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

78 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, 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
2019 Naeiji P, Woo TK, Alavi S, Ripmeester JA. Molecular Dynamic Simulations of Clathrate Hydrate Anomalous Preservation: The Effect of Coating Clathrate Hydrate Phases The Journal of Physical Chemistry C. 123: 28715-28725. DOI: 10.1021/Acs.Jpcc.9B07769  0.33
2017 Dureckova H, Woo TK, Udachin KA, Ripmeester JA, Alavi S. The anomalous halogen bonding interactions between chlorine and bromine with water in clathrate hydrates. Faraday Discussions. PMID 28722076 DOI: 10.1039/C7Fd00064B  0.314
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  0.373
2016 Monyoncho EA, Steinmann SN, Michel C, Baranova EA, Woo TK, Sautet P. Ethanol Electro-oxidation on Palladium Revisited Using Polarization Modulation Infrared Reflection Absorption Spectroscopy (PM-IRRAS) and Density Functional Theory (DFT): Why Is It Difficult To Break the C–C Bond? Acs Catalysis. 6: 4894-4906. DOI: 10.1021/Acscatal.6B00289  0.33
2016 Mullangi D, Dhavale V, Shalini S, Nandi S, Collins S, Woo T, 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. DOI: 10.1002/Aenm.201600110  0.302
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  0.342
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  0.623
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  0.317
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  0.327
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  0.661
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  0.301
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  0.387
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  0.321
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  0.308
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  0.349
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  0.604
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  0.626
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  0.405
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  0.595
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. DOI: 10.1021/Ed086P199  0.747
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  0.658
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  0.674
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  0.653
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  0.659
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  0.343
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  0.666
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  0.64
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  0.635
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  0.322
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  0.327
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  0.36
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  0.668
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  0.614
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  0.689
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  0.647
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  0.662
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  0.623
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  0.622
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  0.646
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  0.676
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  0.645
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 0.605
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.  0.604
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.  0.592
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.  0.604
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  0.584
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  0.41
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  0.668
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  0.307
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  0.675
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  0.671
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  0.628
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  0.326
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  0.493
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  0.347
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  0.406
2000 Burckhardt U, Casty GL, Tilley TD, Woo TK, 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. 19: 3830-3841. DOI: 10.1021/Om000455X  0.33
2000 Woo TK, Pioda G, Rothlisberger U, Togni A. Chiral Palladium(II)−Bis(trichlorosilyl) Complexes. Synthesis, Structure, and Combined QM/MM Computational Studies Organometallics. 19: 2144-2152. DOI: 10.1021/Om000130G  0.319
