Tom K. Woo, Ph.D. - Publications

Affiliations: 
2005- Chemistry University of Ottawa, Ottawa, ON, Canada 
Area:
computational chemistry, metal organic frameworks, molecular dynamics, chemoinformatics, quantum chemistry, ab initio molecular dynamics, QM/MM
Website:
http://titan.chem.uottawa.ca

103 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any innacuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Burns T, Pai KN, Subraveti SG, Collins S, Krykunov M, Rajendran A, Woo TK. Prediction of MOF performance in Vacuum-Swing Adsorption systems for post-combustion CO2 capture based on integrated molecular simulation, process optimizations, and machine learning models. Environmental Science & Technology. PMID 32091203 DOI: 10.1021/acs.est.9b07407  1
2018 Krykunov M, Woo TK. Bond type restricted property weighted radial distribution functions for accurate machine learning prediction of atomization energies. Journal of Chemical Theory and Computation. PMID 30148628 DOI: 10.1021/acs.jctc.8b00788  1
2017 Krykunov M, Demone C, Lo JW, Woo TK. 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. PMID 28493682 DOI: 10.1021/acs.jctc.6b00998  1
2016 Dureckova H, Woo TK, Alavi S. Molecular simulations and density functional theory calculations of bromine in clathrate hydrate phases. The Journal of Chemical Physics. 144: 044501. PMID 26827220 DOI: 10.1063/1.4940321  1
2016 Daff TD, Collins SP, Dureckova H, Perim E, Skaf MS, Galvão DS, Woo TK. Evaluation of carbon nanoscroll materials for post-combustion CO2 capture Carbon. 101: 218-225. DOI: 10.1016/j.carbon.2016.01.072  1
2015 Dureckova H, Woo TK, Alavi S, Ripmeester JA. Molecular dynamics simulation of halogen bonding in Cl2, BrCl, and mixed Cl2/Br2 clathrate hydrates Canadian Journal of Chemistry. 93: 864-873. DOI: 10.1139/cjc-2014-0593  1
2014 Holmberg RJ, Kay M, Korobkov I, Kadantsev E, Boyd PG, Aharen T, Desgreniers S, Woo TK, Murugesu M. An unprecedented Co(II) cuboctahedron as the secondary building unit in a Co-based metal-organic framework. Chemical Communications (Cambridge, England). 50: 5333-5. PMID 24162794 DOI: 10.1039/c3cc46396f  1
2014 Fernandez M, Boyd PG, Daff TD, Aghaji MZ, Woo TK. Rapid and accurate machine learning recognition of high performing metal organic frameworks for CO2 capture Journal of Physical Chemistry Letters. 5: 3056-3060. DOI: 10.1021/jz501331m  1
2013 Daff TD, Woo TK. Ab initio based large-scale screening of hypothetical MOFs for carbon capture application Materials Research Society Symposium Proceedings. 1523: 7-12. DOI: 10.1557/opl.2013.164  1
2013 Fernandez M, Daff TD, Trefiak NR, Woo TK. MOFIA: A chemoinformatic webserver for the prediction of CO2 adsorption in Metal Organic Frameworks (MOF) Materials Research Society Symposium Proceedings. 1523: 1-6. DOI: 10.1557/opl.2013.115  1
2013 Kadantsev ES, Boyd PG, Daff TD, Woo TK. Fast and accurate electrostatics in metal organic frameworks with a robust charge equilibration parameterization for high-throughput virtual screening of gas adsorption Journal of Physical Chemistry Letters. 4: 3056-3061. DOI: 10.1021/jz401479k  1
2013 Fernandez M, Trefiak NR, Woo TK. Atomic property weighted radial distribution functions descriptors of metal-organic frameworks for the prediction of gas uptake capacity Journal of Physical Chemistry C. 117: 14095-14105. DOI: 10.1021/jp404287t  1
