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Highlighted Publications

  • Vaidhyanathan, R.; Iremonger, S.S.; Shimizu, G.K.H.; Boyd, P.; Alavi, S.; Woo, T.K. ”Direct observation and quantification of CO2 binding within an amine-functionalized nanoporous solid” Science2010330, 650-653.article link  :  comment on article
  • Campañá, C.; Mussard, B.; Woo, T.K.”Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional: REPEAT Charges” Journal of Chemical Theory and Computation20095, 2866-2878
  • Rowley, C.N.; Woo, T. K.   ”A Path Sampling Study of Ru-Hydride Catalyzed H2-Hydrogenation of Ethylene” Journal of the American Chemical Society2008130, 7218-7219.
  • Lafrance, M.; Rowley, C.N.; Woo, T.K.; Fagnou, K. “Catalytic Intermolecular Direct Arylation of Perfluorobenzenes”, Journal of the American Chemical Society, 2006128, 8754-8756.
  • Mosey, N.J.; Müser, M.H.; Woo, T.K. “Molecular Mechanism for the Functionality of Lubricant Additives”Science2005307, 1612-1615.

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Full Publication List

‡contributed equally to manuscript

148. Collins, S.P.; Woo, T.K.* “Split-Charge Equilibration Parameters for Generating Rapid Partial Atomic Charge in Metal-Organic Frameworks and Porous Polymer Networks for High-Throughput Screening”, 2017, 121, 903910. DOI: 10.1021/acs.jpcc.6b10804 article link

147. Krykunov, M.; Demone, C.; Lo, J. W.-H.; Woo, T.K.* “A New Split Charge Equilibration Model and REPEAT Electrostatic Potential Fitted Charges for Periodic Frameworks with a Net Charge”, Journal of Chemical Theory and Computation, accepted.

146. Nandi, S.‡; Collins, S.P.‡;Chakraborty, D.; Banerjee, D.; Thallapally, P.K.*;Woo, T.K.*; Vaidhyanathan, R.* “Ultra-low parasitic energy for post-combustion CO2 capture realized in a nickel isonicotinate MOF with excellent moisture stability”, Journal of the American Chemical Society, 2017, 139, 1734–1737.  (‡ contributed equally)  DOI: 10.1021/jacs.6b10455   article link

145.  Brunet, G.; Damir A. Safin, D.A.; Zein Aghaji, M.; Korobkov, I.; Woo, T.K.*; Murugesu, M.* “The stepwise crystallographic visualization of dynamic guest binding in a nanoporous framework”, Chemical Science, 2017, 8, 3171-3177 . DOI: 10.1039/C7SC00267J article link

144. Monyoncho, E.A.; Steinmann, S.N.; Michel, C.; Baranova, E.A.* ; Woo, T.K.; Sautet, P.* “Ethanol Electrooxidation on Palladium Revisited using PM-IRRAS and DFT: Why is it difficult to break the C – C bond?” ACS Catalysis, 2016, 64894–4906. DOI: 10.1021/acscatal.6b00289 article link

143. Collins, S.P.; Daff, T.D.; Piotrkowski, S.S.; Woo, T.K.* “Materials Design by Evolutionary Optimization of Functional Groups in Metal-Organic Frameworks”, Science Advances, 2016, 2, e1600954 (Invited Article for special “Materials by Design” issue) DOI: 10.1126/sciadv.1600954.  get article


142. Collins, S.P.; Perim, E. Daff, T.D.; Skaf, M.; Galvão, D.S.; Woo, T.K.* “Carbon Based Materials Exhibiting Record Deliverable Capacities For Vehicular Methane Storage” submitted.

141. Briard, J.G.‡; Fernandez, M.‡; De Luna, P.; Ben, R.N.*;Woo, T.K.* “QSAR Accelerated Discovery of Potent Ice Recrystallization Inhibitors”, Nature Scientific Reports, 20166, 26403, DOI: 10.1038/srep26403    (‡ contributed equally)


140Bulsink, P.; Al-Ghamdi, A.;  Joshi, P.; Korobkov, I.; Woo, T.K.* and Richeson, D.* “Capturing Re(I) in an Neutral N,N,N Pincer Scaffold and Resulting Enhanced Absorption of Visible Light” Dalton Transactions, 2016,45, 8885-8896, DOI: 10.1039/C6DT00661B


139.  Zein Aghaji, M.‡; Fernandez, M.‡; Boyd, P.G.; Daff, T.D.; Woo, T.K.* “Quantitative Structure-Property Relationship Models for Recognizing Metal Organic Frameworks (MOFs) with High CO2 working Capacity and CO2/CH4 Selectivity for Methane Purification” European Journal of Inorganic Chemistry, 2016, 27, 4505–4511 DOI:/10.1002/ejic.201600365  ‡contributed equally (invited article for MOF special issue) 


138. Mullangi, D.; Dhavale, V.; Shalini, S.; Nandi, S.; Collins, S.P.; Woo, T.K.*; Kurungot, S.; Vaidhyanathan, R.*; “Low overpotential electrocatalytic water splitting with noble metal-free nanoparticles supported in a sp3 N-rich flexible COF” Advanced Energy Materials, 201661600110.  doi:10.1002/aenm.201600110  article link

137.  Holberg, R.J.; Burns, T.; Greer, S.M.; Kobera, L.; Stoian, S.A.; Korobkov, I.; Hell, S.; Bryce, D.L.; Woo, T.K.*; Murugesu, M.*; “Intercalation of Coordinately Unsaturated FeIII Ion within Interpenetrated Metal-Organic Framework MOF-5” Chemistry A European Journal, 2016, 22, 7711-7715. doi:10.1002/chem.201600566


