{"id":483,"date":"2013-09-25T19:57:42","date_gmt":"2013-09-25T19:57:42","guid":{"rendered":"http:\/\/woolab.wordpress.com\/events-list\/"},"modified":"2026-06-03T12:29:49","modified_gmt":"2026-06-03T16:29:49","slug":"publications","status":"publish","type":"page","link":"http:\/\/titan.chem.uottawa.ca\/?page_id=483","title":{"rendered":"Publications"},"content":{"rendered":"<h2 style=\"text-align: center;\">Highlighted Publications<\/h2>\n<ul>\n<li>White, A. et al.\u00a0 &#8220;High structural error rates in MOF databases used in data driven workflows identified via a novel metal oxidation state-based method&#8221;, <em>J. Am. Chem. Soc.<\/em>, <strong>2025<\/strong>, <em>147<\/em>, 17579\u201317583. \u00a0<a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/jacs.5c04914\">link<\/a><\/li>\n<li>Lin, J-B. <em>et al.<\/em> &#8220;A scalable metal-organic framework as a durable physisorbant for carbon dioxide capture&#8221; <em>Science<\/em>, <strong>2021<\/strong>, <em>374<\/em>, 6574. <a href=\"https:\/\/doi.org\/10.1126\/science.abi7281\">link<\/a><\/li>\n<li>Boyd, P.G. et al. \u00a0&#8220;Data driven design and synthesis of metal-organic frameworks for wet flue gas\u00a0CO<sub>2 <\/sub>capture&#8221;, <em>Nature<\/em>,\u00a0 <strong>2019<\/strong>,\u00a0 <em>576<\/em>, 253-256. (Peter Boyd&#8217;s Ph.D. thesis work!) <a href=\"https:\/\/www.nature.com\/articles\/s41586-019-1798-7\">link<\/a><\/li>\n<li>Fernandez, M.; Boyd, P.G.; Daff, T. D.; Zein Aghaji, M.; Woo, T.K. &#8220;Rapid and Accurate Machine Learning Recognition of High Performing Metal Organic Frameworks for CO<sub>2<\/sub> Capture&#8221; <em>Journal of Physical Chemistry Letters<\/em>,\u00a0<span class=\"citation_year\" style=\"font-weight: bold; color: #000000;\">2014<\/span><span style=\"color: #000000;\">,\u00a0<\/span><span class=\"citation_volume\" style=\"font-style: italic; color: #000000;\">5<\/span><span style=\"color: #000000;\">, 3056\u20133060.<\/span><\/li>\n<li>Vaidhyanathan, R.; Iremonger, S.S.; Shimizu, G.K.H.; Boyd, P.; Alavi, S.; Woo, T.K.<strong>\u00a0\u201d<\/strong>Direct observation and quantification of CO<sub>2<\/sub>\u00a0binding within an amine-functionalized nanoporous solid\u201d\u00a0<em>Science<\/em>,\u00a0<strong>2010<\/strong>,\u00a0<em>330<\/em>, 650-653.<\/li>\n<li><span style=\"text-align: justify;\">Mosey, N.J.; M\u00fcser, M.H.; Woo, T.K. \u201cMolecular Mechanism for the Functionality of Lubricant Additives\u201d<\/span><em style=\"text-align: justify;\">Science<\/em><span style=\"text-align: justify;\">,\u00a0<\/span><strong style=\"text-align: justify;\">2005<\/strong><span style=\"text-align: justify;\">,\u00a0<\/span><em style=\"text-align: justify;\">307<\/em><span style=\"text-align: justify;\">, 1612-1615.<\/span><\/li>\n<\/ul>\n<h3 style=\"text-align: center;\"><strong><a href=\"https:\/\/scholar.google.ca\/citations?hl=en&amp;tzom=300&amp;user=6139ixUAAAAJ\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter\" src=\"https:\/\/scholar.google.ca\/intl\/en\/scholar\/images\/1x\/scholar_logo_64dp.png\" alt=\"\" width=\"232\" height=\"30\" \/><\/a><a href=\"https:\/\/scholar.google.ca\/citations?hl=en&amp;tzom=300&amp;user=6139ixUAAAAJ\">Profile<\/a><\/strong><\/h3>\n<h2 style=\"text-align: left;\">Full Publication List<\/h2>\n<p><strong>180<\/strong>. Mouri\u00f1o, B.<sup>\u2020<\/sup>; Burner, J.<sup>\u2020<\/sup>; Woo, T.K.<sup>*<\/sup>; Neaton, J.B.<sup>*<\/sup>; Smit, B.<sup>*<\/sup> &#8220;Fundamental and optical gaps of metal-organic frameworks&#8221;, submitted. (<sup>\u2020<\/sup>contributed equally)<\/p>\n<hr \/>\n<p><strong>179<\/strong>. Burner, J.<sup>\u2020<\/sup>; Marchand, O.<sup>\u2020<\/sup>; Warshawsky, S.; Gibaldi, M.; Woo, T.K.<sup>* <\/sup>&#8220;How well do conventional atomistic simulations predict adsorption binding sites in metal organic frameworks compared to Experiment?&#8221;, <em>Materials Advances<\/em>, <strong>2026<\/strong>,\u00a0<em>7<\/em>, 3518 &#8211; 3523. invited contribution for &#8220;Fundamental Advances in MOFs&#8221; special issue. <a href=\"https:\/\/doi.org\/10.1039\/D6MA00185H\">link<\/a><\/p>\n<p><a href=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2026\/03\/GALPcommTOCgraphic.jpg\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-3355 \" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2026\/03\/GALPcommTOCgraphic.jpg\" alt=\"\" width=\"364\" height=\"179\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2026\/03\/GALPcommTOCgraphic.jpg 899w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2026\/03\/GALPcommTOCgraphic-300x147.jpg 300w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2026\/03\/GALPcommTOCgraphic-768x377.jpg 768w\" sizes=\"auto, (max-width: 364px) 100vw, 364px\" \/><\/a><\/p>\n<hr \/>\n<p><strong>178<\/strong>. Burner, J.; Marchand, O.; Cicciarella, R.; Gibaldi, M.; Woo, T.K.* &#8220;Rapid Prediction of Adsorbate Probability Distributions in Metal-Organic Frameworks using Graph Neural Networks&#8221;, <em>Digital Discovery<\/em>, in press.\u00a0 <a href=\"https:\/\/doi.org\/10.1039\/D6DD00027D\">link<\/a><\/p>\n<p><a href=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2026\/03\/DeepAPDgraphicalTOC.png\"><img loading=\"lazy\" decoding=\"async\" class=\" wp-image-3359 aligncenter\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2026\/03\/DeepAPDgraphicalTOC-300x166.png\" alt=\"\" width=\"358\" height=\"198\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2026\/03\/DeepAPDgraphicalTOC-300x166.png 300w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2026\/03\/DeepAPDgraphicalTOC-1024x566.png 1024w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2026\/03\/DeepAPDgraphicalTOC-768x424.png 768w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2026\/03\/DeepAPDgraphicalTOC.png 1081w\" sizes=\"auto, (max-width: 358px) 100vw, 358px\" \/><\/a><\/p>\n<hr \/>\n<p><strong>177<\/strong>. Luo, J.; Gibaldi, M.; Rostom, S.*; Symonds, R.; Hughes, R.; Woo, T.K.* &#8220;High-throughput Screening of Experimental Metal-organic Frameworks for High Pressure and Moderate Temperature H<sub>2<\/sub> Purification from Syngas&#8221;, <em>ACS Applied Materials &amp; Interfaces, \u00a0<strong>2026<\/strong>, 18, 5146\u20135158<\/em>. <a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acsami.5c19342\">link<\/a><br \/>\n<a href=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/08\/syngasTOC.jpg\"><img loading=\"lazy\" decoding=\"async\" class=\"wp-image-3225 aligncenter\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/08\/syngasTOC.jpg\" alt=\"\" width=\"354\" height=\"193\" \/><\/a><\/p>\n<hr \/>\n<p><strong>176<\/strong>. Mayo,<sup>\u01c2<\/sup> R.A.; O&#8217;Shaughnessy,<sup>\u01c2<\/sup> S.L.; Gibaldi,<sup>\u01c2<\/sup> M.;\u00a0 Luo, J.; Woo, T.K.* &#8220;On the Presence of Equivalent MOF crystal structures in common databases used for machine learning&#8221;, submitted. (<sup>\u01c2<\/sup>contributed equally)<\/p>\n<hr \/>\n<p><strong>175<\/strong>. Gibaldi, M.; Luo, J.; White, A. Mayo, Pereira, C.; Woo, T.K.* &#8220;Generalizable classification of crystal structure error types using graph attention networks&#8221;, <em>Journal of Materials Chemistry A<\/em>, <strong>2025<\/strong>, <em>13<\/em>, 32255 &#8211; 32270. <a href=\"https:\/\/doi.org\/10.1039\/D5TA05426E\">link<\/a>\u00a0 This paper is featured in <a href=\"https:\/\/www.chemistryworld.com\/news\/neural-network-trained-to-classify-crystal-structure-errors-in-mof-and-other-databases\/4022350.article?utm_campaign=cw_shared&amp;utm_medium=email&amp;utm_source=chemistryworld.com\">Chemistry World<\/a>.<\/p>\n<p><a href=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/08\/Errorclassifier_TOC.png\"><img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-3227 aligncenter\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/08\/Errorclassifier_TOC.png\" alt=\"\" width=\"302\" height=\"148\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/08\/Errorclassifier_TOC.png 302w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/08\/Errorclassifier_TOC-300x147.png 300w\" sizes=\"auto, (max-width: 302px) 100vw, 302px\" \/><\/a><\/p>\n<hr \/>\n<p><strong>174<\/strong>. Kwon, O.; Gibaldi, M.;\u00a0 Pai, K.N.; Rajendran, A.*; Woo, T.K.* &#8220;Identification of MOFs that can achieve near practical energy limit of CO<sub>2<\/sub> capture from wet flue gases from a 4-step P\/VSA process: An integrated atomistic and process simulation screening of experimental MOFs&#8221; <em>ACS Central Science<\/em>, <strong><span class=\"cit-year-info\">2025<\/span><\/strong><span class=\"cit-volume\">, <em>11<\/em><\/span><span class=\"cit-issue\">, <\/span><span class=\"cit-pageRange\">1438\u20131451<\/span>.\u00a0 <a href=\"https:\/\/doi.org\/10.1021\/acscentsci.5c00777\">link<\/a><\/p>\n<h2 style=\"text-align: center;\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone wp-image-3122\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/06\/PSA_process_screening_TOC.jpg\" alt=\"\" width=\"341\" height=\"184\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/06\/PSA_process_screening_TOC.jpg 1162w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/06\/PSA_process_screening_TOC-300x162.jpg 300w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/06\/PSA_process_screening_TOC-1024x553.jpg 1024w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/06\/PSA_process_screening_TOC-768x414.jpg 768w\" sizes=\"auto, (max-width: 341px) 100vw, 341px\" \/><\/h2>\n<hr \/>\n<p><strong>173<\/strong>. White, A.; Gibaldi, M.; Burner, J.; Mayo, R.A.;\u00a0 Woo, T.K.* &#8220;High structural error rates in MOF databases used in data driven workflows identified via a novel metal oxidation state-based method&#8221;, <em>Journal of the American Chemical Society<\/em>,\u00a0<strong>2025<\/strong>, <em>147<\/em>, 17579\u201317583.\u00a0\u00a0<a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/jacs.5c04914\">link<\/a><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-2842 \" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/04\/MOSAECTOC.png\" alt=\"\" width=\"348\" height=\"186\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/04\/MOSAECTOC.png 708w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/04\/MOSAECTOC-300x161.png 300w\" sizes=\"auto, (max-width: 348px) 100vw, 348px\" \/><\/p>\n<hr \/>\n<p><strong>172<\/strong>. Gibaldi, M.; Kapeliukha, A.; White, A.; Luo, J.; Mayo, R.A.; Burner, J.; Woo, T.K.