2013 Fernandez M, Woo TK, Wilmer CE, Snurr RQ. Large-scale quantitative structure-property relationship (QSPR) analysis of methane storage in metal-organic frameworks Journal of Physical Chemistry C. 117: 7681-7689. DOI: 10.1021/jp4006422  1
2013 Zhang Y, Lu Z, Yang Z, Woo T. Short communication 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. 237: 128-131. DOI: 10.1016/j.jpowsour.2013.03.030  1
2013 Mohammadi-Manesh H, Alavi S, Woo TK, 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. 10: 659-667. DOI: 10.1007/s13738-012-0198-9  1
2012 Li J, Pandelieva AT, Rowley CN, Woo TK, Wisner JA. Importance of secondary interactions in twisted doubly hydrogen bonded complexes. Organic Letters. 14: 5772-5. PMID 23131112 DOI: 10.1021/ol302803j  1
2012 Sutrisno A, Terskikh VV, Shi Q, Song Z, Dong J, Ding SY, Wang W, Provost BR, Daff TD, Woo TK, Huang Y. Characterization of Zn-containing metal-organic frameworks by solid-state 67Zn NMR spectroscopy and computational modeling. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 12251-9. PMID 22945610 DOI: 10.1002/chem.201201563  1
2012 Vaidhyanathan R, Iremonger SS, Shimizu GK, Boyd PG, Alavi S, Woo TK. Competition and cooperativity in carbon dioxide sorption by amine-functionalized metal-organic frameworks. Angewandte Chemie (International Ed. in English). 51: 1826-9. PMID 22213592 DOI: 10.1002/anie.201105109  1
2012 Kowalczyk PJ, Belic D, Mahapatra O, Brown SA, Kadantsev ES, Woo TK, Ingham B, Kozlowski W. Anisotropic oxidation of bismuth nanostructures: Evidence for a thin film allotrope of bismuth Applied Physics Letters. 100. DOI: 10.1063/1.3701166  1
2012 Ismail A, Giorgi JB, Woo TK. 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 C. 116: 704-713. DOI: 10.1021/jp2074682  1
2012 Nohra M, Woo TK, Alavi S, Ripmeester JA. Molecular dynamics Gibbs free energy calculations for CO2 capture and storage in structure i clathrate hydrates in the presence of SO 2, CH4, N2, and H2S impurities Journal of Chemical Thermodynamics. 44: 5-12. DOI: 10.1016/j.jct.2011.08.025  1
2011 Iremonger SS, Liang J, Vaidhyanathan R, Martens I, Shimizu GK, Daff TD, Aghaji MZ, Yeganegi S, Woo TK. Phosphonate monoesters as carboxylate-like linkers for metal organic frameworks. Journal of the American Chemical Society. 133: 20048-51. PMID 22092059 DOI: 10.1021/ja207606u  1
2011 García-Melchor M, Gorelsky SI, Woo TK. Mechanistic analysis of iridium(III) catalyzed direct C-H arylations: a DFT study. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 13847-53. PMID 22034158 DOI: 10.1002/chem.201101532  1
2011 Ismail A, Hooper J, Giorgi JB, Woo TK. A DFT+U study of defect association and oxygen migration in samarium-doped ceria. Physical Chemistry Chemical Physics : Pccp. 13: 6116-24. PMID 21347478 DOI: 10.1039/c0cp02062a  1
2011 Mohammadi-Manesh H, Alavi S, Woo TK, Najafi B. Molecular dynamics simulation of NMR powder lineshapes of linear guests in structure I clathrate hydrates. Physical Chemistry Chemical Physics : Pccp. 13: 2367-77. PMID 21082086 DOI: 10.1039/c0cp01920h  1
2011 Rowley CN, Woo TK. Counteranion effects on the zirconocene polymerization catalyst olefin complex from QM/MM molecular dynamics simulations Organometallics. 30: 2071-2074. DOI: 10.1021/om101188t  1
2011 Boyd PG, Van Rijswijk D, Woo T, Daff T. Computational high throughput screening of irMOFs: Proposing new materials for CO 2 capture Acs National Meeting Book of Abstracts 1