136.  Boyd, P.G.; Woo, T.K.* “A generalized method for constructing hypothetical nanoporous materials of any net topology from graph theory” CrystEngComm2016, 18, 3777 – 3792.  DOI: 10.1039/C6CE00407E article link



135.  Daff, T.D.‡; Collins, S.P.‡; Dureckova, H.; Perim, E.; Skaf, M.S.*; Galvão, D.S.*; Woo, T.K.* “Evaluation of Carbon Nanoscroll Materials for Post-Combustion CO2 Capture” Carbon, 2016, 101, 218-225. article link

134.  Dureckova, H.; Woo, T.K.*; Alavi, S.*; “Molecular simulations and density functional theory calculations of bromine in clathrate hydrate phases” The Journal of Chemical Physics, 2016, 144, 1-13. article link

133.  Nandi, S.; De Luna, P.; Daff, T.D.; Rother, J.; Liu, M.; Buchana, W.; Hawrari, A.I.; Woo, T.K.*; Vaidhyanathan, R.* “A single-ligan ultra-microporous MOF for precombustion CO2 capture and hydrogen purification” Science Advances, 2015, 11, e1500421.  DOI: 10.1126/sciadv.1500421

132. Monyoncho, E.A.; Ntais, S.; Soares, F.; Woo, T.K.; Baranova, E.A.; “Synergetic effect of palladium-ruthenium nanostructures for ethanol electrooxidation in alkaline media” Journal of Power Sources2015, 287, 139-149.

 131.  Dureckova, H.; Woo, T.K.; Alavi, S.; Ripmeester, J.A.;  “Molecular dynamics simulation of halogen bonding in Cl2, BrCl and mixed Cl2/Br2 clathrate hydrates” Canadian Journal of Chemistry, 2015, 93, 864-873. article link

130. Fernandez, M.; Boyd, P.G.; Daff, T. D.; Zein Aghaji, M.; Woo, T.K. “Rapid and Accurate Machine Learning Recognition of High Performing Metal Organic Frameworks for CO2 Capture” Journal of Physical Chemistry Letters, 20145, 3056–3060.  article link

129. Holmberg, R.J..; Kay, M.; Korobkoc, I.; Kadantsev, E.; Boyd, P.g.; Aharen, T.; Desgrenier, S.;Woo, T. K.; Murugesu, M.   “An Unprecedented CoII Cubane as the Secondary Building Unit in a Co-based Metal-Organic Framework.” Chemical Communications2014, 50, 5333-5335.  article link

128. Kadantsev, E. S.; Boyd, P.G.; Daff, T.D.; & Woo, T.K. “Fast and Accurate Electrostatic in Metal Organic Frameworks with a Robust Charge Equilibration Parametrization for High-Throughput Virtual Screening of Gas Adsorption.” The Journal of Physical Chemistry Letters, 2013, 4, 3056-3061 article link

127. Fernandez, M., Trefiak, N., & Woo, T. K. “Atomic Property Weighted Radial Distribution Functions Descriptors of Metal-Organic Frameworks for the Prediction of Gas Uptake Capacity.” The Journal of Physical Chemistry C, 2013, 117 (27), 14095–14105 article link

126. Fernandez, M., Woo, T. K., Wilmer, C. E., & Snurr, R. Q.  “Large-Scale Quantitative Structure–Property Relationship (QSPR) Analysis of Methane Storage in Metal–Organic Frameworks.” The Journal of Physical Chemistry C2013, 117(15), 7681-7689. article link

125. Zhang, Y., Lu, Z., Yang, Z., & Woo, T. “The Mechanism of Sulfur Poisoning on the Nickel/Yttrium-Stabilized Zirconia Anode of Solid Oxide Fuel Cells: the Role of the Oxygen Vacancy.” Journal of Power Sources 2013, 237, 128-131 article link

124. Daff, T. D., & Woo, T. K. “Ab initio based large-scale screening of hypothetical MOFs for carbon capture application.” MRS Online Proceedings Library20131523, 164article link

123. Fernandez, M., Daff, T. D., Trefiak, N. R., & Woo, T. K. “MOFIA: a chemoinformatic webserver for the prediction of CO2 adsorption in metal organic frameworks (MOF).” MRS Online Proceedings Library20131523, 115article link

122. Mohammadi-Manesh, H.; Alavi, S. Woo, T.K.; Najafi, B. “Computational prediction of temperature dependence of 13C NMR lineshapes of planar molecules in structure I clathrate hydrates“ Journal of the Iranian Chemical Society, 201310(4), 659-667 article link

121. Li, J., Pandelieva, A. T., Rowley, C. N., Woo, T. K., & Wisner, J. A. “Importance of Secondary Interactions in Twisted Doubly Hydrogen Bonded Complexes.” Organic letters, 201214(22), 5772-5775. article link

120.  Sutrisno, A.;  Terskikh, V.V.; Shi, Q.; Song, Z.; Dong, J.; Ding, S.Y.; Wang, W.; Provost, B.R.; Daff, T.D.; Woo, T.K.; Huang, Y. “Characterization of Zn-Containing Metal–Organic Frameworks by Solid-State Zn NMR Spectroscopy and Computational Modeling”, Chemistry: A European Journal201218, 12251–12259.  article link

119. Kowalczyk, P.J.; Belic, D.; Mahapatra, O.; Brown, S.A.; Kadantsev, E.S.; Woo, T.K.; Ingham, B.; Kozlowski, W.”Anisotropic oxidation of bismuth nanostructures: Evidence for a thin film allotrope of bismuth”,Applied Physics Letters2012, 100, 151904 (1-3).  article link

118. Ismail, A.; Giorgi, J.B.; Woo, T.K.On the Atomistic Interactions that Direct Ion Conductivity and Defect Segregation in the Bulk and Surface of Samarium-Doped Ceria: A Genetic Algorithm Study” Journal of Physical Chemistry C2012116, 704-713.  article link