\u00a0 &#8220;MOSAEC-DB: A comprehensive database of experimental metal-organic frameworks with verified chemical accuracy suitable for molecular simulations&#8221;, <em>Chemical Science<\/em>, <strong>2025<\/strong>, <em>16<\/em>, 4085-4100.\u00a0 <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2025\/sc\/d4sc07438f\">link<\/a><\/p>\n<p style=\"text-align: center;\">Part of the journal\u2019s most popular porous materials <a href=\"https:\/\/pubs.rsc.org\/en\/journals\/articlecollectionlanding?sercode=sc&amp;themeid=fecbdf74-e2bb-48bf-8b80-8c959ab111ad\">collection<\/a>.<\/p>\n<p><img decoding=\"async\" class=\"aligncenter\" src=\"https:\/\/pubs.rsc.org\/en\/Image\/Get?imageInfo.ImageType=GA&amp;imageInfo.ImageIdentifier.ManuscriptID=D4SC07438F&amp;imageInfo.ImageIdentifier.Year=2025\" alt=\"Graphical abstract: MOSAEC-DB: a comprehensive database of experimental metal\u2013organic frameworks with verified chemical accuracy suitable for molecular simulations\" \/><\/p>\n<hr \/>\n<p><strong>171.<\/strong> Gibaldi<sup>\u2020<\/sup>, M.;\u00a0 Kapeliukha<sup>\u2020<\/sup>, A.; White, A.; Woo, T.K.* &#8220;Incorporation of ligand charge and metal oxidation state considerations into the computational solvent removal and activation of experimental crystal structures preceding molecular simulation&#8221;, <em>Journal of Chemical Information and Modeling<\/em>, <strong>2025<\/strong>\u00a0<em>65<\/em>, 275-287\u00a0 (<sup>\u2020<\/sup>contributed equally)\u00a0 <a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.4c01897\">DOI: 10.1021\/acs.jcim.4c01897<\/a>. \u00a0 \u00a0<a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.4c01897\">link<\/a><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter\" src=\"https:\/\/pubs.acs.org\/cms\/10.1021\/acs.jcim.4c01897\/asset\/images\/medium\/ci4c01897_0010.gif\" width=\"285\" height=\"157\" \/><\/p>\n<hr \/>\n<p><strong>170.\u00a0 <\/strong>Kapeliukha, A.; Gibaldi, M.; White, A.; Woo, T.K. \u201cPROCESSING IN SILICO CHEMICAL COMPOUNDS\u201d International Patent Application PCT\/IB2024\/000468<\/p>\n<p><strong>169.\u00a0 <\/strong>White, A.; Gibaldi, M.; Woo, T.K. \u201cASSIGNING METAL OXIDATION STATES\u201d International Patent Application PCT\/IB2024\/000468<\/p>\n<hr \/>\n<p><strong>168<\/strong>. Luo, J.; Said, O.B.; Xie, P.; Gibaldi, M.; Burner, J.; Pereira, C.; Woo, T.K.* &#8220;MEPO-ML: a robust graph attention network model for rapid generation of partial atomic charges in metal-organic frameworks&#8221;,\u00a0<em>npj Computational Materials<\/em> <strong>2024<\/strong>, 10, 224. <a href=\"https:\/\/doi.org\/10.1038\/s41524-024-01413-4\">DOI: 10.1038\/s41524-024-01413-4<\/a><\/p>\n<p><a href=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/05\/MEPO-ML.jpg\"><img loading=\"lazy\" decoding=\"async\" class=\"wp-image-3072 aligncenter\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/05\/MEPO-ML.jpg\" alt=\"\" width=\"508\" height=\"175\" \/><\/a><\/p>\n<hr \/>\n<p><strong>167<\/strong>. Rajendran, A.; Shimizu, G.K.H.; Woo, T.K. &#8216;The Challenge of Water Competition in Physical Adsorption of CO<sub>2<\/sub> by Porous Solids for Carbon Capture Applications \u2013 A Short Perspective&#8217; <em>Advanced Materials<\/em> <strong>2024<\/strong>, <em>36<\/em>, 2301730. <a href=\"https:\/\/doi.org\/10.1002\/adma.202301730\">DOI: 10.1002\/adma.202301730<\/a><\/p>\n<p>&nbsp;<\/p>\n<hr \/>\n<p><strong>166.<\/strong> Chiu, N.C.; Compton, D.; Gladysiak, A.; Simrod, S.; Khivantsev, K.; Woo, T.K.; Stadie, N.P.; Stylianou, K.C.<strong> \u00a0\u201c<\/strong>Hydrogen Adsorption in Ultramicroporous Metal\u2212Organic Frameworks Featuring Silent Open Metal Sites\u201d<em> ACS Applied Materials &amp; Interfaces<\/em>, <strong><span class=\"cit-year-info\">2023<\/span><\/strong><span class=\"cit-volume\">, <em>15<\/em><\/span><span class=\"cit-issue\">, <\/span><span class=\"cit-pageRange\">52788\u201352794<\/span>. <a href=\"https:\/\/doi.org\/10.1021\/acsami.3c12139\">DOI: 10.1021\/acsami.3c12139<\/a><br \/>\n<img loading=\"lazy\" decoding=\"async\" class=\"aligncenter\" src=\"https:\/\/pubs.acs.org\/cms\/10.1021\/acsami.3c12139\/asset\/images\/medium\/am3c12139_0006.gif\" alt=\"Abstract Image\" width=\"398\" height=\"229\" \/><\/p>\n<hr \/>\n<p><strong>165<\/strong>. <span data-contrast=\"auto\">Burner, J.; Luo, J.; White, A.; Mirmiran, A,; Kwon, O.; Boyd, P.G.; Maley, S.; Gibaldi, M.; Simrod, S.;\u00a0 Ogden, V.; Woo, T.K.* &#8220;<\/span><span data-contrast=\"auto\">ARC-MOF: A Diverse Database of Metal-Organic Frameworks with DFT-Derived Partial Atomic Charges and Descriptors for Machine Learning<\/span><span data-ccp-props=\"{&quot;201341983&quot;:0,&quot;335551550&quot;:2,&quot;335551620&quot;:2,&quot;335559739&quot;:160,&quot;335559740&quot;:360}\">&#8220;, <em>Chemistry of Materials<\/em>, <span class=\"NormalTextRun SCXW77616951 BCX9\"><strong>2023<\/strong>, <em>35<\/em>, <\/span><\/span><span class=\"cit-pageRange\">900\u2013916.\u00a0 DOI: <a title=\"DOI URL\" href=\"https:\/\/doi.org\/10.1021\/acs.chemmater.2c02485\">10.1021\/acs.chemmater.2c02485<\/a><\/span><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter\" src=\"https:\/\/pubs.acs.org\/cms\/10.1021\/acs.chemmater.2c02485\/asset\/images\/medium\/cm2c02485_0008.gif\" alt=\"Abstract Image\" width=\"392\" height=\"213\" \/><\/p>\n<hr \/>\n<p><strong>164. <\/strong>Naeji, P.; Woo, T. K.;\u00a0 Ohmura, R.; Alavi, S. &#8220;Molecular dynamics simulations of interfacial structure, dynamics, and interfacial tension of tetrabutylammonium bromide aqueous solution in the presence of methane and carbon dioxide&#8221;, <em>Journal of Chemical Physics<\/em>, <span class=\"NormalTextRun SCXW77616951 BCX9\"><strong>2022<\/strong>, <em>157<\/em>, 154702. <a href=\"https:\/\/doi.org\/10.1063\/5.0106707\">DOI: 10.1063\/5.0106707<\/a><\/span>.<\/p>\n<hr \/>\n<p><strong>163<\/strong>. <span class=\"NormalTextRun SCXW163846865 BCX9\">Gibaldi, M.; <\/span><span class=\"NormalTextRun SCXW163846865 BCX9\">Kwon, O.; White, A.; <\/span><span class=\"NormalTextRun SCXW163846865 BCX9\">Burner, J.; <\/span><span class=\"NormalTextRun SCXW163846865 BCX9\">Woo, T.K.* <\/span>&#8220;<span class=\"NormalTextRun SCXW77616951 BCX9\">The <\/span><span class=\"NormalTextRun SCXW77616951 BCX9\">HEALED<\/span><span class=\"NormalTextRun SCXW77616951 BCX9\"> SBU<\/span> <span class=\"NormalTextRun SCXW77616951 BCX9\">l<\/span><span class=\"NormalTextRun SCXW77616951 BCX9\">ibrary of <\/span><span class=\"NormalTextRun SCXW77616951 BCX9\">chemically<\/span> <span class=\"NormalTextRun SCXW77616951 BCX9\">realistic<\/span> <span class=\"NormalTextRun SCXW77616951 BCX9\">building blocks<\/span><span class=\"NormalTextRun SCXW77616951 BCX9\"> for construction of hypothetical metal<\/span><span class=\"NormalTextRun SCXW77616951 BCX9\">&#8211;<\/span><span class=\"NormalTextRun SCXW77616951 BCX9\">organic frameworks&#8221;, <em>ACS Applied Materials and Interfaces,<\/em> <strong>2022<\/strong><span class=\"cit-volume\">, <em>14<\/em><\/span><span class=\"cit-pageRange\">, 43372\u201343386<\/span>. DOI: <a title=\"DOI URL\" href=\"https:\/\/doi.org\/10.1021\/acsami.2c13100\">10.1021\/acsami.2c13100<\/a><br \/>\n<img loading=\"lazy\" decoding=\"async\" class=\"aligncenter\" src=\"https:\/\/pubs.acs.org\/cms\/10.1021\/acsami.2c13100\/asset\/images\/medium\/am2c13100_0008.gif\" alt=\"Abstract Image\" width=\"382\" height=\"265\" \/><\/span><\/p>\n<hr \/>\n<p><strong>162.<\/strong>\u00a0 Lin, J-B.; Nguyen, T.T.T.; Vaidhyanathan, R. Burner, J.; Taylor, J.M.; Durekova, H.; Akhtar, F.; Mah, R.K.; Ghaffari-Nik, M.; Marx, S.; Fylstra, N.; Iremonger, S.S.; Dawson, K.W.; Sarkar, P.; Hovington, P.* Rajendran, A.*; Woo, T.K.*, Shimizu, G.H.K.* &#8220;A scalable metal-organic framework as a durable physisorbant for Carbon Dioxide Capture&#8221; <em>Science<\/em>, <strong>2021<\/strong>,\u00a0<em>374<\/em>, 6574. <a href=\"https:\/\/doi.org\/10.1126\/science.abi7281\">DOI: 10.1126\/science.abi7281<\/a><\/p>\n<p><strong>161<\/strong>. Yao, Z; Sanchez-Lengeling, B.; Bobbitt, S.; Bucior, B.J.; Kumar, Sai Govind Hari ; Collins, S.P.;\u00a0 Burns, T.; Woo, T.K.; Farha, O.; Snurr, R.Q.*;\u00a0 Aspuru-Guzik, A.* &#8220;Inverse Design of Nanoporous Crystalline Reticular Materials with Deep Generative Models&#8221;, <em>Nature Machine Intelligence<\/em>, <strong>2021<\/strong>, <em>3<\/em>, 76-86.\u00a0 <a href=\"https:\/\/doi.org\/10.1038\/s42256-020-00271-1\">DOI: <\/a><a href=\"https:\/\/doi.org\/10.1038\/s42256-020-00271-1\" data-track=\"click\" data-track-action=\"view doi\" data-track-label=\"link\">10.1038\/s42256-020-00271-1<\/a>.<\/p>\n<hr \/>\n<p><strong>160<\/strong>. Burner, J.; Schwiedrzik, L.; Krykunov, M. ; Luo, J.; Boyd, P.G.; Woo, T.K.* &#8220;High-Performing Deep Learning\u00a0Regression\u00a0Models for Predicting Low-Pressure CO<sub>2<\/sub> Adsorption Properties of Metal-Organic Frameworks&#8221;, <em>Journal of Physical Chemistry C<\/em>, <em>\u00a0<\/em><strong>2020<\/strong><em>, <span class=\"cit-volume\">124<\/span><span class=\"cit-issue\">, <\/span><\/em><span class=\"cit-pageRange\">27996<\/span><em><span class=\"cit-pageRange\">.\u00a0 \u00a0<a href=\"https:\/\/doi.org\/10.1021\/acs.jpcc.0c06334\">link<\/a><\/span><\/em> (Jake&#8217;s undergraduate thesis &#8211; for Virtual Special Issue on Machine Learning in Physical Chemistry)<br \/>\n<img loading=\"lazy\" decoding=\"async\" class=\"aligncenter\" src=\"https:\/\/pubs.acs.org\/cms\/10.1021\/acs.jpcc.0c06334\/asset\/images\/medium\/jp0c06334_0006.gif\" alt=\"Abstract Image\" width=\"344\" height=\"208\" \/><\/p>\n<hr \/>\n<p><strong>159<\/strong>. Chakraborty, D.;\u00a0Nandi, S.; Maity, R.; Motkuri, R.; Han, K.S.; Collins, S.; Humble, P.; Hayes, J.C.; Woo, T.K.*; Vaidhyanathan, R.*; Thallapally, P.K.