2010 Beamish E, Campañá C, Woo TK. Grain boundary sliding in irradiated stressed Fe-Ni bicrystals: a molecular dynamics study. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 22: 345006. PMID 21403250 DOI: 10.1088/0953-8984/22/34/345006  1
2010 Vaidhyanathan R, Iremonger SS, Shimizu GK, Boyd PG, Alavi S, Woo TK. Direct observation and quantification of CO₂ binding within an amine-functionalized nanoporous solid. Science (New York, N.Y.). 330: 650-3. PMID 21030651 DOI: 10.1126/science.1194237  1
2010 Hooper J, Sauer EL, Arns S, Woo TK, 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 modeling. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 14124-30. PMID 20957622 DOI: 10.1002/chem.201001302  1
2010 Hooper J, Ismail A, Giorgi JB, Woo TK. Computational insights into the nature of increased ionic conductivity in concentrated samarium-doped ceria: a genetic algorithm study. Physical Chemistry Chemical Physics : Pccp. 12: 12969-72. PMID 20830388 DOI: 10.1039/c0cp00863j  1
2010 Alavi S, Woo TK, Sirjoosingh A, Lang S, Moudrakovski I, Ripmeester JA. Hydrogen adsorption and diffusion in p-tert-butylcalix[4]arene: an experimental and molecular simulation study. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 11689-96. PMID 20812314 DOI: 10.1002/chem.201000589  1
2010 Alavi S, Takeya S, Ohmura R, Woo TK, Ripmeester JA. Hydrogen-bonding alcohol-water interactions in binary ethanol, 1-propanol, and 2-propanol+methane structure II clathrate hydrates. The Journal of Chemical Physics. 133: 074505. PMID 20726650 DOI: 10.1063/1.3469776  1
2010 Hu A, Zhang F, Woo T. Metastable polymeric nitrogen nanotube from a zigzag sheet phase and first-principles calculations Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/PhysRevB.82.125410  1
2010 Hooper J, Ismail A, Giorgi JB, Woo TK. Genetic algorithm based approach to investigate doped metal oxide materials: Application to lanthanide-doped ceria Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/PhysRevB.81.224104  1
2010 Sirjoosingh A, Alavi S, Woo TK. Grand-canonical monte carlo and molecular-dynamics simulations of carbon-dioxide and carbon-monoxide adsorption in zeolitic imidazolate framework materials Journal of Physical Chemistry C. 114: 2171-2178. DOI: 10.1021/jp908058n  1
2010 Woo TK. Journal of Molecular Catalysis A: Chemical: Publisher's Note Journal of Molecular Catalysis a: Chemical. 333: xi. DOI: 10.1016/j.molcata.2010.10.017  1
2009 Campañá C, Mussard B, Woo TK. Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional. Journal of Chemical Theory and Computation. 5: 2866-78. PMID 26631798 DOI: 10.1021/ct9003405  1
2009 Mohammadi-Manesh H, Alavi S, Woo TK, Ashrafizaadeh M, Najafi B. Molecular dynamics simulation of (13)C NMR powder lineshapes of CO in structure I clathrate hydrate. Physical Chemistry Chemical Physics : Pccp. 11: 8821-8. PMID 20449028 DOI: 10.1039/b905233j  1
2009 Rowley CN, Woo TK. New shooting algorithms for transition path sampling: centering moves and varied-perturbation sizes for improved sampling. The Journal of Chemical Physics. 131: 234102. PMID 20025309 DOI: 10.1063/1.3274203  1
2009 Tam RY, Rowley CN, Petrov I, Zhang T, Afagh NA, Woo TK, Ben RN. Solution conformation of C-linked antifreeze glycoprotein analogues and modulation of ice recrystallization. Journal of the American Chemical Society. 131: 15745-53. PMID 19824639 DOI: 10.1021/ja904169a  1