117. Vaidhyanathan, R.; Iremonger, S.S.; Shimizu, G.K.H.; Boyd, P.; Alavi, S.; Woo, T.K.Competition and cooperativity in CO2 sorption by amine functionalized metal organic frameworks” Angewandte Chemie, International Edition201251, 1826-1829. article link

116. Nohra, M.; Woo, T.K.; Alavi, S.; Ripmeester, J.A. “Molecular dynamics free energy calculations for CO2capture in structure I clathrate hydrates in the presence of SO2, CH4, N2, and H2S impurities” The Journal of Chemical Thermodynamics2012, 44, 5-12. (invited)

115. Iremonger, S.S; Liang, J.; Vaidhyanathan, R.; Martens, I.; Shimizu, G.K.H.; Daff, T.; Zein Aghaji, M.; Yeganegi, S.; Woo, T.K.Phosphonate monoesters as carboxylate-like linkers for metal organic frameworks” Journal of the American Chemical Society, 2011133, 20048-20051. article link

114.  Garcia-Melchor, M.; Gorelsky, S.I.; Woo, T.K. ”Mechanistic Analysis of Iridium(III) Catalyzed Direct sp2C-H Arylation: A DFT study”, Chemistry A European Journal201117, 13847-13853. article link

113.  Ismail, A.; Hooper, J.G.M.; Giorgi, J.B.; Woo, T.K. “DFT+U Study of Defect Association and Oxygen Migration in Samarium-Doped Ceria”, Physical Chemistry Chemical Physics, 201113, 6116-6124. article link

112.  Downie, L.E.; Smith, J. S.; Desgreniers; S.Savard, D.;  Murugesu, M.; Hooper, J.G.M.; Woo, T.K.; Hu, A.; Zhang, F. “A High Pressure Structural Study of Ammonium Azide up to 65 GPa”, The Journal of Chemical Physics, accepted.

111.   Rowley, C.N.; Woo, T.K. ”Counteranion Effects on the Zirconocene Polymerization Catalyst Olefin Complex from  QM/MM Molecular Dynamics Simulations” Organometallics201130, 2071–2074.  article link

110.  Mohammadi-Manesh, H.; Alavi, S.; Woo, T. K.;  Najafi, B.  ”Molecular Dynamics Simulation of NMR Powder Lineshapes of Linear Guests in Structure I Clathrate Hydrates”  Physical Chemistry Chemical Physics,201113, 2367-2377. article link

109.  Vaidhyanathan, R.; Iremonger, S.S.; Shimizu, G.K.H.; Boyd, P.; Alavi, S.; Woo, T.K.Direct observation and quantification of CO2 binding within an amine-functionalized nanoporous solid” Science2010330, 650-653.article link  :  comment on article

108.  Alavi, S.; Woo, T.K.; Sirjoosingh, A.;  Lang, S.; Moudrakovski, I.; Ripmeester, J.A. “Hydrogen adsorption and diffusion in p-tert-butylcalix[4]arene: an experimental and molecular simulation study” Chemistry A European Journal201016, 11689-11696.

107. Hu, A.; Zhang, F.; Woo, T.K. ”Metastable polymeric nitrogen nanotube from a zigzag sheet phase and first principles calculations” Physical Review B201082, 125410.

106. Alavi, S.; Takeya, S.; Ohmura, R.; Woo, T.K.; Ripmeester, J. “Hydrogen-bonding alcohol-water interactions in binary ethanol, 1-propanol, and 2-propanol+methane structure II clathrate hydrates” Journal of Chemical Physics2010133, 074505 (1-8).

105.  Hooper, J.; Ismail, A.; Giorgi, J. B.; Woo, T.K. “Computational Insights into the Nature of Increased Ionic Conductivity in Concentrated Samarium-Doped Ceria: A Genetic Algorithm Study” Physical Chemistry Chemical Physics, 201012, 12969-12972.

104.  Hooper, J.; Sauer, E.L.O.; Arns, S.; Woo, T.K.; Barriault, L. ”On the Origin of Altered Diastereomeric Ratios for Anionic versus Neutral Reaction Conditions in the Oxy-Cope/Ene Reaction: An Interplay of Experiment and Computational Modelling” Chemistry – A European Journal201016, 14124-14130.

103.  Hooper, J.; Ismail, A.; Giorgi, J. B.; Woo, T.K. “A Genetic Algorithm Based Approach to Investigate Doped Metal-Oxide Materials: Application to Lanthanide-Doped Ceria” Physical Review B201081, 224104 (1-11). article link

102.  Beamish, E.; Campañá, C.; Woo, T.K. “Grain boundary sliding in irradiated stressed Fe-Ni bicrystals: Amolecular dynamics study” Journal of Physics: Condensed Matter, 201022, 345006article link

101.  Sirjoosingh, A.; Alavi, S.; Woo, T.K. ”Grand Canonical Monte Carlo and Molecular Dynamics Simulations of Carbon Dioxide and Carbon Monoxide Adsorption in Zeolitic Imidazolate Framework Materials”Journal of Physical Chemistry C2010114, 2171-2178. article link

100.  Rowley, C.N.; Woo, T.K. “New Shooting Algorithms for Transition Path Sampling: Centering Moves and Varied Perturbation Sizes for Improved Sampling”, Journal of Chemical Physics2009131, 234102.

99.  Campañá, C.; Mussard, B.; Woo, T.K.”Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional: REPEAT Charges” Journal of Chemical Theory and Computation,20095, 2866-2878.  article link

98.  Hooper, J.; Hu, A., Zhang, F.; Woo, T.K. “A Genetic Algorithm and First Principles DFT Study of the High Pressure Molecular Nitrogen Physical Review B200980, 104117/1-8.