*&#8221;An Ultra\u2010Microporous Metal\u2013Organic Framework with Exceptional Xe Capacity&#8221;, <em>Chemistry: A European Journal<\/em>,\u00a0 <strong>2020<\/strong>, <em>26<\/em>, 1-6 (DOI: <a href=\"https:\/\/doi.org\/10.1002\/chem.202002331\">10.1002\/chem.202002331<\/a>)<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter\" src=\"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/cms\/asset\/0c00e971-010a-4c0a-aa42-4ddd980a2253\/chem202002331-toc-0001-m.png\" alt=\"Description unavailable\" width=\"225\" height=\"227\" \/><\/p>\n<div class=\"gs_scl\">\n<div class=\"gsc_vcd_value\">\n<hr \/>\n<p><strong>158<\/strong>. Naeiji, P.; Woo, T.K.; Alavi, S.; Ohmura, R. &#8220;Molecular dynamics simulations of interfacial properties of the CO<sub>2<\/sub>\u2013water and CO<sub>2<\/sub>\u2013CH<sub>4<\/sub>\u2013water systems&#8221; <em>The Journal of Chemical Physics<\/em> , <strong>2020<\/strong>, 153, 044701.<\/p>\n<\/div>\n<\/div>\n<p><strong>157.<\/strong>\u00a0\u00a0Burns, T.<sup>\u2021<\/sup>; Pai, K.N.<sup>\u2021<\/sup>; Subraveti,\u00a0S.G.; Collins, S.P.;\u00a0\u00a0Krykunov,\u00a0 M.; Rajendran, A.<sup>*;\u00a0<\/sup>Woo, T.K.* &#8220;<span class=\"hlFld-Title\">Prediction of MOF Performance in Vacuum Swing Adsorption Systems for Postcombustion CO<sub>2<\/sub> Capture Based on Integrated Molecular Simulations, Process Optimizations, and Machine Learning Models&#8221;, <span class=\"cit-title\"><i>Environmental Science and Technology <\/i><\/span><strong><span class=\"cit-year-info\">2020<\/span><\/strong><span class=\"cit-volume\">, <em>54<\/em><\/span><span class=\"cit-issue\">, <\/span><span class=\"cit-pageRange\">4536\u20134544.<\/span><\/span>\u00a0[<sup>\u2021<\/sup>contributed equally to manuscript] <a href=\"https:\/\/doi.org\/10.1021\/acs.est.9b07407\">DOI: 10.1021\/acs.est.9b07407<\/a><\/p>\n<p><strong>156<\/strong>.\u00a0 Boyd, P.G.<sup>\u2021<\/sup>;\u00a0Chidambaram, A.<sup>\u2021<\/sup>,Garc\u00eda-D\u00edez, E.<sup>\u2021<\/sup>; Ireland,\u00a0 C.P.; Daff, T.D.; Bounds, R.; G\u0142adysiak, A.; Schouwink, P.;\u00a0 Moosavi, S.M.; Maroto-Valer, M.M.; Reimer, J. A; Navarro, J.A.R; Woo, T.K.*, Garcia, S*; Stylianou, K.C.*; Smit, B.* &#8220;Data driven design and synthesis of metal-organic frameworks for wet flue gas CO2 capture&#8221;, <em>Nature<\/em>,\u00a0 <strong>2019<\/strong>,\u00a0 <em>576<\/em>, 253-156. [<sup>\u2021<\/sup>contributed equally to manuscript]\u00a0 <strong>Peter Boyd&#8217;s Ph.D. thesis work!\u00a0 <\/strong><a href=\"https:\/\/www.nature.com\/articles\/s41586-019-1798-7\">doi: 10.1038\/s41586-019-1798-7<\/a><\/p>\n<p><strong>155<\/strong>. Dureckova, H.; Krykunov, M.; Zein Aghaji, M.; Woo, T.K. &#8220;Robust Machine Learning Models for Recognizing Metal Organic Frameworks (MOFs) with High CO<sub>2<\/sub> Working Capacity and CO<sub>2<\/sub>\/H<sub>2<\/sub> Selectivity for Pre-combustion Carbon Capture&#8221; <em>Journal of Physical Chemistry C<\/em>, <strong><span class=\"cit-year-info\">2019<\/span><\/strong><span class=\"cit-volume\">, <em>123<\/em><\/span><span class=\"cit-issue\">, <\/span><span class=\"cit-pageRange\">4133\u20134139<\/span>.\u00a0 <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.8b10644\"><strong>DOI:\u00a0<\/strong>10.1021\/acs.jpcc.8b10644<\/a><\/p>\n<p><strong>154<\/strong>.\u00a0 Naeiji, P.; Woo, T.K.; Alavi, S.<sup>*<\/sup> Varaminian, F.; Ohmura, R.* &#8220;Interfacial Properties of Hydrocarbon\/Water Systems Predicted by Molecular Dynamic Simulations&#8221;, <em>Journal of Chemical Physics<\/em>, <strong>2019<\/strong>, <em>150<\/em>, 114703.<\/p>\n<hr \/>\n<p><strong>153.<\/strong> Collins, S.P.; Perim, E.; Daff, T.D.; Skaf, M.; Galvao, D.; Woo, T.K.&#8221;Idealized Carbon-Based Materials Exhibiting Record Deliverable Capacities for Vehicular Methane Storage&#8221; <em>Journal of Physical Chemistry C<\/em>, \u00a0<strong><span class=\"cit-year-info\">2019<\/span><\/strong><span class=\"cit-volume\">, <em>123<\/em><\/span><span class=\"cit-issue\">,<\/span><span class=\"cit-pageRange\">\u00a01050\u20131058<\/span>.\u00a0 \u00a0<a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jpcc.8b09447\"><strong>DOI:\u00a0<\/strong>10.1021\/acs.jpcc.8b09447<\/a><\/p>\n<p><a href=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/2016carbontocgraphic.jpg\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-1672\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/2016carbontocgraphic.jpg\" alt=\"2016carbontocgraphic\" width=\"230\" height=\"122\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/2016carbontocgraphic.jpg 1024w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/2016carbontocgraphic-300x159.jpg 300w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/2016carbontocgraphic-768x407.jpg 768w\" sizes=\"auto, (max-width: 230px) 100vw, 230px\" \/><\/a><\/p>\n<hr \/>\n<p><strong>152<\/strong>. Brunet, G. Robeyns, K.; Huynh,\u00a0R.P.S.; Lin, J-B; Collins, S.P.; Facey, G.A.; Shimizu, G.K.H.;\u00a0Woo, T.K.;\u00a0Murugesu, M.* &#8220;Design Strategy for the Controlled Generation of Cationic Frameworks and Ensuing Anion-Exchange Properties&#8221; <em>ACS Applied Materials and Interfaces, <\/em><strong><span class=\"cit-year-info\">2019<\/span><\/strong><em><span class=\"cit-volume\">, 11<\/span><span class=\"cit-issue\">,<\/span><\/em> <span class=\"cit-pageRange\">3181\u20133188<\/span><em><span class=\"cit-pageRange\">.<\/span><\/em> <a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acsami.8b15946\"><strong>DOI:\u00a0<\/strong>10.1021\/acsami.8b15946<\/a>.<\/p>\n<hr \/>\n<p><strong>151<\/strong>. Kivi, C.E.; Gelfand, B.S.; Dureckova, H.; Ma, C.; Shimizu, G.K.H.; Woo, T.K.*; Song, D.*\u00a0 &#8220;3D Porous Metal\u2013Organic Framework for Selective Adsorption of Methane over Dinitrogen under Ambient Pressure&#8221;, <em>Chemical Communications<\/em>, <strong>2018<\/strong>, <em>54<\/em>, 14104-14107. <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2018\/cc\/c8cc07756h\">DOI 10.1039\/C8CC07756H<\/a><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-1892 size-medium\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2018\/12\/charlie-300x120.jpg\" alt=\"\" width=\"300\" height=\"120\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2018\/12\/charlie-300x120.jpg 300w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2018\/12\/charlie.jpg 555w\" sizes=\"auto, (max-width: 300px) 100vw, 300px\" \/><\/p>\n<hr \/>\n<p><strong>150. <\/strong>Krykunov,\u00a0 M.; Woo, T.K. <b>&#8220;<\/b>Bond type restricted property weighted radial distribution functions for accurate machine learning prediction of atomization energies&#8221;, <em>Journal of Chemical Theory and Computation<\/em>,\u00a0<strong><span class=\"citation_year\">2018<\/span><\/strong>,\u00a0<em><span class=\"citation_volume\">14<\/span><\/em>, 5229\u20135237.\u00a0\u00a0<a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jctc.8b00788\">DOI 10.1021\/acs.jctc.8b00788<\/a>.<img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-1884 size-medium\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2018\/12\/ct-2018-007888_0005-300x226.gif\" alt=\"\" width=\"300\" height=\"226\" \/><\/p>\n<hr \/>\n<p><strong>149.<\/strong>\u00a0 Stylianou, K.C., Smit, B., Chidambaram, A. Boyd, P.G., Woo, T.K. &#8220;Selective adsorption of carbon dioxide by a metal-organic framework&#8221; European Patent Application EP18168544<\/p>\n<hr \/>\n<p><strong>148<\/strong>.\u00a0Monyoncho, E.A.; Zamlynny, V.; Woo, T.K.; Baranova, E.* &#8220;Utility of Polarization Modulation Infrared Reflection Absorption Spectroscopy (PM-IRRAS) in Surface and In-situ Studies: New Data Processing and Presentation Approach&#8221;\u00a0<i>\u00a0Analyst<\/i>, <strong>2018<\/strong>,\u00a0<em><strong>143<\/strong><\/em>, 2563-2573.\u00a0 <a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2018\/an\/c8an00572a#!divAbstract\"><strong>DOI<\/strong>:\u00a010.1039\/<\/a><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-1886 size-medium\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2018\/12\/Monyocho-300x192.jpg\" alt=\"\" width=\"300\" height=\"192\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2018\/12\/Monyocho-300x192.jpg 300w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2018\/12\/Monyocho.jpg 486w\" sizes=\"auto, (max-width: 300px) 100vw, 300px\" \/><\/p>\n<hr \/>\n<p><strong>147<\/strong>.\u00a0Gelfand, B.; Huynh, R.; Collins, S.P.; Woo, T.K.*; Shimizu, G.H.* &#8220;Computational and Experimental Assessment of CO2 Uptake in Phosphonate Monoester Metal-Organic Frameworks&#8221; <em>Chemistry of Materials<\/em>, 2017,\u00a0<em><span class=\"cit-volume\">29<\/span><\/em><span class=\"cit-sperator\">,<\/span><span class=\"cit-sperator\">\u00a0<\/span><span class=\"cit-pages\">10469-10477<\/span>.\u00a0\u00a0<strong>DOI:\u00a0<\/strong><a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.chemmater.7b04108\">10.1021\/acs.chemmater.7b04108<\/a><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-1882 size-medium\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2018\/12\/Capture-300x96.jpg\" alt=\"\" width=\"300\" height=\"96\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2018\/12\/Capture-300x96.jpg 300w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2018\/12\/Capture-768x247.jpg 768w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2018\/12\/Capture.jpg 947w\" sizes=\"auto, (max-width: 300px) 100vw, 300px\" \/><\/p>\n<hr \/>\n<p><strong>146<\/strong>. Collins, S.P.; Woo, T.K.* &#8220;Split-Charge Equilibration Parameters for Generating Rapid Partial Atomic Charge in Metal-Organic Frameworks and Porous Polymer Networks for High-Throughput Screening&#8221;, <em>Journal of Physical Chemistry C<\/em>,\u00a0<span class=\"fontstyle0\"><strong>2017<\/strong>, <em>121<\/em>, 903<\/span><span class=\"fontstyle2\">&#8211;<\/span><span class=\"fontstyle0\">910.<\/span>\u00a0<a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpcc.6b10804\">DOI:\u00a010.1021\/acs.jpcc.6b10804<\/a><br \/>\n<img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-1669 size-medium\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/SQETOCgraphic-300x177.jpg\" alt=\"sqetocgraphic\" width=\"300\" height=\"177\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/SQETOCgraphic-300x177.jpg 300w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/SQETOCgraphic-768x453.jpg 768w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/SQETOCgraphic.jpg 896w\" sizes=\"auto, (max-width: 300px) 100vw, 300px\" \/><\/p>\n<hr \/>\n<p><strong>145<\/strong>.\u00a0Krykunov, M.; Demone, C.; Lo, J. W.-H.; Woo, T.K.