2009 Sirjoosingh A, Alavi S, Woo TK. Molecular dynamics simulations of equilibrium and transport properties of amino acid-based room temperature ionic liquids. The Journal of Physical Chemistry. B. 113: 8103-13. PMID 19453132 DOI: 10.1021/jp808882s  1
2009 Garon CN, Gorelsky SI, Sigouin O, Woo TK, Fontaine FG. Structural study of acidic metallocavitands and characterization of their interactions with Lewis bases. Inorganic Chemistry. 48: 1699-710. PMID 19138108 DOI: 10.1021/ic802233e  1
2009 Shen Z, Dornan PK, Khan HA, Woo TK, Dong VM. Mechanistic insights into the rhodium-catalyzed intramolecular ketone hydroacylation. Journal of the American Chemical Society. 131: 1077-91. PMID 19128061 DOI: 10.1021/ja806758m  1
2009 Rowley CN, Woo TK. Computational design of ruthenium hydride olefin-hydrogenation catalysts containing hemilabile ligands1,2 Canadian Journal of Chemistry. 87: 1030-1038. DOI: 10.1139/V09-077  1
2009 Hooper J, Hu A, Zhang F, Woo TK. Genetic algorithm and first-principles DFT study of the high-pressure molecular ζ phase of nitrogen Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/PhysRevB.80.104117  1
2009 Zhu J, Trefiak N, Woo TK, Huang Y. A 47/49Ti solid-state NMR study of Layered titanium phosphates at ultrahigh magnetic field Journal of Physical Chemistry C. 113: 10029-10037. DOI: 10.1021/jp901235w  1
2009 Rowley CN, Woo TK, Mosey NJ. A computational experiment of the endo versus exo preference in a Diels-Alder reaction Journal of Chemical Education. 86: 199-201.  1
2008 Rowley CN, Ong TG, Priem J, Richeson DS, Woo TK. 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 Chemistry. 47: 12024-31. PMID 19006297 DOI: 10.1021/ic801739a  1
2008 Rowley CN, Ong TG, Priem J, Woo TK, Richeson DS. Amidolithium and amidoaluminum catalyzed synthesis of substituted guanidines: an interplay of DFT modeling and experiment. Inorganic Chemistry. 47: 9660-8. PMID 18811151 DOI: 10.1021/ic801028m  1
2008 Dornan P, Rowley CN, Priem J, Barry ST, Burchell TJ, Woo TK, Richeson DS. Atom efficient cyclotrimerization of dimethylcyanamide catalyzed by aluminium amide: a combined experimental and theoretical investigation. Chemical Communications (Cambridge, England). 3645-7. PMID 18665286 DOI: 10.1039/b803732a  1
2008 Rowley CN, Woo TK. A path sampling study of Ru-hydride-catalyzed H2 hydrogenation of ethylene. Journal of the American Chemical Society. 130: 7218-9. PMID 18481857 DOI: 10.1021/ja802219a  1
2008 Alavi S, Dornan P, Woo TK. Determination of NMR lineshape anisotropy of guest molecules within inclusion complexes from molecular dynamics simulations. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 911-9. PMID 18386265 DOI: 10.1002/cphc.200700805  1
2008 Yang Z, Luo G, Lu Z, Woo TK, Hermansson K. Structural and electronic properties of NM-doped ceria (NM = Pt, Rh): A first-principles study Journal of Physics Condensed Matter. 20. DOI: 10.1088/0953-8984/20/03/035210  1
2008 Rowley CN, Woo TK. Reaction dynamics of β-hydrogen transfer in the zirconocene olefin polymerization catalyst: A DFT path sampling study Organometallics. 27: 6405-6407. DOI: 10.1021/om800891w  1
2008 Rowley CN, Van Der Eide EF, Piers WE, Woo TK. DFT study of the isomerization and spectroscopic/structural properties of ruthenacyclobutane intermediates relevant to olefin metathesis Organometallics. 27: 6043-6045. DOI: 10.1021/om8008519  1
2008 Rowley CN, Foucault HM, Woo TK, Fogg DE. Mechanism of olefin hydrogenation catalyzed by RuHCl(L)(PR 3)2 complexes (L = CO, PR3): A DFT study Organometallics. 27: 1661-1663. DOI: 10.1021/om7012698  1