97.  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 Inhibition (IRI) ActivityJournal of the American Chemical Society2009131, 15745-15753.

96.  Mohammadi-Manesh; H. Alavi, S.; Woo, T.K.; Ashrafizaadeh, M.; Najafi, B. “Molecular Dynamics Simulations of the 13C NMR Lineshapes of CO in Structure I Clathrate Hydrate” Physical Chemistry Chemical Physics200911, 8821-8828.

95.  Rowley, C.N.; Woo, T.K. “Computational Design of Ruthenium Hydride Olefin Hydrogenation Catalysts Containing Hemilabile Ligands“ Canadian Journal of Chemistry2009, 87, 1030-1038.  invited contribution for the Tom Ziegler special issue.

94.  Jacobsen, H.; Woo, T.K. ”DFT – Das Future Tool”, Canadian Journal of Chemistry2009, 87, xv-xvii. Preface for Tom Ziegler special issue.

93.  Zhu, J.; Trefiak, N.; Woo, T.K.; Huang, Y. “47/49Ti Solid-State NMR Study of Layered Titanium Phosphates at Ultrahigh Magnetic Field”, Journal of Physical Chemistry C2009113, 10029-10037.

92. Garon, C.; Gorelsky, S.; Sigouin, O.; Woo, T.K.; Fontaine, F.-G.”Structural Study of Acidic Metallocavitands and Characterization of their Interactions with Lewis Bases” Inorganic Chemistry200948, 1699-1710.

91.  Sirjoosingh, A.; Alavi, S.; Woo, T.K. ”Molecular Dynamics Simulations of Equilibrium and Transport Properties of Amino Acid Based Room Temperature Ionic Liquids” Journal of Physical Chemistry B2009113, 8103-8113.

90.  Rowley, C.N.; Mosey, N.J.; Woo, T.K.  “A Computational Experiment of the Endo vs. Exo Preference in a Dials-Alder Reaction“ Journal of Chemical Education200986, 199.

89.  Shen, Z.;  Dornan, P. K.; Khan, H.A.; Woo, T.K.; Dong, V.M. “Mechanism of the Rhodium Catalyzed Hydroacylation of Ketones: A Combined Experimental and Theoretical Study”  Journal of the American Chemical Society2009131, 1077-1091.

88.  Zhang, F.; Alavi, S.; Hu, A.; Woo, T.K. ”First Principles Molecular Simulation of Energetic Materials at High Pressures”, in Library of Shock Wave Science and Technology Reference Library, Volume 3: Solids II,Yasuyuki Horie Ed., 2009, Springer-Verlag (Berlin) pg. 65-107. (invited book chapter).

87.  Rowley, C.N.; Woo, T.K. “Reaction Dynamics of β-Hydrogen Transfer in the Zirconocene Olefin Polymerization Catalyst: A DFT Path Sampling Study” Organometallics,  200827, 6405-6407.

86.  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”  Inorganic Chemistry2008, 47, 12024-12031.

85.  Rowley, C.N.; van der Eideb, E.F.; Piers, W.E.; Woo, T.K. “DFT Study of the Isomerization and Spectroscopic/Structural Properties of Ruthenacyclobutane Intermediates Revelant to Olefin Metathesis”Organometallics200827, 6043-6045.

84.  Rowley, C.N.; Ong, T.-G.; Priem, J.; Woo, T. K.;  Richeson, D. “Amidolithium and Amidoaluminum Catalyzed Synthesis of Substituted Guanidines: An Interplay of DFT Modeling and Experiment”  Inorganic Chemistry200847, 9660-9668.

83.  Rowley, C.N.; Woo, T. K.   “A Path Sampling Study of Ru-Hydride Catalyzed H2-Hydrogenation of Ethylene”  Journal of the American Chemical Society2008130, 7218-7219.

82.  Dornan, P.; Rowley, C.N.; Priem, J.; Barry, S. T.; Woo, T. K. Richeson, D.  “Atom Efficient Cyclotrimerization of Dimethylcyanamide Catalyzed by Aluminum Amide: A Combined Experimental and Theoretical Investigation”  Chemical Communications2008,31, 3645-3647.

81.  Alavi, S.; Dornan, P.; Woo, T.K. ”Determination of NMR Lineshape Anisotropy of Guest Molecules within Inclusion Complexes from Molecular Dynamics Simulations” ChemPhysChem20089, 911-919.

80.  Rowley, C.N; Foucault, H.M.; Woo, T.K.; Fogg, D.E. “The Mechanism of Olefin Hydrogenation Catalyzed by RuHCl(L)(PR3)Complexes (L=CO, PR3)”, Organometallics200827, 1661-1663.

79.  Yang, Z.; Lao, G.; Lu, Z.; Woo, T.K.; Hermansson, K. “Structural and Electronic Properties of NM-Doped Ceria (NM=Pt, Rh); A First Principles Study, Journal of Physics – Condensed Matter200820, 035210/1-7.

78.  Zhu, J.; Trefiak, N.; Woo, T.K.; Huang, Y. “Investigation of Aromatic Hydrocarbons Adsorbed in Zeolite Na-Y by Solid-state NMR Spectroscopy” Microporous and Mesoporous Materials2008114, 474-484.

77.  Zhu, J.  Mosey, N.J.; Woo, T. K.; Huang, Y.  “A Study of the Adsorption of Toluene in Zeolite LiNa-Y by Solid-state NMR Spectroscopy“ Journal of Physical Chemistry C, 2007, 111, 13427-13436.