* &#8220;A New Split Charge Equilibration Model and REPEAT Electrostatic Potential Fitted Charges for Periodic Frameworks with a Net Charge&#8221;, <em>Journal of Chemical Theory and Computation<\/em>, <strong><span class=\"citation_year\">2017<\/span><\/strong>, <em><span class=\"citation_volume\">13,\u00a0<\/span><\/em>2858\u20132869<i>.\u00a0\u00a0<a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jctc.6b00998\"><strong>DOI:<\/strong>10.1021\/acs.jctc.6b00998<\/a><\/i><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-1709\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/ct-2016-00998d_0006.gif\" alt=\"\" width=\"312\" height=\"131\" \/><\/p>\n<hr \/>\n<p><strong>144<\/strong>.\u00a0Nandi, S.<sup>\u2021<\/sup>; Collins, S.P.<sup>\u2021<\/sup>;Chakraborty, D.;\u00a0Banerjee, D.; Thallapally, P.K.*;Woo,<span style=\"font-size: 10px;\">\u00a0<\/span>T.K.*; Vaidhyanathan, R.* &#8220;Ultra-low parasitic energy for post-combustion CO<sub>2<\/sub> capture realized in a nickel isonicotinate MOF with excellent moisture stability&#8221;, <em>Journal of the American Chemical Society<\/em>, <strong><span class=\"citation_year\">2017<\/span><\/strong>, <em><span class=\"citation_volume\">139<\/span><\/em>, 1734\u20131737.\u00a0 (<sup>\u2021<\/sup>contributed equally to manuscript ) \u00a0<a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jacs.6b10455\"><strong>DOI: <\/strong>10.1021\/jacs.6b10455<\/a><\/p>\n<p><a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jacs.6b10455\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-1705\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/ja-2016-104555_0005.gif\" alt=\"\" width=\"345\" height=\"191\" \/><\/a><\/p>\n<hr \/>\n<p><strong>143.<\/strong>\u00a0 Brunet, G.;\u00a0Damir A. Safin, D.A.;\u00a0Zein\u00a0Aghaji, M.;\u00a0Korobkov,\u00a0I.; Woo, T.K.*;\u00a0Murugesu, M.* &#8220;The stepwise crystallographic visualization of dynamic guest binding in a nanoporous framework&#8221;,<em> Chemical Science<\/em>, <strong>2017<\/strong>, <em>8<\/em>, 3171-3177 .\u00a0<a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2017\/sc\/c7sc00267j#!divAbstract\"><strong>DOI: <\/strong>10.1039\/C7SC00267J<\/a><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-1888 size-medium\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2018\/12\/gabe-300x95.jpg\" alt=\"\" width=\"300\" height=\"95\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2018\/12\/gabe-300x95.jpg 300w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2018\/12\/gabe.jpg 613w\" sizes=\"auto, (max-width: 300px) 100vw, 300px\" \/><\/p>\n<hr \/>\n<p><strong>142<\/strong>.\u00a0Monyoncho,\u00a0E.A.;\u00a0Steinmann, S.N.;\u00a0Michel, C.;\u00a0Baranova,\u00a0E.A.<sup>*<\/sup>\u00a0; Woo, T.K.;\u00a0Sautet, P.* &#8220;Ethanol Electrooxidation on Palladium Revisited using PM-IRRAS and DFT: Why is it difficult to break the C \u2013 C bond?&#8221;\u00a0<em>ACS Catalysis<\/em>, <strong>2016<\/strong>, <em>6<\/em>,\u00a0<cite style=\"display: inline !important;\">4894\u20134906. <a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acscatal.6b00289\">DOI: 10.1021\/acscatal.6b00289<\/a><\/cite><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-1896\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2018\/12\/cs-2016-002896_0009.gif\" alt=\"\" width=\"367\" height=\"140\" \/><\/p>\n<hr \/>\n<p><strong>141.<\/strong>\u00a0Collins, S.P.;\u00a0Daff, T.D.;\u00a0Piotrkowski, S.S.; Woo, T.K.* &#8220;Materials Design by Evolutionary Optimization of Functional Groups in Metal-Organic Frameworks&#8221;, <em>Science Advances<\/em>, <strong>2016<\/strong>, <em>2<\/em>, e1600954 (Invited Article for special &#8220;Materials by Design&#8221; issue) <a href=\"http:\/\/advances.sciencemag.org\/content\/2\/11\/e1600954\">DOI: 10.1126\/sciadv.1600954<\/a>.\u00a0\u00a0<a style=\"background-color: #ffffff;\" href=\"http:\/\/advances.sciencemag.org\/content\/2\/11\/e1600954.full.pdf\">get\u00a0article<\/a><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-1658\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/Picture2.jpg\" alt=\"picture2\" width=\"252\" height=\"178\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/Picture2.jpg 1024w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/Picture2-300x212.jpg 300w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/Picture2-768x542.jpg 768w\" sizes=\"auto, (max-width: 252px) 100vw, 252px\" \/><\/p>\n<hr \/>\n<p class=\"aligncenter\"><strong>140<\/strong>. Briard, J.G.<sup>\u2021<\/sup>; Fernandez, M.<sup>\u2021<\/sup>; De Luna, P.; Ben, R.N.*;Woo, T.K.* &#8220;QSAR Accelerated Discovery of Potent Ice Recrystallization Inhibitors&#8221;,<em>\u00a0Nature Scientific Reports<\/em>, <strong>2016<\/strong>,\u00a0<em>6<\/em>,\u00a026403,\u00a0<span style=\"color: #000000;\"><a href=\"http:\/\/www.nature.com\/articles\/srep26403\"><strong>DOI<\/strong>: 10.1038\/srep26403<\/a> \u00a0 \u00a0(\u2021 contributed equally)<br \/>\n<\/span><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-1667\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/srep26403-f6.jpg\" alt=\"srep26403-f6\" width=\"230\" height=\"179\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/srep26403-f6.jpg 925w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/srep26403-f6-300x233.jpg 300w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/srep26403-f6-768x597.jpg 768w\" sizes=\"auto, (max-width: 230px) 100vw, 230px\" \/><\/p>\n<hr \/>\n<p><strong>139<\/strong>.\u00a0<span style=\"color: #000000;\">Bulsink, P.; Al-Ghamdi, A.; \u00a0Joshi, P.; Korobkov, I.; Woo, T.K.* and Richeson, D.* &#8220;<\/span>Capturing Re(I) in an Neutral N,N,N Pincer Scaffold and Resulting Enhanced Absorption of Visible Light&#8221; <em>Dalton Transactions<\/em>, <strong>2016<\/strong>,<em>45<\/em>, 8885-8896,\u00a0<a href=\"http:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2016\/dt\/c6dt00661b#!divAbstract\"><strong style=\"color: #000000;\">DOI:\u00a0<\/strong><span style=\"color: #000000;\">10.1039\/C6DT00661B<\/span><\/a><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-1448\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/GA.gif\" alt=\"GA\" width=\"241\" height=\"163\" \/><\/p>\n<hr \/>\n<p><strong style=\"color: #222222;\">138. <\/strong>\u00a0Zein Aghaji,\u00a0M.<sup>\u2021<\/sup>;\u00a0Fernandez,\u00a0M.<sup>\u2021<\/sup>;\u00a0Boyd,\u00a0P.G.;\u00a0Daff,\u00a0T.D.;\u00a0Woo, T.K.* &#8220;Quantitative Structure-Property Relationship Models for Recognizing Metal Organic Frameworks (MOFs) with High CO<sub>2<\/sub> working Capacity and CO<sub>2<\/sub>\/CH<sub>4<\/sub> Selectivity for Methane Purification&#8221; <em>European Journal of Inorganic Chemistry<\/em>, <strong>2016<\/strong>, <em>27<\/em>,\u00a04505\u20134511 <a href=\"http:\/\/dx.doi.org\/10.1002\/ejic.201600365\">DOI:\/10.1002\/ejic.201600365<\/a>\u00a0 <sup>\u2021<\/sup>contributed equally (invited article for MOF special issue)<a href=\"http:\/\/dx.doi.org\/10.1002\/ejic.201600365\">\u00a0<\/a><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-1445\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/Capture-300x289.png\" alt=\"Capture\" width=\"194\" height=\"187\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/Capture-300x289.png 300w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/Capture.png 353w\" sizes=\"auto, (max-width: 194px) 100vw, 194px\" \/><\/p>\n<hr \/>\n<p><span style=\"color: #222222;\"><strong>137<\/strong>. Mullangi, D.; Dhavale, V.;\u00a0Shalini, S.; Nandi, S.; Collins, S.P.; Woo, T.K.*; Kurungot, S.; Vaidhyanathan, R.*; &#8220;Low overpotential electrocatalytic water splitting with noble metal-free nanoparticles supported in a sp3 N-rich flexible COF&#8221;\u00a0Advanced Energy Materials,\u00a0<strong>2016<\/strong>,\u00a0<em>6<\/em>,\u00a0<\/span><span class=\"ff2 ws1\"><span class=\"ws2\"><span class=\"current-selection\">1600110. \u00a0<\/span><\/span><\/span><span style=\"color: #222222;\"><a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/aenm.201600110\"><strong>doi<\/strong>:10.1002\/aenm.201600110<\/a> \u00a0<\/span><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-1890 size-medium\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2018\/12\/aenm201600110-fig-0006-m-300x178.png\" alt=\"\" width=\"300\" height=\"178\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2018\/12\/aenm201600110-fig-0006-m-300x178.png 300w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2018\/12\/aenm201600110-fig-0006-m.png 500w\" sizes=\"auto, (max-width: 300px) 100vw, 300px\" \/><\/p>\n<hr \/>\n<p><strong>136<\/strong>. \u00a0Holberg, R.J.; Burns, T.; Greer, S.M.; Kobera, L.; Stoian, S.A.; Korobkov, I.; Hell, S.; Bryce, D.L.; Woo, T.K.*; Murugesu, M.*; &#8220;Intercalation of Coordinately Unsaturated FeIII Ion within Interpenetrated Metal-Organic Framework MOF-5&#8221; <em>Chemistry A European Journal<\/em>, <strong>2016,<\/strong> <em>22<\/em>, 7711-7715.\u00a0<a href=\"http:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/chem.201600566\/full\"><strong>doi<\/strong>:10.1002\/chem.201600566<\/a><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-1450 size-medium\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/chem201600566-toc-0001-m-300x120.png\" alt=\"chem201600566-toc-0001-m\" width=\"300\" height=\"120\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/chem201600566-toc-0001-m-300x120.png 300w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/chem201600566-toc-0001-m.png 594w\" sizes=\"auto, (max-width: 300px) 100vw, 300px\" \/><\/p>\n<hr \/>\n<p><strong>135<\/strong>. \u00a0Boyd, P.G.; Woo, T.K.* &#8220;A generalized method for constructing hypothetical nanoporous materials of any net topology from graph theory&#8221; <em>CrystEngComm<\/em>,\u00a0<strong>2016<\/strong>, <em>18<\/em>, 3777 &#8211; 3792. \u00a0<strong style=\"color: #000000;\">DOI:\u00a0<\/strong><span style=\"color: #000000;\">10.1039\/C6CE00407E <a href=\"http:\/\/pubs.rsc.org\/en\/Content\/ArticleLanding\/2016\/CE\/c6ce00407e#!divAbstract\">article link<\/a><\/span><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-1443\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2013\/09\/Picture1-150x150.jpg\" alt=\"Picture1\" width=\"233\" height=\"233\" \/><\/p>\n<hr \/>\n<p><strong>134<\/strong>. \u00a0Daff, T.D.\u2021; Collins, S.P.\u2021; Dureckova, H.;\u00a0Perim, E.; Skaf, M.S.*; Galv\u00e3o, D.S.*; Woo, T.K.