2008 Zhu J, Trefiak N, Woo T, Huang Y. An investigation of the adsorption of aromatic hydrocarbons in zeolite Na-Y by solid-state NMR spectroscopy Microporous and Mesoporous Materials. 114: 474-484. DOI: 10.1016/j.micromeso.2008.01.035  1
2007 Dornan P, Alavi S, Woo TK. Free energies of carbon dioxide sequestration and methane recovery in clathrate hydrates. The Journal of Chemical Physics. 127: 124510. PMID 17902924 DOI: 10.1063/1.2769634  1
2007 Sigouin O, Garon CN, Delaunais G, Yin X, Woo TK, Decken A, Fontaine FG. Synthesis and characterization of tantalum(V) boronate clusters: multifunctional Lewis acid cages for binding guests. Angewandte Chemie (International Ed. in English). 46: 4979-82. PMID 17514773 DOI: 10.1002/anie.200700801  1
2007 Alavi S, Woo TK. How much carbon dioxide can be stored in the structure H clathrate hydrates?: a molecular dynamics study. The Journal of Chemical Physics. 126: 044703. PMID 17286495 DOI: 10.1063/1.2424936  1
2007 Sauer ELO, Hooper J, Woo T, Barriault L. 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 Society. 129: 2112-2119. PMID 17256936 DOI: 10.1021/ja066830f  1
2007 Rowley CN, Woo TK. Generation of initial trajectories for transition path sampling of chemical reactions with ab initio molecular dynamics. The Journal of Chemical Physics. 126: 024110. PMID 17228946 DOI: 10.1063/1.2424712  1
2007 Zahariev F, Hooper J, Alavi S, Zhang F, Woo TK. Low-pressure metastable phase of single-bonded polymeric nitrogen from a helical structure motif and first-principles calculations Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/PhysRevB.75.140101  1
2007 Zhu J, Mosey N, Woo T, Huang Y. Study of the adsorption of toluene in zeolite LiNa - Y by solid-state NMR spectroscopy Journal of Physical Chemistry C. 111: 13427-13436. DOI: 10.1021/jp0706275  1
2006 Zahariev F, Dudiy SV, Hooper J, Zhang F, Woo TK. Systematic method to new phases of polymeric nitrogen under high pressure. Physical Review Letters. 97: 155503. PMID 17155335 DOI: 10.1103/PhysRevLett.97.155503  1
2006 Mosey NJ, Woo TK. An ab initio molecular dynamics and density functional theory study of the formation of phosphate chains from metathiophosphates. Inorganic Chemistry. 45: 7464-79. PMID 16933951 DOI: 10.1021/ic0608391  1
2006 Lafrance M, Rowley CN, Woo TK, Fagnou K. Catalytic intermolecular direct arylation of perfluorobenzenes. Journal of the American Chemical Society. 128: 8754-6. PMID 16819868 DOI: 10.1021/ja062509l  1
2006 Yang Z, Woo TK, Hermansson K. Effects of Zr doping on stoichiometric and reduced ceria: a first-principles study. The Journal of Chemical Physics. 124: 224704. PMID 16784298 DOI: 10.1063/1.2200354  1
2006 Zahariev F, Hu A, Hooper J, Woo T, Zhang F. Ab-initio based simulations of high-pressure phases of nitrogen Aip Conference Proceedings. 845: 373-376. DOI: 10.1063/1.2263340  1
2006 Mosey NJ, Woo TK. Insights into the chemical behavior of zinc dialkyldithiophosphate anti-wear additives in their isomeric and decomposed forms through molecular simulation Tribology International. 39: 979-993. DOI: 10.1016/j.triboint.2005.07.041  1
2006 Yang Z, Woo TK, Hermansson K. Adsorption of NO on unreduced and reduced CeO2 surfaces: A plane-wave DFT study Surface Science. 600: 4953-4960. DOI: 10.1016/j.susc.2006.08.018  1