76.  Sigouin, O.; Garon, C.N.; Delaunais, G.; Yin, X.; Woo, T.K.; Decken, A.; Fontaine, F-G. “Synthesis and Characterization of Tantalum (V) Boronate Clusters:  Multifunctional Lewis Acid Cages for Binding Guests” Angewandte Chemie, International Edition200746, 4979-4982..

75.  Dornan, P.; Alavi, S.; Woo, T.K. ”Free energies of carbon dioxide sequestration and methane recovery in clathrate hydrates”, Journal of Chemical Physics2007127, 124510/1-8.

74.  Zahariev, F.; Hooper, J.; Alavi, S.; Zhang, F.; Woo, T.K. “Low-pressure metastable phase of single-bonded polymeric nitrogen from a helical structure motif and first-principles calculations”  Physical Review B,2007, 75, 140101. (rapid communication)

73.  Sauer, E.L.O.; Hooper, J.; Woo, T.K.; Barriault, L. “The Origin of Diastereoselectivity in the Tandem Oxy-Cope/Claisen/Ene Reaction: Experimental and Theoretical Studies of the Ring Inversion Mechanism”, Journal of the American Chemical Society2007129, 2112-2119.

72.  Alavi, S.; Woo, T.K. ”How Much Carbon Dioxide Can be Stored in Structure H Clathrate Hydrates? A Molecular Dynamics Study”, Journal of Chemical Physics, 2007126, 044703/1-7.

71.  Rowley, C.N.; Woo, T.K. ”Generation of Initial Trajectories for Transition Path Sampling of Chemical Reactions with Ab Initio Molecular Dynamics”, Journal of Chemical Physics, 2007126, 024110/1-8.

70.  Zahariev, F.; Hooper, J.; Alavi, S.; Zhang, F.; Woo, T.K. “New allotrope of single-bonded nitrogen by first-principle computational experiments on one-dimensional helical chains”  proceedings of the 2006 13thInternational Detonation Symposium, (Norfolk, VA, July 23-28) .

69.  Woo, T.K.; Mosey, N.J. ”Computational Catalyst Design:  An Introduction and Overview of Current Technologies”, Technical Report for Catalytic Advances Program, The Catalyst Group Resources, Inc. 2006.

68.  Lafrance, M.; Rowley, C.N.; Woo, T.K.; Fagnou, K. “Catalytic Intermolecular Direct Arylation of Perfluorobenzenes”, Journal of the American Chemical Society, 2006128, 8754-8756.

67. Mosey, N.J.; Woo, T.K. ”An ab initio Molecular Dynamics and Density Functional Theory Study of the Formation of Phosphate Chains from Metathiophosphates” Inorganic Chemistry200645, 7464-7479.

66. Yang, Z.; Woo, T.K., Hermansson, K. “Adsorption of NO on CeO2 Surfaces: A DFT Study”, Surface Science2006600, 4953.

65.  Zahariev, F.; Dudiy, S.V.; Hooper, J.; Zhang, F.; Woo, T.K. “Systematic Method to New Phases of Polymeric Nitrogen Under High-pressure” Physical Review Letters200697, 155503/1-4  coordinates of the structures:  10 GPa 100 GPa

64 Yang, Z.; Woo, T.K., Hermansson, K. “Effects Zr Doping on Stoichiometric and Reduced Ceria: A First Principles Study”, Journal of Chemical Physics2006124, 224704/1-7.

63 Zahariev, F.; Hu, A.; Hooper, J.; Zhang, F.; Woo, T.K. Ab-initio based simulations of high-pressure phases of nitrogen“ AIP Conference Proceedings (2006), 845(Pt. 1, Shock Compression of Condensed Matter–2005, Part 1), 373-376

62Mosey, N.J.; Woo, T.K.; Kasrai, M.; Norton, P.R.; Bancroft, G.M.; Muser, M.H. “Interpretation of experiments on ZDDP anti-wear films through pressure induced cross-linking” Tribology Letters200624, 105-114.

61 Mosey, N.J.; Woo, T.K. “Insights into the Chemical Nature of Zinc Dialkyldithiophosphate Anti-Wear Additives in their Isomeric and Decomposed Forms from Molecular Simulation” Tribology International 2006, 39, 979-993.   

60. Zahariev, F.; Hu, A.; Hooper, J.; Zhang, F.; Woo, T.K. “Layered single-bonded non-molecular phase of nitrogen from first principles simulation” Physical Review B200572, 214108 (1-6).

59.  Mosey, N.J.; Woo, T.K. “Formation of Zinc Phosphate Polymers and Networks through the Insertion of Metathiophosphates into Zinc Dialkyldithiophosphates” Inorganic Chemistry200544, 7274-7276.

58.  Wanapun, D.;Van Gorp, K. A.; Mosey, N.J.; Kerr, M.A.; Woo, T. K..  “The Mechanism of  1,3-Dipolar Cycloaddition Reactions of Nitrones and Cyclopropanes:  A Theoretical Study” Canadian Journal of Chemistry2005, 83, 1752.   

57. Mosey, N.J.; Woo, T.K.; Muser, M.H. “Energy dissipation via quantum chemical hysteresis during high pressure compression:  A first principles molecular dynamics study of phosphates” Physical Review. B2005,72, 054124 (1-6).  

56.  Mosey, N.J.; Woo, T.K.; Müser, M.H.  “Mechanism of Wear Inhibition by ZDDP Lubricant Additives – Insights from Molecular Scale Simulations”  Prepr. Pap.-Am. Chem. Soc. Div. Pet. Chem., 2005, 50, 332-335.. (Refereed Conference Proceeding)

55.   Mosey, N.J.; Woo, T.K.; Müser, M.H.  “Rational Design of New Anti-Wear Additives for Engine Lubricants through Molecular Simulation”  Prepr. Pap.-Am. Chem. Soc. Div. Pet. Chem.,  2005, 50, 291-294.  (Refereed Conference Proceeding)

54.   Shpakov, V.; Gotte, A.; Baudin, M.; Woo, T.K.; Hermansson, K. “MgO(001) surface phonons from ab initio calculations” Physical Review B2005, 72, 19542 (1-6).