* &#8220;Evaluation of Carbon Nanoscroll Materials for Post-Combustion CO2 Capture&#8221; Carbon,\u00a0<strong>2016<\/strong>, 101, 218-225.\u00a0<a href=\"http:\/\/dx.doi.org\/10.1016\/j.carbon.2016.01.072\">article link<\/a><\/p>\n<p><strong>133<\/strong>. \u00a0Dureckova, H.; Woo, T.K.*; Alavi, S.*; &#8220;Molecular simulations and density functional theory calculations of bromine in clathrate hydrate phases&#8221; The Journal of Chemical Physics,\u00a0<strong>2016<\/strong>, 144, 1-13. <a href=\"http:\/\/scitation.aip.org\/content\/aip\/journal\/jcp\/144\/4\/10.1063\/1.4940321\">article link<\/a><\/p>\n<p><strong>132<\/strong>. \u00a0Nandi, S.; De Luna, P.; Daff, T.D.; Rother, J.; Liu, M.; Buchana, W.; Hawrari, A.I.; Woo, T.K.*; Vaidhyanathan, R.* &#8220;A single-ligan ultra-microporous MOF for precombustion CO2 capture and hydrogen purification&#8221; Science Advances,\u00a0<strong>2015<\/strong>, 11, e1500421. \u00a0<a href=\"http:\/\/advances.sciencemag.org\/content\/1\/11\/e1500421\"><strong>DOI<\/strong>: 10.1126\/sciadv.1500421<\/a><\/p>\n<p><strong>131<\/strong>.\u00a0Monyoncho, E.A.; Ntais, S.; Soares, F.; Woo, T.K.; Baranova, E.A.; &#8220;Synergetic effect of palladium-ruthenium nanostructures for ethanol electrooxidation in alkaline media&#8221; <em>Journal of Power Sources<\/em>,\u00a0<strong>2015<\/strong>, <em>287<\/em>, 139-149.<\/p>\n<div class=\"panel-pane pane-highwire-article-preval\">\u00a0<strong>130<\/strong>. \u00a0Dureckova, H.; Woo, T.K.; Alavi, S.; Ripmeester, J.A.; \u00a0&#8220;Molecular dynamics simulation of halogen bonding in Cl2, BrCl and mixed Cl2\/Br2 clathrate hydrates&#8221; Canadian Journal of Chemistry,\u00a0<strong>2015<\/strong>, 93, 864-873. <a href=\"http:\/\/www.nrcresearchpress.com\/doi\/abs\/10.1139\/cjc-2014-0593#.Vyd1NfkrLcs\">article link<\/a><\/div>\n<p><strong>129<\/strong>.\u00a0Fernandez, M.; Boyd, P.G.; Daff, T. D.; Zein Aghaji, M.; Woo, T.K. &#8220;Rapid and Accurate Machine Learning Recognition of High Performing Metal Organic Frameworks for CO<sub>2<\/sub> Capture&#8221; Journal of Physical Chemistry Letters,\u00a0<span class=\"citation_year\" style=\"font-weight: bold; color: #000000;\">2014<\/span><span style=\"color: #000000;\">,\u00a0<\/span><span class=\"citation_volume\" style=\"font-style: italic; color: #000000;\">5<\/span><span style=\"color: #000000;\">, 3056\u20133060. \u00a0<a href=\"http:\/\/pubs.acs.org\/doi\/full\/10.1021\/jz501331m\">article link<\/a><\/span><\/p>\n<p><strong>128. <\/strong>Holmberg, R.J..; Kay, M.; Korobkoc, I.; Kadantsev, E.; Boyd, P.g.; Aharen, T.; Desgrenier, S.;Woo, T. K.; Murugesu, M. \u00a0 &#8220;An Unprecedented CoII Cubane as the Secondary Building Unit in a Co-based Metal-Organic Framework.&#8221; <em>Chemical Communications<\/em>,\u00a0<strong>2014<\/strong>, <em>50<\/em>, 5333-5335.\u00a0<em>\u00a0<a href=\"http:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2013\/cc\/c3cc46396f#!divAbstract\">article link<\/a><a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jz401479k\"><br \/>\n<\/a><\/em><\/p>\n<p><strong>127.<\/strong>\u00a0Kadantsev, E. S.; Boyd, P.G.; Daff, T.D.; &amp; Woo, T.K. &#8220;Fast and Accurate Electrostatic in Metal Organic Frameworks with a Robust Charge Equilibration Parametrization for High-Throughput Virtual Screening of Gas Adsorption.&#8221;\u00a0<em>The Journal of Physical Chemistry Letters,\u00a0<\/em><strong style=\"font-size: 13px;\">2013<\/strong>,<strong style=\"font-size: 13px;\">\u00a0<\/strong><em style=\"font-size: 13px;\">4, 3056-3061\u00a0<a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jz401479k\">article link<\/a><\/em><\/p>\n<p><strong>126.<\/strong>\u00a0Fernandez, M., Trefiak, N., &amp; Woo, T. K. &#8220;Atomic Property Weighted Radial Distribution Functions Descriptors of Metal-Organic Frameworks for the Prediction of Gas Uptake Capacity.&#8221;\u00a0<i>The Journal of Physical Chemistry\u00a0<\/i><i style=\"font-size: 13px;\">C,\u00a0<\/i><strong style=\"font-size: 13px;\">2013<\/strong>,<i style=\"font-size: 13px;\">\u00a0117\u00a0(27), 14095\u201314105\u00a0<a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jp404287t\">article link<\/a><\/i><\/p>\n<p><i><\/i><strong>125.<\/strong>\u00a0Fernandez, M., Woo, T. K., Wilmer, C. E., &amp; Snurr, R. Q. \u00a0&#8220;Large-Scale Quantitative Structure\u2013Property Relationship (QSPR) Analysis of Methane Storage in Metal\u2013Organic Frameworks.&#8221;\u00a0<i>The Journal of Physical Chemistry C<\/i>,\u00a0<strong style=\"font-size: 13px;\">2013<\/strong>,<strong style=\"font-size: 13px;\">\u00a0<\/strong><i style=\"font-size: 13px;\">117<\/i><span style=\"font-size: 13px;\">(15), 7681-7689.\u00a0<\/span><a style=\"font-size: 13px;\" href=\"http:\/\/pubs.acs.org\/doi\/full\/10.1021\/jp4006422\">article link<\/a><\/p>\n<p><strong>124.<\/strong>\u00a0Zhang, Y., Lu, Z., Yang, Z., &amp; Woo, T. &#8220;The Mechanism of Sulfur Poisoning on the Nickel\/Yttrium-Stabilized Zirconia Anode of Solid Oxide Fuel Cells: the Role of the Oxygen Vacancy.&#8221; <i>Journal of Power Sources\u00a0<\/i><strong style=\"font-size: 13px;\">2013<\/strong>,<strong style=\"font-size: 13px;\">\u00a0<\/strong><em>237<\/em>, 128-131<span style=\"font-size: 13px;\">\u00a0<\/span><i style=\"font-size: 13px;\"><a href=\"http:\/\/www.sciencedirect.com\/science\/article\/pii\/S0378775313004217\">article link<\/a><\/i><\/p>\n<p><i><\/i><strong style=\"text-align: justify; font-size: 13px;\">123.<\/strong><span style=\"text-align: justify; font-size: 13px;\">\u00a0Daff, T. D., &amp; Woo, T. K. &#8220;Ab initio based large-scale screening of hypothetical MOFs for carbon capture application.&#8221; <\/span><i style=\"text-align: justify; font-size: 13px;\">MRS Online Proceedings Library<\/i><span style=\"text-align: justify; font-size: 13px;\">,\u00a0<\/span><strong style=\"font-size: 13px; text-align: justify;\">2013<\/strong><span style=\"font-size: 13px; text-align: justify;\">,\u00a0<\/span><i style=\"font-size: 13px; text-align: justify;\">1523, <\/i>164<span style=\"font-size: 13px; text-align: justify;\">.\u00a0<\/span><a style=\"font-size: 13px; text-align: justify;\" href=\"http:\/\/journals.cambridge.org\/action\/displayAbstract?fromPage=online&amp;aid=8838438\">article link<\/a><\/p>\n<p><strong>122.<\/strong>\u00a0Fernandez, M., Daff, T. D., Trefiak, N. R., &amp; Woo, T. K. &#8220;MOFIA: a chemoinformatic webserver for the prediction of CO2 adsorption in metal organic frameworks (MOF).&#8221; <i>MRS Online Proceedings Library<\/i>,\u00a0<strong style=\"font-size: 13px;\">2013<\/strong><span style=\"font-size: 13px;\">,\u00a0<\/span><i style=\"font-size: 13px;\">1523,\u00a0<\/i>115<span style=\"font-size: 13px;\">.\u00a0<\/span><a style=\"font-size: 13px;\" href=\"http:\/\/journals.cambridge.org\/action\/displayAbstract?fromPage=online&amp;aid=8830379\">article link<\/a><\/p>\n<p><strong>121. <\/strong>Mohammadi-Manesh, H.; Alavi, S. Woo, T.K.; Najafi, B. \u201cComputational prediction of temperature dependence of 13C NMR lineshapes of planar molecules in structure I clathrate hydrates\u201c\u00a0<em>Journal of the Iranian Chemical Society<\/em>, <strong>2013<\/strong>,\u00a0<em>10<\/em>(4), 659-667\u00a0<a href=\"http:\/\/link.springer.com\/article\/10.1007\/s13738-012-0198-9\">article link<\/a><\/p>\n<p><strong>120.<\/strong>\u00a0Li, J., Pandelieva, A. T., Rowley, C. N., Woo, T. K., &amp; Wisner, J. A. &#8220;Importance of Secondary Interactions in Twisted Doubly Hydrogen Bonded Complexes.&#8221;\u00a0<i>Organic letters<\/i>, <strong>2012<\/strong>,\u00a0<i>14<\/i>(22), 5772-5775.\u00a0<a title=\"article link\" href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/ol302803j\">article link<\/a><\/p>\n<p><strong>119. \u00a0<\/strong>Sutrisno, A.; \u00a0Terskikh, V.V.; Shi, Q.; Song, Z.; Dong, J.; Ding, S.Y.; Wang, W.;\u00a0Provost, B.R.; Daff, T.D.; Woo, T.K.; Huang, Y. \u201cCharacterization of Zn-Containing Metal\u2013Organic Frameworks by Solid-State Zn NMR Spectroscopy and Computational Modeling\u201d,\u00a0<em>Chemistry: A European Journal<\/em>,\u00a0<strong>2012<\/strong>,\u00a0<em>18<\/em>,\u00a012251\u201312259. \u00a0<a href=\"http:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/chem.201201563\/abstract\">article link<\/a><\/p>\n<p><strong>118.<\/strong>\u00a0Kowalczyk, P.J.; Belic, D.; Mahapatra, O.; Brown, S.A.; Kadantsev, E.S.; Woo, T.K.; Ingham, B.; Kozlowski, W.\u201dAnisotropic oxidation of bismuth nanostructures: Evidence for a thin film allotrope of bismuth\u201d,<em>Applied Physics Letters<\/em>,\u00a0<strong>2012,<\/strong>\u00a0<em>100<\/em>, 151904 (1-3).\u00a0\u00a0<a href=\"http:\/\/dx.doi.org\/10.1063\/1.3701166\">article link<\/a><\/p>\n<p><strong>117. <\/strong>Ismail, A.;\u00a0Giorgi, J.B.;\u00a0Woo, T.K.<strong> \u201c<\/strong>On the Atomistic Interactions that Direct Ion Conductivity and Defect Segregation in the Bulk and Surface of Samarium-Doped Ceria: A Genetic Algorithm Study\u201d\u00a0<em>Journal of Physical Chemistry C<\/em>,\u00a0<strong>2012<\/strong>,\u00a0<em>116<\/em>, 704-713.\u00a0\u00a0<a href=\"http:\/\/dx.doi.org\/10.1021\/jp2074682\">article link<\/a><\/p>\n<p><strong>116. <\/strong>Vaidhyanathan, R.; Iremonger, S.S.; Shimizu, G.K.H.;<strong>\u00a0<\/strong>Boyd, P.; Alavi, S.; Woo, T.K.<strong> \u201c<\/strong>Competition and cooperativity in CO<sub>2<\/sub>\u00a0sorption by amine functionalized metal organic frameworks\u201d Angewandte Chemie<em>, International Edition<\/em>,\u00a0<strong>2012<\/strong>,\u00a0<em>51<\/em>, 1826-1829.\u00a0<a href=\"http:\/\/dx.doi.org\/10.1002\/anie.201105109\">article link<\/a><\/p>\n<p><strong>115. <\/strong>Nohra, M.; Woo, T.K.; Alavi, S.;\u00a0Ripmeester, J.A.<strong>\u00a0<\/strong>\u201cMolecular dynamics free energy calculations for CO<sub>2<\/sub>capture in structure I clathrate hydrates in the presence of SO<sub>2<\/sub>, CH<sub>4<\/sub>, N<sub>2<\/sub>, and H<sub>2<\/sub>S impurities\u201d\u00a0<em>The Journal of Chemical Thermodynamics<\/em>,\u00a0<strong>2012<\/strong>,<em>\u00a044<\/em>, 5-12.<em>\u00a0<\/em>(invited)<\/p>\n<p><strong>114. <\/strong>Iremonger, S.S; Liang, J.; Vaidhyanathan, R.; Martens, I.; Shimizu, G.K.H.;<strong>\u00a0<\/strong>Daff, T.; Zein Aghaji, M.; Yeganegi, S.; Woo, T.K.