2006 Mosey NJ, Woo TK, Kasrai M, Norton PR, Bancroft GM, Müser MH. Interpretation of experiments on ZDDP anti-wear films through pressure-induced cross-linking Tribology Letters. 24: 105-114. DOI: 10.1007/s11249-006-9040-9  1
2006 Zahariev F, Hooper J, Alavi S, Zhang F, Woo T. New allotrope of single-bonded nitrogen by firstprinciple computational experiments on onedimensional helical chains Proceedings of the 13th International Detonation Symposium, Ids 2006. 1263-1269.  1
2005 Mosey NJ, Woo TK. Formation of zinc phosphate polymers and networks through the insertion of metathiophosphates into zinc dialkyldithiophosphates. Inorganic Chemistry. 44: 7274-6. PMID 16212341 DOI: 10.1021/ic050839l  1
2005 Hu A, Woo TK. Dynamic evolution of Kohn-Sham electron density in the real-time domain with finite basis expansion. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 655-62. PMID 15881581 DOI: 10.1002/cphc.200400381  1
2005 Mosey NJ, Müser MH, Woo TK. Molecular mechanisms for the functionality of lubricant additives. Science (New York, N.Y.). 307: 1612-5. PMID 15761150 DOI: 10.1126/science.1107895  1
2005 Wanapun D, Van Gorp KA, Mosey NJ, Kerr MA, Woo TK. The mechanism of 1,3-dipolar cycloaddition reactions of cyclopropanes and nitrones - A theoretical study Canadian Journal of Chemistry. 83: 1752-1767. DOI: 10.1139/v05-182  1
2005 Zahariev F, Hu A, Hooper J, Zhang F, Woo T. Layered single-bonded nonmolecular phase of nitrogen from first-principles simulation Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/PhysRevB.72.214108  1
2005 Shpakov V, Gotte A, Baudin M, Woo T, Hermansson K. MgO(001) surface phonons from ab initio calculations Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/PhysRevB.72.195427  1
2005 Mosey NJ, Woo TK, Müser MH. Energy dissipation via quantum chemical hysteresis during high-pressure compression: A first-principles molecular dynamics study of phosphates Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/PhysRevB.72.054124  1
2005 Mosey NJ, Müser MH, Woo TK. Molecular mechanisms of anti-wear pad formation and functionality Proceedings of the World Tribology Congress Iii - Wtc 2005 1
2005 Mosey NJ, Woo TK, Müser MH. Rational design of new anti-wear additives for engine lubricants through molecular simulation Acs National Meeting Book of Abstracts. 230.  1
2005 Mosey NJ, Woo TK, Müser MH. Mechanism of wear inhibition by ZDDP lubricant additives: Insights from molecular scale simulations Acs National Meeting Book of Abstracts. 230.  1
2005 Mosey NJ, Müser MH, Woo TK. Molecular mechanisms of anti-wear pad formation and functionality Proceedings of the World Tribology Congress Iii - Wtc 2005 1
2005 Mosey NJ, Woo TK, Müser MH. Rational design of new anti-wear additives for engine lubricants through molecular simulation Acs National Meeting Book of Abstracts. 230.  1
2005 Mosey NJ, Woo TK, Müser MH. Mechanism of wear inhibition by ZDDP lubricant additives - Insights from molecular scale simulations American Chemical Society, Division of Petroleum Chemistry, Preprints. 50: 332-335.  1
2004 Lam S, Shi YJ, Mosey NJ, Woo TK, Lipson RH. Mechanism for the formation of gas-phase protonated alcohol-ether adducts by VUV laser ionization and density-functional calculations. The Journal of Chemical Physics. 121: 10006-14. PMID 15549876 DOI: 10.1063/1.1806421  1
2004 Yang Z, Woo TK, Baudin M, Hermansson K. Atomic and electronic structure of unreduced and reduced CeO2 surfaces: a first-principles study. The Journal of Chemical Physics. 120: 7741-9. PMID 15267687 DOI: 10.1063/1.1688316  1