53.  Mosey, N.J.; Müser, M.H.; Woo, T.K. “Molecular Mechanism for the Functionality of Lubricant Additives”Science2005307, 1612-1615.

52. Mosey, N.J.; Müser, M.H.; Woo, T.K.  “Molecular Mechanisms of Anti-Wear Pad Formation and Functionality”  Proc. World Tribol. Congress III2005, 63954.  (Refereed Conference Proceeding)

51.  Hu, A.; Woo, T.K. “A Method for the Evolution of the Kohn-Sham Electron Density in Real Time Domain with Finite Basis Expansion” ChemPhysChem 20056, 655-662.

50.  Lam, S.; Shi, Y.J.; Mosey, N.J.; Woo, T.K.; Lipson, R.H. “Mechanism for the formation of gas-phase protonated alcohol – ether adducts by VUV laser ionization and density functional theory simulations”, J. Chem. Phys. 2004121, 10006-10014.

49.  Yang, Z.; Woo, T.K., Hermansson, K. “Strong and weak adsorption of CO on CeO2 surfaces from first principles calculations”, Chem. Phys. Lett.  2004, 396, 384-392.

48.  Mosey, N.J.; Woo, T.K. ”A Quantum Chemical Study of the Unimolecular Decomposition Mechanisms of Zinc Dialkylthiophophate Anti-wear Additives”  J. Phys. Chem. A 2004108, 6001-6016.

47.  Magistrato, A.; Woo, T.K.; Togni, A.; Rothlisberger, U. “Enantioselective Palladium-Catalyzed Hydrosilylation of Styrene: Detailed Reaction Mechanism from First-Principles and Hybrid QM/MM Molecular Dynamics Simulations”  Organometallics, 200423, 3218-3227.

46.  Yang, Z.; Woo, T.K.; Baudin, M.; Hermansson, K. “Atomic and Electronic Structure of Unreduced and Reduced CeO2 Surfaces: A First-principles Study“ J. Chem. Phys.  2004120, 7741-7749.

45.  Mosey, N.J.; Woo, T. K. “The Finite Temperature Structure and Dynamics of ZDDP Wear Inhibitors:  A Density Functional Theory and ab initio Molecular Dynamics Study” J. Phys. Chem. A2003107, 5058-5070.

44.  Mosey, N.J.; Hu, A.; Woo, T. K. ”Ab initio Molecular Dynamics Simulations with a HOMO-LUMO Gap Biasing Potential to Accelerate Rare Reaction Events” Chem. Phys. Lett.  2003373, 498-505.

43.  Romero, P.E.; Piers, W.E.; Decker, S.A.; Chau, D.; Woo, T. K.; Parvez, M. “h1 versus h5 Bonding Modes of Cp*Al(I) Adducts of Borafluorenes” Organometallics200322, 1266-1274..

42.  Mosey, N.J.; Baines, K. M.; Woo, T. K. ”The Mechanism of the Addition of Non-enolizable Aldehydes and Ketones to Metallenes (R2X=YR2, X=Si, Ge Y=C, Si, Ge):  A Density functional and Multiconfigurational Perturbation Theory study” J. Am. Chem. Soc.2002124, 13306-13321.

41.  Decker, S.A.; Woo, T. K.; Wei, D.; Zhang, F.;  ”Ab Initio Molecular Dynamics Simulations of Multimolecular Collisions of Nitromethane and Compressed Liquid Nitromethane”  Proceedings of the 12th International Detonation Symposium, August 2002, San Diego.  Office of Navel Research, Arlington, Virginia 22217-5660, pg. 724-730

40.  Talarico, G.; Blok, A.; Woo, T. K.; Cavallo, L.  “A comparison of ab initio and DFT methods for studying the chain propagation and chain termination processes of group 4 polymerization catalysts. 1. The ansa-bis(Cyclopentadienyl)Zirconium catalyst”   Organometallics200221, 4939-4949.

39.  Hu, A.; York, D.M.; Woo, T. K. ”Time Dependent Density Functional Theory Calculations of Molecular Static and Dynamic Polarizabilities, Cauchy Coefficients and their Anisotropies with Atomic Numerical Basis Functions” in J. Mol. Struct.: Theochem.  Guest editor A. Thakkar.  J. Mol. Struc. (THEOCHEM), 2002591, 255-266.  invited contribution for issue in honour of Professor Bill Meath.

38.  Magistrato, A.; Togni, A.; Rothlisberger, U.; Woo, T. K. ”Molecular Modeling of Enantioselective Hydrosilylation by Chiral Pd Based Homogeneous Catalysts with First-Principles and Hybrid QM/MM Molecular Dynamics Simulations” in Computational Modelling of Homogeneous Catalysis, F. Maseras & A. Lledos (Eds),  Kluwer Academic, Dordrecht, the Netherlands.  2002, 213-252.  invited chapter. 

37.  England, D. B.; Woo, T. K.; Kerr, M. A. “The Reactions of 3-alkylindoles with Cyclopropanes:  An unusual Rearrangement Leading to 2,3-disubstitution.”  Can. J. Chem.  2002, 80, 992-998.

36.  Wei, D.; Zhang, F.; Woo, T.K. ”Ab Initio Molecular Dynamics Simulations of Molecular Collisions of Nitromethane”, proceedings of the 12th Biennial International Conference of the APS Topical Group on Shock Compression of Condensed Matter, Atlanta, June 2001.  Am. Inst. Phys. Conference Proceedings (2002), 620 (Shock Compression of Condensed Matter, Pt. 1), 407-410.