<strong> \u201c<\/strong>Phosphonate monoesters as carboxylate-like linkers for metal organic frameworks\u201d Journal of the American Chemical Society,\u00a0<strong>2011<\/strong>,\u00a0<em>133<\/em>, 20048-20051.\u00a0<a href=\"http:\/\/dx.doi.org\/10.1021\/ja207606u\">article lin<\/a>k<\/p>\n<p><strong>113.\u00a0 <\/strong>Garcia-Melchor, M.;\u00a0Gorelsky, S.I.;<strong>\u00a0<\/strong>Woo, T.K.\u00a0\u201dMechanistic Analysis of Iridium(III) Catalyzed Direct sp<sup>2<\/sup>C-H Arylation: A DFT study\u201d,\u00a0<em>Chemistry A European Journal<\/em>,\u00a0<strong>2011<\/strong>,\u00a0<em>17<\/em>, 13847-13853.\u00a0<a href=\"http:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/chem.201101532\/abstract\">article link<\/a><\/p>\n<p><strong>112.\u00a0 <\/strong>Ismail, A.; Hooper, J.G.M.;\u00a0Giorgi, J.B.;\u00a0Woo, T.K.\u00a0\u201cDFT+U Study of Defect Association and Oxygen Migration in Samarium-Doped Ceria\u201d,\u00a0<em>Physical Chemistry Chemical Physics,\u00a0<\/em><strong>2011<\/strong>,\u00a0<em>13<\/em>, 6116-6124.\u00a0<a href=\"http:\/\/xlink.rsc.org\/?doi=C0CP02062A\">article link<\/a><\/p>\n<p><strong>111.<\/strong>\u00a0\u00a0\u00a0Rowley, C.N.;\u00a0Woo, T.K.\u00a0\u201dCounteranion Effects on the Zirconocene Polymerization Catalyst Olefin Complex from\u00a0 QM\/MM Molecular Dynamics Simulations\u201d\u00a0<em>Organometallics<\/em>,\u00a0<strong>2011<\/strong>,\u00a0<em>30<\/em>, 2071\u20132074.\u00a0\u00a0<a href=\"http:\/\/dx.doi.org\/10.1021\/om101188t\">article lin<\/a>k<\/p>\n<p><strong>110.\u00a0<\/strong>\u00a0Mohammadi-Manesh, H.;\u00a0Alavi, S.; Woo, T. K.;\u00a0 Najafi, B.\u00a0<strong>\u00a0\u201d<\/strong>Molecular Dynamics Simulation of NMR Powder Lineshapes of Linear Guests in Structure I Clathrate Hydrates\u201d\u00a0\u00a0<em>Physical Chemistry Chemical Physics,<\/em><strong>2011<\/strong>,\u00a0<em>13<\/em>, 2367-2377.\u00a0<a href=\"http:\/\/pubs.rsc.org\/en\/Content\/ArticleLanding\/2011\/CP\/C0CP01920H\">article link<\/a><\/p>\n<p><strong>109.\u00a0\u00a0<\/strong>Vaidhyanathan, R.; Iremonger, S.S.; Shimizu, G.K.H.;\u00a0Boyd, P.; Alavi, S.; Woo, T.K.<strong> \u201c<\/strong>Direct observation and quantification of CO<sub>2<\/sub>\u00a0binding within an amine-functionalized nanoporous solid\u201d\u00a0<em>Science<\/em>,\u00a0<strong>2010<\/strong>,\u00a0<em>330<\/em>, 650-653.<a href=\"http:\/\/www.sciencemag.org\/content\/330\/6004\/650.short\">article link<\/a>\u00a0 :\u00a0\u00a0<a href=\"http:\/\/www.sciencemag.org\/content\/330\/6004\/595.summary\">comment on article<\/a><\/p>\n<p><strong>108.\u00a0 <\/strong>Alavi, S.; Woo, T.K.; Sirjoosingh, A.;<em>\u00a0\u00a0<\/em>Lang, S.; Moudrakovski, I.; Ripmeester, J.A. \u201cHydrogen adsorption and diffusion in p-tert-butylcalix[4]arene: an experimental and molecular simulation study\u201d\u00a0<em>Chemistry A European Journal<\/em>,\u00a0<strong>2010<\/strong>,\u00a0<em>16<\/em>, 11689-11696.<\/p>\n<p><strong>107.<\/strong>\u00a0Hu, A.; Zhang, F.;\u00a0Woo, T.K.\u00a0\u201dMetastable polymeric nitrogen nanotube from a zigzag sheet phase and first principles calculations\u201d\u00a0<em>Physical Review B<\/em>,\u00a0<strong>2010<\/strong>,\u00a0<em>82<\/em>, 125410.<\/p>\n<p><strong>106<\/strong>.\u00a0Alavi, S.; Takeya, S.; Ohmura, R.;\u00a0Woo, T.K.; Ripmeester, J. \u201cHydrogen-bonding alcohol-water interactions in binary ethanol, 1-propanol, and 2-propanol+methane structure II clathrate hydrates\u201d\u00a0<em>Journal of Chemical Physics<\/em>,\u00a0<strong>2010<\/strong>,\u00a0<em>133<\/em>, 074505 (1-8).<\/p>\n<p><strong>105.\u00a0 <\/strong>Hooper, J.;\u00a0Ismail, A.; Giorgi, J. B.;\u00a0Woo, T.K.\u00a0\u201cComputational Insights into the Nature of Increased Ionic Conductivity in Concentrated Samarium-Doped Ceria: A Genetic Algorithm Study\u201d\u00a0<em>Physical Chemistry Chemical Physics,\u00a0<\/em><strong>2010<\/strong>,\u00a0<em>12<\/em>, 12969-12972<em>.<\/em><\/p>\n<p><strong>104.\u00a0 <\/strong>Hooper, J.; Sauer, E.L.O.; Arns, S.;\u00a0Woo, T.K.; Barriault, L.<strong>\u00a0\u201d<\/strong>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\u201d\u00a0<em>Chemistry \u2013 A European Journal<\/em>,\u00a0<strong>2010<\/strong>,\u00a0<em>16<\/em>, 14124-14130.<\/p>\n<p><strong>103.\u00a0<\/strong> Hooper, J.;\u00a0Ismail, A.; Giorgi, J. B.;\u00a0Woo, T.K. \u201cA Genetic Algorithm Based Approach to Investigate Doped Metal-Oxide Materials: Application to Lanthanide-Doped Ceria\u201d\u00a0<em>Physical Review B<\/em>,\u00a0<strong>2010<\/strong>,\u00a0<em>81<\/em>, 224104 (1-11).\u00a0<a href=\"http:\/\/prb.aps.org\/abstract\/PRB\/v81\/i22\/e224104\">article link<\/a><\/p>\n<p><strong>102.\u00a0<\/strong> Beamish, E.;\u00a0Campa\u00f1\u00e1, C.; Woo, T.K. \u201cGrain boundary sliding in irradiated stressed Fe-Ni bicrystals: Amolecular dynamics study\u201d\u00a0<em>Journal of Physics: Condensed Matter,\u00a0<\/em><strong>2010<\/strong>,\u00a0<em>22<\/em>, 345006<em>.\u00a0<\/em><a href=\"http:\/\/dx.doi.org\/10.1088\/0953-8984\/22\/34\/345006\">article link<\/a><\/p>\n<p><strong>101.\u00a0 <\/strong>Sirjoosingh, A.; Alavi, S.; Woo, T.K.\u00a0\u201dGrand Canonical Monte Carlo and Molecular Dynamics Simulations of Carbon Dioxide and Carbon Monoxide Adsorption in Zeolitic Imidazolate Framework Materials\u201d<em>Journal of Physical Chemistry C<\/em>,\u00a0<strong>2010<\/strong>,\u00a0<em>114<\/em>, 2171-2178.\u00a0<a href=\"http:\/\/dx.doi.org\/10.1021\/jp908058n\">article link<\/a><\/p>\n<p><strong>100.<\/strong>\u00a0\u00a0Rowley, C.N.;\u00a0Woo, T.K. \u201cNew Shooting Algorithms for Transition Path Sampling: Centering Moves and Varied Perturbation Sizes for Improved Sampling\u201d,\u00a0<em>Journal of Chemical Physics<\/em>,\u00a0<strong>2009<\/strong>,\u00a0<em>131<\/em>, 234102.<\/p>\n<p><strong>99.<\/strong>\u00a0\u00a0Campa\u00f1\u00e1, C.; Mussard, B.; Woo, T.K.\u201dElectrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional: REPEAT Charges\u201d\u00a0<em>Journal of Chemical Theory and Computation<\/em>,<strong>2009<\/strong>,\u00a0<em>5<\/em>, 2866-2878.\u00a0\u00a0<a href=\"http:\/\/pubs.acs.org\/doi\/full\/10.1021\/ct9003405\">article lin<\/a>k<\/p>\n<p><strong>98.<\/strong>\u00a0\u00a0Hooper, J.; Hu, A.,\u00a0Zhang, F.;\u00a0Woo, T.K. \u201cA Genetic Algorithm and First Principles DFT Study of the High Pressure Molecular Nitrogen<strong>\u201c<\/strong>\u00a0<em>Physical Review B<\/em>,\u00a0<strong>2009<\/strong>,\u00a0<em>80<\/em>, 104117\/1-8.<\/p>\n<p><strong>97.<\/strong>\u00a0 Tam, R. Y.;\u00a0Rowley, C.N.;\u00a0Petrov, I.;\u00a0Zhang, T.;<strong>\u00a0<\/strong>Afagh, N.A.;<strong>\u00a0<\/strong>Woo, T.K.; Ben, R.N. \u201cSolution Conformation of C-Linked Antifreeze Glycoprotein Analogues and Modulation of Ice Recrystallization Inhibition (IRI) Activity<strong>\u201c<\/strong><em>Journal of the American Chemical Society<\/em>,\u00a0<strong>2009<\/strong>,\u00a0<em>131<\/em>, 15745-15753.<\/p>\n<p><strong>96.<\/strong>\u00a0 Mohammadi-Manesh;\u00a0H. Alavi, S.;\u00a0Woo, T.K.; Ashrafizaadeh, M.; Najafi, B. \u201cMolecular Dynamics Simulations of the\u00a0<sup>13<\/sup>C NMR Lineshapes of CO in Structure I Clathrate Hydrate\u201d\u00a0<em>Physical Chemistry Chemical Physics<\/em>,\u00a0<strong>2009<\/strong>,\u00a0<em>11<\/em>, 8821-8828.<\/p>\n<p><strong>95.<\/strong>\u00a0<strong>\u00a0<\/strong>Rowley, C.N.;\u00a0Woo, T.K. \u201cComputational Design of Ruthenium Hydride Olefin Hydrogenation Catalysts Containing Hemilabile Ligands\u201c\u00a0<em>Canadian Journal of Chemistry<\/em>,\u00a0<strong>2009<\/strong>,<strong>\u00a0<\/strong><em>87<\/em>, 1030-1038.\u00a0 invited contribution for the Tom Ziegler special issue.<\/p>\n<p><strong>94.\u00a0\u00a0<\/strong>Jacobsen, H.;\u00a0Woo, T.K.\u00a0\u201dDFT \u2013 Das Future Tool\u201d,\u00a0<em>Canadian Journal of Chemistry<\/em>,\u00a0<strong>2009<\/strong>,<strong>\u00a0<\/strong><em>87<\/em>, xv-xvii.<strong>\u00a0<\/strong>Preface for Tom Ziegler special issue.<\/p>\n<p><strong>93.\u00a0<\/strong>\u00a0Zhu, J.;\u00a0Trefiak, N.; Woo, T.K.; Huang, Y. \u201c<sup>47\/49<\/sup>Ti Solid-State NMR Study of Layered Titanium Phosphates at Ultrahigh Magnetic Field\u201d,\u00a0<em>Journal of Physical Chemistry C<\/em>,\u00a0<strong>2009<\/strong>,\u00a0<em>113<\/em>, 10029-10037.<\/p>\n<p><strong>92.\u00a0<\/strong>Garon, C.;<strong>\u00a0Gorelsky, S.;<\/strong> Sigouin, O.;\u00a0Woo, T.K.; Fontaine, F.-G.\u201dStructural Study of Acidic Metallocavitands and Characterization of their Interactions with Lewis Bases\u201d\u00a0<em>Inorganic Chemistry<\/em>,\u00a0<strong>2009<\/strong>,\u00a0<em>48<\/em>, 1699-1710.<\/p>\n<p><strong>91.\u00a0 <\/strong>Sirjoosingh, A.; Alavi, S.; Woo, T.K.\u00a0\u201dMolecular Dynamics Simulations of Equilibrium and Transport Properties of Amino Acid Based Room Temperature Ionic Liquids\u201d<strong>\u00a0<\/strong><em>Journal of Physical Chemistry B<\/em>,\u00a0<strong>2009<\/strong>,\u00a0<em>113<\/em>, 8103-8113.<\/p>\n<p><strong>90.\u00a0 <\/strong>Rowley, C.N.;\u00a0Mosey, N.J.;\u00a0Woo, T.K.\u00a0 \u201cA Computational Experiment of the Endo vs. Exo Preference in a Dials-Alder Reaction<strong>\u201c\u00a0<\/strong><em>Journal of Chemical Education<\/em>,\u00a0<strong>2009<\/strong>,\u00a0<em>86<\/em>, 199.<\/p>\n<p><strong>89.\u00a0\u00a0<\/strong>Shen, Z.;\u00a0 Dornan, P. K.; Khan, H.A.;\u00a0Woo, T.K.; Dong, V.M. \u201cMechanism of the Rhodium Catalyzed Hydroacylation of Ketones: A Combined Experimental and Theoretical Study\u201d\u00a0\u00a0<em>Journal of the American Chemical Society<\/em>,\u00a0<strong>2009<\/strong>,\u00a0<em>131<\/em>, 1077-1091.<\/p>\n<p><strong>88.\u00a0\u00a0<\/strong>Zhang, F.;\u00a0Alavi, S.;\u00a0Hu, A.;\u00a0Woo, T.K.\u00a0\u201dFirst Principles Molecular Simulation of Energetic Materials at High Pressures\u201d, in Library of Shock Wave Science and Technology Reference Library, Volume 3: Solids II,Yasuyuki Horie Ed.,\u00a0<strong>2009<\/strong>, Springer-Verlag (Berlin) pg. 65-107. (invited book chapter).<\/p>\n<p><strong>87.<\/strong>\u00a0\u00a0Rowley, C.N.;\u00a0Woo, T.K. \u201cReaction Dynamics of \u03b2-Hydrogen Transfer in the Zirconocene Olefin Polymerization Catalyst: A DFT Path Sampling Study\u201d Organometallics,\u00a0\u00a0<strong>2008<\/strong>,\u00a0<em>27<\/em>, 6405-6407.<\/p>\n<p><strong>86.\u00a0<\/strong> Rowley, C.N.; Ong, T.