zhu, J.; Trefiak, N.; Woo, T.K.; Huang, Y. Computational Chemistry
706. "A Computational Experiment of the Endo vs. Exo Preference in a Dials-Alder Reaction" 2009 Rowley, C.N.; Mosey, N.J.; Woo, T.K. Computational Chemistry
707. "Mechanism of the Rhodium Catalyzed Hydroacylation of Ketones: A Combined Experimental and Theoretical Study" 2009 Shen, Z.; Dornan, P. K.; Khan, H.A.; Woo, T.K.; Dong, V.M. Computational Chemistry
708. A molecular dynamics study of chirality transfer from chiral surfaces to nearby solvent 2009 S. Wang, N. M. Cann Computational Chemistry
709. Rational optimization of the Whelk-O1 chiral stationary phase using molecular dynamics simulations 2009 C. Zhao, S. Diemert, N. M. Cann Computational Chemistry
710. The reaction of the acrylonitrile ion with HCN : Proton-transport catalysis vs formation of ionized pyrimidine 2009 H.K. Ervasti, K.J. Jobst, P. Gerbaux, P.C. Burgers, P.J.A. Ruttink, J.K. Terlouw Computational Chemistry
711. Estimation of Psychomotor Delay from the Fitts' Law Coefficients 2009 D.Beamish, S.Bhatti, CS.Chubbs, IS.MacKenzie, J.Wu, Z.Jing Biomedical Modeling and Simulation
712. Modelling of turbulent flow and heat transfer in graphitic foams 2009 Cepek, J, Straatman, AG Fluid Mechanics
713. A volume-based discrete test filter for conducting LES with application to physiological flow 2009 Bahramian, F, Straatman, AG Fluid Mechanics
714. An accurate gradient and Hessian reconstruction method for cell-centered finite-volume discretizations on unstructured grids 2009 Betchen, LJ, Straatman, AG Fluid Mechanics
715. Backdoors in Satisfiability Problems 2009 Zijie Li Artificial intelligence
716. Exploration of SU(N_c) gauge theory with many Wilson fermions at strong coupling 2009 Kei-ichi Nagai, Maria Georgina Carrillo-Ruiz, Gergana Koleva, Randy Lewis Physics
717. Adsorption of an Ionic-Complementary Peptide on the Hydrophobic Graphite Surface 2009 Y. Sheng, W. Wang, P. Chen Chemical Engineering
718. Non-bonded force field for the interaction between metals and organic molecules: A case study of olefins on aluminum 2009 L. T. Kong, C. Denniston, M. H. Müser, and Y. Qi Molecular Simulation Condensed Matter Physics
719. Implementation of Green's function molecular dynamics: an extension to LAMMPS 2009 L. T. Kong, G. Bartels, C. Campana, C. Denniston, and M. H. Müser, Molecular Simulation Condensed Matter Physics
720. Dielectric properties of solids in the regular and split-charge equilibration formalisms 2009 Nistor and Müser Molecular Simulation