35.  Cook, K.S.; Piers, W. E.; Woo, T.K.; McDonald, R. “Reactions of Bis-(pentafluorophenyl)borane with Cp2Ta(=CH2)CH3:  Generation and Trapping of Tantalocene Borataalkene Complexes.”  Organometallics2001,20, 3927-3937.

34.  Dysard, J. M.; Tilley, T. D.; Woo, T.K. “Silabenzene and Disilabenzene Complexes of Ruthenium”,Organometallics200120, 1195-1203.

33.  Woo, T.K.; Margl, P.; Blöchl, P.E.; Ziegler, T.  “Sampling Phase Space by a Combined QM/MM ab Initio Car-Parrinello Molecular Dynamics Method with Different (Multiple) Time Steps in the Quantum Mechanical (QM) and Molecular Mechanical (MM) Domains” J. Phys. Chem. A. 2002106, 1173-1182.

32.  Zurek, E.; Woo, T.K.; Firman, T.K.; Ziegler, T. “On the Dynamic Equilibrium Between Oligomers of (AlOCH3)n in Methylaluminoxane (MAO). A Theoretical Study Based on a Combined Quantum Mechanical And Statistical Mechanical Approach” Inorg. Chem. 200140, 361.

31.  Zurek, E.; Woo, T.K.; Firman, T.K.; Ziegler, T. ”Modeling Methylaluminoxane (MAO)” proceedings of the Organometallic Catalysts and Olefin Polymerization, New Millenium International Conference, Oslo, Norway, June 18-22, 2000.  Springer-Verlag, Berlin, pp. 109-123.

30.  Woo, T. K.; Patchkovskii, S.; Ziegler, T.  “Atomic Scale Modeling of Polymerization Catalysis:  Theoretical and Computational Strategies” Computing in Science and Engineering20002(6), 28-38.  Invited article for special issue on computational chemistry.

29.  Woo, T. K.; Pioda, G.; Rothlisberger, U.; Togni, A.  “Chiral Pd(II)-Bis(Trichlorosilyl) Complexes. Synthesis, Structure, and Combined QM/MM Computational Study” Organometallics 2000 19, 2144-2152.

28.  Woo, T.K.; Blöchl, P.E.; Ziegler, T.  “Towards Solvation Simulations with a Combined ab initio Molecular Dynamics and Molecular Mechanics Approach” J. Mol. Struct.: Theochem2000506, 313-334. Proceedings from WATOC 1999.

27.  Burckhardt, U.; Casty, G. L.;  Tilley, T.D.; Woo, T. K.; Rothlisberger, U.  “Ditantalum Hydride Complexes with Bridging (2,6-iPr2C6H3)NSiHPh Silanimine Ligands Resulting from PhSiH3-Imido Ligand Coupling.  A Combined Spectroscopic and Theoretical Investigation” Organometallics  200019, 3830-3841.

26.  Woo, T. K.; Margl, P. M.; Deng, L.; Ziegler, T. “Molecular Modeling of Single-Site Olefin Polymerization Catalysts: Towards More Sophisticated Computational Models with Density Functional Theory” in Metallocene-Based Polyolefins: Preparation, Properties and Technology  Volume 2.  Kaminsky, W. and Scheirs, J. (Eds.), John Wiley & Sons, New York, New York.  2000, 69-88.

25.  Woo, T.K.: Blöchl, P.E.; Ziegler, T. “Monomer Capture in Brookhart’s Ni(II) Diimine Olefin Polymerization Catalyst:  Static and Dynamic Quantum Mechanics/Molecular Mechanics Study” J. Phys. Chem. A 2000104, 121-129.

24.  Woo, T. K.;  Ziegler, T.  “The influence of electronic and steric factors of chain branching in ethylene polymerization by Brookhart-type Ni(II) diimin catalysts: a combined density functional theory and molecular mechanic study”, J. Organometallic Chem. 1999, 591, 204-213.  (invited paper for special issue on Organometallic Chemistry with N and O Pi-Donor Ligands)

23.  Woo, T. K.; Margl, P. M.;  Deng, L.; Cavallo, L.; Ziegler, T. “Towards More Realistic Molecular Modeling of Homogenous Catalysis by Density Functional Theory:  Combined QM/MM and ab initio Molecular Dynamics Methods” Catalysis Today 199950, 479-500.  

22.  Woo, T. K.; Margl, P. M.;  Deng, L.; Cavallo, L.; Ziegler, T. “Combined QM/MM and Ab Initio Molecular Dynamics Modeling of Homogeneous Catalysis” in ACS Symposium Series 721:  Transition State Modeling for Catalysis  Truhlar, D. G.; Morokuma, K (Eds.), American Chemical Society, Washington, DC. 1999.  pp 173-186.

21.  Woo, T. K.; Cavallo, L.; Ziegler, T. “Implementation of the IMOMM Methodology for Performing Combined QM/MM Molecular Dynamics Simulations and Frequency Calculations.”  Theoretical Chemistry Accounts 1998,100, 307-313.

20.  Margl, P. M.; Woo, T. K.; Ziegler, T.  “Potential Catalyst Deactivation Reaction in Homogeneous Ziegler-Natta Polymerization of Olefins:  Formation of an Allyl Intermediate” Organometallics 199817, 4997-5002.

19.  Cavallo, L.; Woo, T. K.; Ziegler, T. “A Combined QM/MM Study of Ligand Substitution Enthalpies in The L2Fe(CO3), RuCpL2Cl and RuCp*L2Cl Systems.” Can. J. Chem. 199876, 1457.