-G.; Priem, J.; Richeson, D.;\u00a0Woo, T. K.\u00a0\u201dAnalysis 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\u201d\u00a0\u00a0<em>Inorganic Chemistry<\/em>,\u00a0<strong>2008<\/strong>, 47, 12024-12031.<\/p>\n<p><strong>85.<\/strong>\u00a0<strong>\u00a0Rowley, C.N.;<\/strong> van der Eideb, E.F.; Piers, W.E.;\u00a0Woo, T.K. \u201cDFT Study of the Isomerization and Spectroscopic\/Structural Properties of Ruthenacyclobutane Intermediates Revelant to Olefin Metathesis\u201d<em>Organometallics<\/em>,\u00a0<strong>2008<\/strong>,\u00a0<em>27<\/em>, 6043-6045.<\/p>\n<p><strong>84.\u00a0<\/strong> Rowley, C.N.; Ong, T.-G.; Priem, J.;<strong>\u00a0<\/strong>Woo, T. K.;\u00a0 Richeson, D. \u201cAmidolithium and Amidoaluminum Catalyzed Synthesis of Substituted Guanidines: An Interplay of DFT Modeling and Experiment\u201d\u00a0\u00a0<em>Inorganic Chemistry<\/em>,\u00a0<strong>2008<\/strong>,\u00a0<em>47<\/em>, 9660-9668.<\/p>\n<p><strong>83.\u00a0<\/strong> Rowley, C.N.;\u00a0Woo, T. K.\u00a0\u00a0 \u201cA Path Sampling Study of Ru-Hydride Catalyzed H<sub>2<\/sub>-Hydrogenation of Ethylene\u201d\u00a0\u00a0<em>Journal of the American Chemical Society<\/em>,\u00a0<strong>2008<\/strong>,\u00a0<em>130<\/em>, 7218-7219.<\/p>\n<p><strong>82.\u00a0<\/strong> Dornan, P.;\u00a0Rowley, C.N.; Priem, J.; Barry, S. T.;\u00a0Woo, T. K.\u00a0Richeson, D.\u00a0 \u201cAtom Efficient Cyclotrimerization of Dimethylcyanamide Catalyzed by Aluminum Amide: A Combined Experimental and Theoretical Investigation\u201d\u00a0\u00a0<em>Chemical Communications<\/em>,\u00a0<strong>2008<\/strong>,<em>31<\/em>, 3645-3647.<\/p>\n<p><strong>81.\u00a0 <\/strong>Alavi, S.;\u00a0Dornan, P.;\u00a0Woo, T.K<strong>.<\/strong>\u00a0\u201dDetermination of NMR Lineshape Anisotropy of Guest Molecules within Inclusion Complexes from Molecular Dynamics Simulations\u201d\u00a0<em>ChemPhysChem<\/em>,\u00a0<strong>2008<\/strong>,\u00a0<em>9<\/em>, 911-919.<\/p>\n<p><strong>80.<\/strong>\u00a0 Rowley, C.N; Foucault, H.M.;\u00a0Woo, T.K.; Fogg, D.E. \u201cThe Mechanism of Olefin Hydrogenation Catalyzed by RuHCl(L)(PR<sub>3<\/sub>)<sub>2\u00a0<\/sub>Complexes (L=CO, PR<sub>3<\/sub>)\u201d,\u00a0<em>Organometallics<\/em>,\u00a0<strong>2008<\/strong>,\u00a0<em>27<\/em>, 1661-1663.<\/p>\n<p><strong>79.<\/strong>\u00a0 Yang, Z.; Lao, G.; Lu, Z.;\u00a0Woo, T.K.; Hermansson, K. \u201cStructural and Electronic Properties of NM-Doped Ceria (NM=Pt, Rh); A First Principles Study,\u00a0<em>Journal of Physics \u2013 Condensed Matter<\/em>,\u00a0<strong>2008<\/strong>,\u00a0<em>20<\/em>, 035210\/1-7.<\/p>\n<p><strong>78.\u00a0\u00a0<\/strong>Zhu, J.;\u00a0Trefiak, N.;\u00a0Woo, T.K.; Huang, Y. \u201cInvestigation of Aromatic Hydrocarbons Adsorbed in Zeolite Na-Y by Solid-state NMR Spectroscopy\u201d\u00a0<em>Microporous and Mesoporous Materials<\/em>,\u00a0<strong>2008<\/strong>,\u00a0<em>114<\/em>, 474-484.<\/p>\n<p><strong>77.\u00a0<\/strong>\u00a0Zhu, J.\u00a0\u00a0Mosey, N.J.;\u00a0Woo, T. K.; Huang, Y.\u00a0 \u201cA Study of the Adsorption of Toluene in Zeolite LiNa-Y by Solid-state NMR Spectroscopy<strong>\u201c\u00a0<\/strong><em>Journal of Physical Chemistry C,\u00a0<\/em><strong>2007<\/strong><em>, 111<\/em>, 13427-13436.<\/p>\n<p><strong>76.\u00a0\u00a0<\/strong>Sigouin, O.; Garon, C.N.; Delaunais, G.;\u00a0Yin, X.;\u00a0Woo, T.K.; Decken, A.; Fontaine, F-G. \u201cSynthesis and Characterization of Tantalum (V) Boronate Clusters:\u00a0 Multifunctional Lewis Acid Cages for Binding Guests\u201d\u00a0<em>Angewandte Chemie, International Edition<\/em>,\u00a0<strong>2007<\/strong>,\u00a0<em>46<\/em>, 4979-4982..<\/p>\n<p><strong>75.\u00a0 <\/strong>Dornan, P.;\u00a0Alavi, S.;\u00a0Woo, T.K<strong>.<\/strong>\u00a0\u201dFree energies of carbon dioxide sequestration and methane recovery in clathrate hydrates\u201d,\u00a0<em>Journal of Chemical Physics<\/em>,\u00a0<strong>2007<\/strong>,\u00a0<em>127<\/em>, 124510\/1-8.<\/p>\n<p><strong>74<\/strong>.\u00a0\u00a0Zahariev, F.;\u00a0Hooper, J.;\u00a0Alavi, S.; Zhang, F.;\u00a0Woo, T.K.\u00a0\u201cLow-pressure metastable phase of single-bonded polymeric nitrogen from a helical structure motif and first-principles calculations\u201d\u00a0 Physical Review B,<strong>2007<\/strong>,<em>\u00a075<\/em>, 140101.<strong><em>\u00a0<\/em><\/strong>(rapid communication)<\/p>\n<p><strong>73.\u00a0\u00a0<\/strong>Sauer, E.L.O.;\u00a0Hooper, J.;\u00a0Woo, T.K.; Barriault, L. \u201cThe Origin of Diastereoselectivity in the Tandem Oxy-Cope\/Claisen\/Ene Reaction: Experimental and Theoretical Studies of the Ring Inversion Mechanism\u201d,\u00a0<em>Journal of the American Chemical Society<\/em>,\u00a0<strong>2007<\/strong>,\u00a0<em>129,\u00a0<\/em>2112-2119.<\/p>\n<p><strong>72.\u00a0 <\/strong>Alavi, S.;\u00a0Woo, T.K.\u00a0\u201dHow Much Carbon Dioxide Can be Stored in Structure H Clathrate Hydrates? A Molecular Dynamics Study\u201d,\u00a0<em>Journal of Chemical Physics,\u00a0<\/em><strong>2007<\/strong>,\u00a0<em>126<\/em>, 044703\/1-7.<\/p>\n<p><strong>71.\u00a0 <\/strong>Rowley, C.N.;\u00a0Woo, T.K.\u00a0\u201dGeneration of Initial Trajectories for Transition Path Sampling of Chemical Reactions with Ab Initio Molecular Dynamics\u201d,\u00a0<em>Journal of Chemical Physics,\u00a0<\/em><strong>2007<\/strong>,\u00a0<em>126<\/em>, 024110\/1-8.<\/p>\n<p><strong>70<\/strong>.\u00a0\u00a0Zahariev, F.;\u00a0Hooper, J.;\u00a0Alavi, S.; Zhang, F.<strong>;\u00a0Woo, T.K.<\/strong>\u00a0\u201cNew allotrope of single-bonded nitrogen by first-principle computational experiments on one-dimensional helical chains\u201d\u00a0 proceedings of the 2006 13<sup>th<\/sup>International Detonation Symposium, (Norfolk, VA, July 23-28) .<\/p>\n<p><strong>69.\u00a0 <\/strong>Woo, T.K.;\u00a0Mosey, N.J.\u00a0\u201dComputational Catalyst Design:\u00a0 An Introduction and Overview of Current Technologies\u201d, Technical Report for Catalytic Advances Program, The Catalyst Group Resources, Inc.\u00a0<strong>2006<\/strong>.<\/p>\n<p><strong>68<\/strong>.\u00a0\u00a0Lafrance, M.;\u00a0Rowley, C.N.;\u00a0Woo, T.K.; Fagnou, K. \u201cCatalytic Intermolecular Direct Arylation of Perfluorobenzenes\u201d,\u00a0<em>Journal of the American Chemical Society,<\/em>\u00a0<strong>2006<\/strong>,\u00a0<em>128<\/em>, 8754-8756.<\/p>\n<p><strong>67.\u00a0<\/strong>Mosey, N.J.;\u00a0Woo, T.K.\u00a0\u201dAn ab initio Molecular Dynamics and Density Functional Theory Study of the Formation of Phosphate Chains from Metathiophosphates\u201d\u00a0<em>Inorganic Chemistry<\/em>,\u00a0<strong>2006<\/strong>,\u00a0<em>45<\/em>, 7464-7479.<\/p>\n<p><strong>66.<\/strong>\u00a0Yang, Z.;\u00a0Woo, T.K., Hermansson, K. \u201cAdsorption of NO on CeO<sub>2<\/sub>\u00a0Surfaces:\u00a0A\u00a0DFT Study\u201d,\u00a0<em>Surface Science<\/em>,\u00a0<strong>2006<\/strong>,\u00a0<em>600<\/em>, 4953.<\/p>\n<p><strong>65<\/strong><strong>.<\/strong>\u00a0\u00a0Zahariev, F.;\u00a0Dudiy, S.V.;\u00a0Hooper, J.; Zhang, F.;\u00a0Woo, T.K.<strong>\u00a0<\/strong>\u201cSystematic Method to New Phases of Polymeric Nitrogen Under High-pressure\u201d<strong>\u00a0<\/strong><em>Physical Review Letters<\/em>,\u00a0<strong>2006<\/strong>,\u00a0<em>97<\/em>, 155503\/1-4\u00a0 coordinates of the structures:\u00a0\u00a0<a href=\"http:\/\/titan.chem.uottawa.ca\/Downloads\/10GPa_structures.tar.gz\">10 GPa<\/a>\u00a0<a href=\"http:\/\/titan.chem.uottawa.ca\/Downloads\/100GPa_structures.tar.gz\">100 GPa<\/a><\/p>\n<p><strong>64<\/strong><strong>.\u00a0<\/strong>\u00a0Yang, Z.;\u00a0Woo, T.K., Hermansson, K. \u201cEffects Zr Doping on Stoichiometric and Reduced Ceria: A First Principles Study\u201d,\u00a0<em>Journal of Chemical Physics<\/em>,\u00a0<strong>2006<\/strong>,\u00a0<em>124<\/em>, 224704\/1-7.<\/p>\n<p><strong>63<\/strong><strong>.\u00a0<\/strong> Zahariev, F.;\u00a0Hu, A.;\u00a0Hooper, J.; Zhang, F.;\u00a0Woo, T.K<strong>.<\/strong>\u00a0<em>Ab-initio<\/em>\u00a0based simulations of high-pressure phases of nitrogen\u201c\u00a0AIP Conference Proceedings (2006), 845(Pt. 1, Shock Compression of Condensed Matter\u20132005, Part 1), 373-376<\/p>\n<p><strong>62<\/strong><strong>.\u00a0 <\/strong>Mosey, N.J.;\u00a0Woo, T.K.; Kasrai, M.; Norton, P.R.; Bancroft, G.M.; Muser, M.H. \u201cInterpretation of experiments on ZDDP anti-wear films through pressure induced cross-linking\u201d\u00a0<em>Tribology Letters<\/em>,\u00a0<strong>2006<\/strong>,\u00a0<em>24<\/em>, 105-114.<\/p>\n<p><strong>61<\/strong><strong>.\u00a0<\/strong>\u00a0Mosey, N.J.;\u00a0Woo, T.K.\u00a0\u201cInsights into the Chemical Nature of Zinc Dialkyldithiophosphate Anti-Wear Additives in their Isomeric and Decomposed Forms from Molecular Simulation\u201d\u00a0<em>Tribology International<\/em><strong>\u00a02006<\/strong>,<em>\u00a039<\/em>, 979-993.\u00a0\u00a0<em><strong>\u00a0<\/strong><\/em><\/p>\n<p><strong>60<\/strong><strong>.<\/strong>\u00a0Zahariev, F.;\u00a0Hu, A.; Hooper, J.<strong>;<\/strong>\u00a0Zhang, F.;\u00a0Woo, T.K.\u00a0\u201cLayered single-bonded non-molecular phase of nitrogen from first principles simulation\u201d\u00a0<em>Physical Review B<\/em>,\u00a0<strong>2005<\/strong>,\u00a0<em>72<\/em>, 214108 (1-6).<\/p>\n<p><strong>59.\u00a0<\/strong> Mosey, N.J.;\u00a0Woo, T.K.\u00a0\u201cFormation of Zinc Phosphate Polymers and Networks through the Insertion of Metathiophosphates into Zinc Dialkyldithiophosphates\u201d\u00a0<em>Inorganic Chemistry<\/em>,\u00a0<strong>2005<\/strong>,\u00a0<em>44<\/em>, 7274-7276.<\/p>\n<p><strong>58<\/strong>.<strong>\u00a0\u00a0<\/strong>Wanapun, D.;Van Gorp, K. A.;\u00a0Mosey, N.J.;<strong>\u00a0<\/strong>Kerr, M.A.;\u00a0Woo, T. K..\u00a0<em>\u00a0<\/em>\u201cThe Mechanism of\u00a0 1,3-Dipolar Cycloaddition Reactions of Nitrones and Cyclopropanes:\u00a0 A Theoretical Study\u201d\u00a0<em>Canadian Journal of Chemistry<\/em><strong>2005<\/strong>,<em>\u00a083<\/em>, 1752.\u00a0\u00a0<strong><em>\u00a0<\/em><\/strong><\/p>\n<p><strong>57.<\/strong>\u00a0Mosey, N.J.;\u00a0Woo, T.K.;\u00a0Muser, M.H. \u201cEnergy dissipation via quantum chemical hysteresis during high pressure compression:\u00a0 A first principles molecular dynamics study of phosphates\u201d\u00a0<em>Physical Review. B<\/em>,\u00a0<strong>2005<\/strong>,<em>72<\/em>,\u00a0054124 (1-6).\u00a0<em>\u00a0<\/em><\/p>\n<p><strong>56.<\/strong>\u00a0\u00a0Mosey, N.J.;\u00a0Woo, T.K<strong>.