2000 Woo TK, Blöchl PE, Ziegler T. Monomer Capture in Brookhart's Ni(II) Diimine Olefin Polymerization Catalyst:  Static and Dynamic Quantum Mechanics/Molecular Mechanics Study The Journal of Physical Chemistry A. 104: 121-129. DOI: 10.1021/Jp992607B  0.533
2000 Woo T, Blöchl P, Ziegler T. Towards solvation simulations with a combined ab initio molecular dynamics and molecular mechanics approach Journal of Molecular Structure: Theochem. 506: 313-334. DOI: 10.1016/S0166-1280(00)00424-3  0.528
1999 Woo T, Margl P, Deng L, Cavallo L, Ziegler T. Towards more realistic computational modeling of homogenous catalysis by density functional theory: combined QM/MM and ab initio molecular dynamics Catalysis Today. 50: 479-500. DOI: 10.1016/S0920-5861(98)00483-0  0.531
1999 Woo TK, Ziegler T. The influence of electronic and steric factors on chain branching in ethylene polymerization by Brookhart-type Ni(II) diimine catalysts: a combined density functional theory and molecular mechanics study Journal of Organometallic Chemistry. 591: 204-213. DOI: 10.1016/S0022-328X(99)00449-0  0.49
1998 Cavallo L, Woo TK, Ziegler T. A combined QM/MM study of ligand substitution enthalpies in the L2Fe(CO)3, RuCpL2Cl, and RuCp*L2Cl systems Canadian Journal of Chemistry. 76: 1457-1466. DOI: 10.1139/V98-169  0.465
1998 Margl PM, Woo TK, Ziegler T. Potential Catalyst Deactivation Reaction in Homogeneous Ziegler−Natta Polymerization of Olefins:  Formation of an Allyl Intermediate Organometallics. 17: 4997-5002. DOI: 10.1021/Om980424Q  0.514
1998 Margl PM, Woo TK, Blöchl PE, Ziegler T. Evidence for a Stable Ti(IV) Metallocene Dihydrogen Complex from ab Initio Molecular Dynamics Journal of the American Chemical Society. 120: 2174-2175. DOI: 10.1021/Ja973114S  0.496
1998 Woo TK, Cavallo L, Ziegler T. Implementation of the IMOMM methodology for performing combined QM/MM molecular dynamics simulations and frequency calculations Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 100: 307-313. DOI: 10.1007/S002140050391  0.507
1997 Woo TK, Margl PM, Ziegler T, Blöchl PE. Static andab InitioMolecular Dynamics Study of the Titanium(IV)-Constrained Geometry Catalyst (CpSiH2NH)Ti-R+. 2. Chain Termination and Long Chain Branching Organometallics. 16: 3454-3468. DOI: 10.1021/Om970126D  0.48
1997 Woo TK, Margl PM, Blöchl PE, Ziegler T. A Combined Car−Parrinello QM/MM Implementation for ab Initio Molecular Dynamics Simulations of Extended Systems:  Application to Transition Metal Catalysis The Journal of Physical Chemistry B. 101: 7877-7880. DOI: 10.1021/Jp9717296  0.546
1997 Deng L, Woo TK, Cavallo L, Margl PM, Ziegler T. The Role of Bulky Substituents in Brookhart-Type Ni(II) Diimine Catalyzed Olefin Polymerization:  A Combined Density Functional Theory and Molecular Mechanics Study Journal of the American Chemical Society. 119: 6177-6186. DOI: 10.1021/Ja970226A  0.494
1996 Woo TK, Margl PM, Lohrenz JCW, Blöchl PE, Ziegler T. Combined Static and Dynamic Density Functional Study of the Ti(IV) Constrained Geometry Catalyst (CpSiH2NH)TiR+. 1. Resting States and Chain Propagation Journal of the American Chemical Society. 118: 13021-13030. DOI: 10.1021/Ja962525Q  0.533
1995 Fan L, Harrison D, Deng L, Woo TK, 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 Canadian Journal of Chemistry. 73: 989-998. DOI: 10.1139/V95-122  0.531
1995 Fan L, Harrison D, Woo TK, 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. 14: 2018-2026. DOI: 10.1021/Om00004A064  0.443
1995 Lohrenz JCW, Woo TK, Ziegler T. A Density Functional Study on the Origin of the Propagation Barrier in the Homogeneous Ethylene Polymerization with Kaminsky-Type Catalysts Journal of the American Chemical Society. 117: 12793-12800. DOI: 10.1021/Ja00156A017  0.475
1995 Lohrenz JC, Woo TK, Fan L, Ziegler T. A density functional study on the insertion mechanism and chain termination in Kaminsky-type catalysts; comparison of frontside and backside attack Journal of Organometallic Chemistry. 497: 91-104. DOI: 10.1016/0022-328X(95)00110-C  0.501
1994 Woo TK, 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. 13: 2252-2261. DOI: 10.1021/Om00018A019  0.472
1994 Woo TK, Fan L, Ziegler T. Density Functional Study of the Insertion Step in Olefin Polymerization by Metallocene and Constrained-Geometry Catalysts Organometallics. 13: 432-433. DOI: 10.1021/Om00014A012  0.485
1994 Woo TK, Ziegler T. A Simple Representation of Steric Bulk for Ligands by a Modified van der Waals Energy Expression Inorganic Chemistry. 33: 1857-1863. DOI: 10.1021/Ic00087A021  0.442
1993 Woo T, Folga E, Ziegler T. Density functional study of acetylene metathesis catalyzed by high oxidation state molybdenum and tungsten carbyne complexes Organometallics. 12: 1289-1298. DOI: 10.1021/Om00028A052  0.446
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