18.  Deng, L; Ziegler, T.; Woo, T. K.; Margl, P. M.;  Fan, L.   “Computer Design of Living Olefin Polymerization Catalyst:  A combined Density Functional Theory and Molecular Mechanics Study on Polymerization of Ethylene by Chelating Diamide Complexes of Titanium, Zirconium and Hafnium.”  Organometallics  199817, 3240-3253.

17.  Margl, P.M.;  Woo, T.K., Blöchl, P. E. and Ziegler, T. “Evidence for a Stable Ti(IV) Metallocene Dihydrogen Complex from ab initio Molecular Dynamics”, J. Am. Chem. Soc.1998120, 2174-2175.

16.  Woo, T. K.; Margl, P. M.; Deng, L; Ziegler, T. ”A Combined Car-Parrinello QM/MM Implementation for theAb Initio Molecular Dynamics Simulations Of Transition Metal Catalysis.” in ACS Symposium Series 712:  Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Methods  Gao, J.; Thompson, M. (Eds.), American Chemical Society, Washington, DC. 1998.  pp. 128-147.

15.  Woo, T. K.; Margl, P. M.; Blöchl, P. E.;  Ziegler, T.  “A Combined Car-Parrinello QM/MM Implementation For Ab Initio Molecular Dynamics Simulations of Extended Systems:  Application to Transition Metal Catalysis.”  J. Phys. Chem. B 1997101, 7879-7881.

14.  Deng, L.; Woo, T. K.; Cavallo, L.; Margl, P. M.; Ziegler, T. “The Role of Bulky Substituents in Brookhart-type Ni(II) Diimine Polymerization Catalysts:  A Combined Molecular Mechanics and Density Functional Study.”  J. Am. Chem. Soc. 1997119, 6177-6186.

13.  Woo, T. K.; Margl, P. M.; Blöchl, P. E.;  Ziegler, T.  “A Combined Static and Dynamic Density Functional Study of the Ti(IV) Constrained Geometry Catalyst (CpSiH2NH)Ti-R+.  2. Chain Termination and Long Chain Branching.” Organometallics 199716, 3454-3468.

12.  Woo, T. K.; Fan, L.; Ziegler, T.  “A Combined Density Functional and Molecular Mechanics Study Of Olefin Polymerization by Metallocene Catalysts.” in Ziegler Catalysts:  Recent Scientific Innovations and Technological Improvements.  Fink, G; Mülhaupt, R.; Brintzinger, H. H. (eds.), Springer-Verlag, Berlin, 1996. pp. 291-315.

11.  Woo, T. K.; Margl, P. M.; Lohrenz, J. C. W.; Bloechl, P. E.; Ziegler, T. “Combined Static and Dynamic Density Functional Study of the Ti(IV) Constrained Geometry Catalyst (CpSiH2NH)TiR+. 1. Resting States and Chain Propagation”  J. Am. Chem. Soc.  1996118, 13021-13030.

10.  Woo, T. K.; Fan, L.; Ziegler, T. “A combined density functional and molecular mechanics study on olefin polymerization by metallocene catalysts”  Ziegler Catal. 1995, 291-315.

9.  Lohrenz, J. C. W.; Woo, T. K.; Ziegler, T.  “A Density Functional Study on the Origin of the Propogation Barrier in the Homogeneous EthylenePolymerization with Kaminsky-Type Catalysts” J. Am. Chem. Soc. 1995,117, 12793.

8.  Lohrenz, J. C. W.; Woo, T. K.; Fan, L.; Ziegler, T.  “A Density Functional Study on the Insertion Mechanism and Chain Termination in Kaminsky-Type Catalysis: Comparison of Frontside and Backside Attack and the Implications for Stereoselectivity” J. Organomet. Chem. 1995497, 91-104.

7.  Fan, L.; Harrison, D.; Deng, L.; Woo, T. K.; Swerhone, D.; Ziegler, T. “A Density Functional Study on Olefin Insertion and Hydrogen Transfer in the Reaction between Cl2Ti+-ethyl and Ethylene.  Possible Implications for the Stereochemistry and Chain Termination in Olefin Polymerization” Can. J. Chem.199573, 989-998.

6.  Fan, L.; Harrison, D.; Woo, T. K.; Ziegler, T.  “A Density Functional Study of Ethylene Insertion into the M-CH3 Bond of the Constrained Geometry Catalysts (SiH2-C5H4-NH)MCH3+ (M = Ti, Zr, Hf) and (SiH2-C5H4-NH)TiCH3” Organometallics 199514, 2018-2026.

5.  Folga, E.; Woo, T. K.; Ziegler, T.  “A Density Functional Study on [2+2] Addition Reactions in Organometallic Chemistry” in Theoretical Aspects Of Homogeneous Catalysis, P.W.N.M. van Leeuwen et al. (eds.), Kluwer Academic Publishers, Dordrecht, the Netherlands, 1995. pp. 115-165.

4.  Woo, T. K.; Fan, L.; Ziegler, T. “A Density Functional  Study of Chain Growing and Chain Terminating  Steps in Olefin Polymerization by  Metallocene  and Constrained Geometry Catalysts” Organometallics 199413, 2252-2261.

3.  Woo, T.K.; Ziegler, T. “A Simple Representation of Steric Bulk for Ligands by a Modified van der Waals Energy Expression” Inorg. Chem. 199433, 1857-1863.

2.  Woo, T. K.; Fan, L.; Ziegler, T. “A Density Functional Study of the Insertion Step in Olefin Polymerization by  Metallocene and Constrained-Geometry Catalysts” Organometallics 199413, 432-433. (communication)

1.  Woo, T. K.; Folga, E.; Ziegler, T. “A Density Functional Study of Acetylene Metathesis Catalyzed by High Oxidation State Molybdenum and Tungsten Carbyne Complexes” Organometallics199312, 1289-1298.