2004 Magistrato A, Woo TK, Togni A, Rothlisberger U. Enantioselective palladium-catalyzed hydrosilylation of styrene: Detailed reaction mechanism from first-principles and hybrid QM/MM molecular dynamics simulations Organometallics. 23: 3218-3227. DOI: 10.1021/om049969c  1
2004 Mosey NJ, Woo TK. A quantum chemical study of the unimolecular decomposition mechanisms of zinc dialkyldithiophosphate antiwear additives Journal of Physical Chemistry A. 108: 6001-6016. DOI: 10.1021/jp049371i  1
2004 Yang Z, Woo TK, Hermansson K. Strong and weak adsorption of CO on CeO 2 surfaces from first principles calculations Chemical Physics Letters. 396: 384-392. DOI: 10.1016/j.cplett.2004.08.078  1
2003 Romero PE, Piers WE, Decker SA, Chau D, Woo TK, Parvez M. η1 versus η5 bonding modes in Cp*Al(I) adducts of 9-borafluorenes Organometallics. 22: 1266-1274. DOI: 10.1021/om0209935  1
2003 Mosey NJ, Woo TK. Finite temperature structure and dynamics of zinc dialkyldithiophosphate wear inhibitors: A density functional theory and ab initio molecular dynamics study Journal of Physical Chemistry A. 107: 5058-5070. DOI: 10.1021/jp034085c  1
2003 Mosey NJ, Hu A, Woo TK. Ab initio molecular dynamics simulations with a HOMO-LUMO gap biasing potential to accelerate rare reaction events Chemical Physics Letters. 373: 498-505. DOI: 10.1016/S0009-2614(03)00538-4  1
2002 Mosey NJ, Baines KM, Woo TK. Mechanism of the addition of nonenolizable aldehydes and ketones to (Di)metallenes (R(2)X=YR(2), X = Si, Ge Y = C, Si, Ge): a density functional and multiconfigurational perturbation theory study. Journal of the American Chemical Society. 124: 13306-21. PMID 12405860 DOI: 10.1021/ja0269845  1
2002 England DB, Woo TK, Kerr MA. The reactions of 3-alkylindoles with cyclopropanes: An unusual rearrangement leading to 2,3-disubstitution Canadian Journal of Chemistry. 80: 992-998. DOI: 10.1139/v02-125  1
2002 Talarico G, Blok ANJ, Woo TK, Cavallo L. Comparison of ab initio and DFT methods for studying chain propagation and chain termination processes with group 4 polymerization catalysts. 1. The ansa-bis(cyclopentadienyl)zirconium catalyst Organometallics. 21: 4939-4949. DOI: 10.1021/om020315i  1
2002 Woo TK, Margl P, Blöchl PE, 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 Journal of Physical Chemistry A. 106: 1173-1182. DOI: 10.1021/jp0135860  1
2002 Hu A, York DM, Woo TK. Time-dependent density functional theory calculations of molecular static and dynamic polarizabilities, cauchy coefficients and their anisotropies with atomic numerical basis functions Journal of Molecular Structure: Theochem. 591: 255-266. DOI: 10.1016/S0166-1280(02)00246-4  1
2001 Zurek E, Woo TK, Firman TK, Ziegler T. Modeling the dynamic equilibrium between oligomers of (AlOCH3)n in methylaluminoxane (MAO). A theoretical study based on a combined quantum mechanical and statistical mechanical approach. Inorganic Chemistry. 40: 361-70. PMID 11170544 DOI: 10.1021/ic000845b  1
2001 Cook KS, Piers WE, Woo TK, McDonald R. Reactions of bis(pentafluorophenyl)borane with Cp2Ta(=CH2)CH3: Generation and trapping of tantalocene borataalkene complexes Organometallics. 20: 3927-3937. DOI: 10.1021/om010373o  1
2001 Dysard JM, Tilley TD, Woo TK. Silabenzene and disilabenzene complexes of ruthenium Organometallics. 20: 1195-1203. DOI: 10.1021/om000829m  1
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