<\/strong>; M\u00fcser, M.H.\u00a0 \u201cMechanism of Wear Inhibition by ZDDP Lubricant Additives \u2013 Insights from Molecular Scale Simulations\u201d\u00a0\u00a0<em>Prepr. Pap.-Am. Chem. Soc. Div. Pet. Chem<\/em>.,\u00a02005, 50, 332-335..<em>\u00a0<\/em>(Refereed Conference Proceeding)<\/p>\n<p><strong>55.<\/strong>\u00a0\u00a0\u00a0Mosey, N.J.;\u00a0Woo, T.K.; M\u00fcser, M.H.\u00a0 \u201cRational Design of New Anti-Wear Additives for Engine Lubricants through Molecular Simulation\u201d\u00a0\u00a0<em>Prepr. Pap.-Am. Chem. Soc. Div. Pet. Chem.,\u00a0<\/em>\u00a02005, 50, 291-294.<em>\u00a0\u00a0<\/em>(Refereed Conference Proceeding)<\/p>\n<p><strong>54.<\/strong>\u00a0\u00a0\u00a0Shpakov, V.; Gotte, A.; Baudin, M.;\u00a0Woo, T.K.; Hermansson, K. \u201cMgO(001) surface phonons from\u00a0<em>ab initio<\/em>\u00a0calculations\u201d\u00a0<em>Physical Review B<\/em>,\u00a0<strong>2005<\/strong>, 72, 19542 (1-6).<\/p>\n<p><strong>53.<\/strong>\u00a0\u00a0Mosey, N.J.; M\u00fcser, M.H.;\u00a0Woo, T.K.\u00a0\u201cMolecular Mechanism for the Functionality of Lubricant Additives\u201d<em>Science<\/em>,\u00a0<strong>2005<\/strong>,\u00a0<em>307<\/em>, 1612-1615.<\/p>\n<p><strong>5<\/strong><strong>2.\u00a0<\/strong>Mosey, N.J.; M\u00fcser, M.H.;\u00a0Woo, T.K.\u00a0 \u201cMolecular Mechanisms of Anti-Wear Pad Formation and Functionality\u201d\u00a0\u00a0<em>Proc. World Tribol. Congress III<\/em>,\u00a0<strong>2005<\/strong>, 63954.\u00a0 (Refereed Conference Proceeding)<\/p>\n<p><strong>51<\/strong><strong>.\u00a0\u00a0<\/strong>Hu, A.;\u00a0Woo, T.K.\u00a0\u201cA Method for the Evolution of the Kohn-Sham Electron Density in Real Time Domain with Finite Basis Expansion\u201d<em>\u00a0ChemPhysChem<\/em>\u00a0<strong>2005<\/strong>,\u00a0<em>6<\/em>, 655-662.<\/p>\n<p><strong>50<\/strong><strong>.\u00a0\u00a0<\/strong>Lam, S<strong>.<\/strong>; Shi, Y.J.;\u00a0Mosey, N.J.;\u00a0Woo, T.K<strong>.<\/strong>; Lipson, R.H. \u201cMechanism for the formation of gas-phase protonated alcohol \u2013 ether adducts by VUV laser ionization and density functional theory simulations\u201d,\u00a0J. Chem. Phys.\u00a0<strong>2004<\/strong>,\u00a0<em>121<\/em>, 10006-10014.<\/p>\n<p><strong>49.\u00a0<\/strong>\u00a0Yang, Z.;\u00a0Woo, T.K., Hermansson, K. \u201cStrong and weak adsorption of CO on CeO<sub>2<\/sub>\u00a0surfaces from first principles calculations\u201d,\u00a0<em>Chem. Phys. Lett.\u00a0\u00a0<\/em>2004, 396, 384-392.<\/p>\n<p><strong>48.\u00a0 <\/strong>Mosey, N.J.;\u00a0Woo, T.K<strong>.<\/strong>\u00a0\u201dA Quantum Chemical Study of the Unimolecular Decomposition Mechanisms of Zinc Dialkylthiophophate Anti-wear Additives\u201d\u00a0\u00a0<em>J. Phys. Chem. A<strong>\u00a0<\/strong><\/em><strong>2004<\/strong>,\u00a0<em>108<\/em>, 6001-6016.<\/p>\n<p><strong>47.\u00a0<\/strong>\u00a0Magistrato, A.; Woo, T.K.; Togni, A.; Rothlisberger, U. \u201cEnantioselective Palladium-Catalyzed Hydrosilylation of Styrene: Detailed Reaction Mechanism from First-Principles and Hybrid QM\/MM Molecular Dynamics Simulations\u201d\u00a0 Organometallics,\u00a0<strong>2004<\/strong>,\u00a0<em>23<\/em>, 3218-3227.<\/p>\n<p><strong>46.\u00a0<\/strong>\u00a0Yang, Z.;\u00a0Woo, T.K.; Baudin, M.; Hermansson, K. \u201cAtomic and Electronic Structure of Unreduced and Reduced CeO<sub>2<\/sub>\u00a0Surfaces: A First-principles Study\u201c\u00a0<em>J. Chem. Phys.<\/em>\u00a0\u00a0<strong>2004<\/strong>,\u00a0<em>120<\/em>, 7741-7749.<\/p>\n<p><strong>45.\u00a0<\/strong>\u00a0Mosey, N.J.;\u00a0Woo, T. K.<strong>\u00a0<\/strong>\u201cThe Finite Temperature Structure and Dynamics of ZDDP Wear Inhibitors:\u00a0 A Density Functional Theory and\u00a0<em>ab initio<\/em>\u00a0Molecular Dynamics Study\u201d<em>\u00a0J. Phys. Chem. A<\/em>,\u00a0<strong>2003<\/strong>,\u00a0<em>107<\/em>, 5058-5070.<\/p>\n<p><strong>44.\u00a0<\/strong>\u00a0Mosey, N.J.;\u00a0Hu, A.;\u00a0Woo, T. K<strong>.<\/strong>\u00a0\u201dAb initio Molecular Dynamics Simulations with a HOMO-LUMO Gap Biasing Potential to Accelerate Rare Reaction Events\u201d\u00a0<em>Chem. Phys. Lett.<\/em>\u00a0\u00a0<strong>2003<\/strong>,\u00a0<em>373<\/em>, 498-505.<\/p>\n<p><strong>43.\u00a0<\/strong>\u00a0Romero, P.E.; Piers, W.E.;\u00a0Decker, S.A.; Chau, D.; Woo, T. K.;\u00a0Parvez, M. \u201ch<sup>1<\/sup>\u00a0versus\u00a0h<sup>5<\/sup>\u00a0Bonding Modes of Cp*Al(I) Adducts of Borafluorenes\u201d\u00a0<em>Organometallics<\/em>,\u00a0<strong>2003<\/strong>,\u00a0<em>22<\/em>, 1266-1274..<\/p>\n<p><strong>42.\u00a0<\/strong>\u00a0Mosey, N.J.; Baines, K. M.;\u00a0Woo, T. K.\u00a0\u201dThe Mechanism of the Addition of Non-enolizable Aldehydes and Ketones to Metallenes (R<sub>2<\/sub>X=YR<sub>2<\/sub>, X=Si, Ge Y=C, Si, Ge):\u00a0 A Density functional and Multiconfigurational Perturbation Theory study\u201d\u00a0<em>J. Am. Chem. Soc.<\/em>,\u00a0<strong>2002<\/strong>,\u00a0<em>124<\/em>, 13306-13321.<\/p>\n<p><strong>41.<\/strong>\u00a0\u00a0Decker, S.A.;\u00a0Woo, T. K.;\u00a0Wei, D.;\u00a0Zhang, F.; \u00a0\u201d<em>Ab Initio<\/em>\u00a0Molecular Dynamics Simulations of Multimolecular Collisions of Nitromethane and Compressed Liquid Nitromethane\u201d\u00a0 Proceedings of the 12th International Detonation Symposium, August\u00a0<strong>2002<\/strong>, San Diego.\u00a0 Office of Navel Research, Arlington, Virginia 22217-5660, pg. 724-730<\/p>\n<p><strong>40.<\/strong>\u00a0 Talarico, G.; Blok, A.; Woo, T. K.; Cavallo, L.\u00a0 \u201cA 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\u201d\u00a0\u00a0<em>\u00a0Organometallics<\/em>,\u00a0<strong>2002<\/strong>,\u00a0<em>21<\/em>, 4939-4949.<\/p>\n<p><strong>39.<\/strong>\u00a0\u00a0Hu, A.; York, D.M.;\u00a0Woo, T. K.\u00a0\u201dTime Dependent Density Functional Theory Calculations of Molecular Static and Dynamic Polarizabilities, Cauchy Coefficients and their Anisotropies with Atomic Numerical Basis Functions\u201d in\u00a0<em>J. Mol. Struct.: Theochem<\/em>.\u00a0 Guest editor A. Thakkar.\u00a0 J. Mol. Struc. (THEOCHEM),\u00a0<strong>2002<\/strong>,\u00a0<em>591<\/em>, 255-266.\u00a0\u00a0<em>invited contribution for issue in honour of Professor Bill Meath.<\/em><\/p>\n<p><strong>38.<\/strong>\u00a0 Magistrato, A.; Togni, A.; Rothlisberger, U.;\u00a0Woo, T. K.\u00a0\u201dMolecular Modeling of Enantioselective Hydrosilylation by Chiral Pd Based Homogeneous Catalysts with First-Principles and Hybrid QM\/MM Molecular Dynamics Simulations\u201d in\u00a0<em>Computational Modelling of Homogeneous Catalysis<\/em>, F. Maseras &amp; A. Lledos (Eds),\u00a0 Kluwer Academic,\u00a0Dordrecht, the Netherlands.\u00a0\u00a0<strong>2002<\/strong>, 213-252.\u00a0\u00a0<em>invited chapter.\u00a0<\/em><\/p>\n<p><strong>37.<\/strong>\u00a0 England, D. B.;\u00a0Woo, T. K<strong>.<\/strong>; Kerr, M. A. \u201cThe Reactions of 3-alkylindoles with Cyclopropanes:\u00a0 An unusual Rearrangement Leading to 2,3-disubstitution.\u201d\u00a0 Can. J. Chem.\u00a0\u00a0<strong>2002<\/strong>, 80<em>,<\/em>\u00a0992-998.<\/p>\n<p><strong>36.<\/strong>\u00a0\u00a0Wei, D.; Zhang, F.;\u00a0Woo, T.K.\u00a0\u201d<em>Ab Initio<\/em>\u00a0Molecular Dynamics Simulations of Molecular Collisions of Nitromethane\u201d, proceedings of the 12th Biennial International Conference of the APS Topical Group on Shock Compression of Condensed Matter, Atlanta, June 2001.\u00a0 Am. Inst. Phys. Conference Proceedings (<strong>2002<\/strong>), 620 (Shock Compression of Condensed Matter, Pt. 1), 407-410.<\/p>\n<p><strong>35.<\/strong>\u00a0 Cook, K.S.; Piers, W. E.;\u00a0Woo, T.K.; McDonald, R. \u201cReactions of\u00a0<em>Bis<\/em>-(pentafluorophenyl)borane with Cp<sub>2<\/sub>Ta(=CH<sub>2<\/sub>)CH<sub>3<\/sub>:\u00a0 Generation and Trapping of Tantalocene Borataalkene Complexes.\u201d\u00a0\u00a0<em>Organometallics<\/em>,\u00a0<strong>2001<\/strong>,<em>20<\/em>, 3927-3937.<\/p>\n<p><strong>34.<\/strong>\u00a0 Dysard, J. M.; Tilley, T. D.;\u00a0Woo, T.K.\u00a0\u201cSilabenzene and Disilabenzene Complexes of Ruthenium\u201d,<em>Organometallics<\/em>,\u00a0<strong>2001<\/strong>,\u00a0<em>20<\/em>, 1195-1203.<\/p>\n<p><strong>33.\u00a0<\/strong>\u00a0Woo, T.K.; Margl, P.; Bl\u00f6chl, P.E.; Ziegler, T.\u00a0 \u201cSampling 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\u201d\u00a0<em>J. Phys. Chem. A.<\/em>\u00a0<strong>2002<\/strong>,\u00a0<em>106<\/em>, 1173-1182.<\/p>\n<p><strong>32.<\/strong>\u00a0\u00a0Zurek, E.; Woo, T.K.; Firman, T.K.; Ziegler, T.\u00a0\u201cOn the Dynamic Equilibrium Between Oligomers of (AlOCH<sub>3<\/sub>)<sub>n<\/sub>\u00a0in Methylaluminoxane (MAO). A Theoretical Study Based on a Combined Quantum Mechanical And Statistical Mechanical Approach\u201d\u00a0<em>Inorg. Chem.<\/em>\u00a0<strong>2001<\/strong>,\u00a0<em>40<\/em>, 361.<\/p>\n<p><strong>31.<\/strong>\u00a0\u00a0Zurek, E.; Woo, T.K.; Firman, T.K.; Ziegler, T.\u00a0\u201dModeling Methylaluminoxane (MAO)\u201d\u00a0proceedings of the Organometallic Catalysts and Olefin Polymerization, New Millenium International Conference, Oslo, Norway, June 18-22, 2000.\u00a0 Springer-Verlag, Berlin, pp. 109-123.<\/p>\n<p><strong>30.<\/strong>\u00a0 Woo, T. K.; Patchkovskii, S.; Ziegler, T.\u00a0 \u201cAtomic Scale Modeling of Polymerization Catalysis:\u00a0 Theoretical and Computational Strategies\u201d\u00a0<em>Computing in Science and Engineering<\/em>.\u00a0<strong>2000<\/strong>,\u00a0<em>2(6)<\/em>, 28-38.\u00a0 Invited article for special issue on computational chemistry.<\/p>\n<p><strong>29.<\/strong>\u00a0 Woo, T. K.; Pioda, G.; Rothlisberger, U.; Togni, A.\u00a0 \u201cChiral Pd(II)-Bis(Trichlorosilyl) Complexes. Synthesis, Structure, and Combined QM\/MM Computational Study\u201d\u00a0<em>Organometallics<\/em>\u00a0<strong>2000<\/strong>\u00a0<em>19,<\/em>\u00a02144-2152.<\/p>\n<p><strong>28.<\/strong>\u00a0 Woo, T.K.; Bl\u00f6chl, P.E.; Ziegler, T.\u00a0 \u201cTowards Solvation Simulations with a Combined\u00a0<em>ab initio<\/em>\u00a0Molecular Dynamics and Molecular Mechanics Approach\u201d\u00a0<em>J. Mol. Struct.: Theochem<\/em>.\u00a0<strong>2000<\/strong>,\u00a0<em>506<\/em>, 313-334. Proceedings from WATOC 1999.<\/p>\n<p><strong>27.<\/strong>\u00a0 Burckhardt, U.; Casty, G. L.;\u00a0 Tilley, T.D.; Woo, T. K.; Rothlisberger, U.\u00a0 \u201cDitantalum Hydride Complexes with Bridging (2,6-iPr2C6H3)NSiHPh Silanimine Ligands Resulting from PhSiH<sub>3<\/sub>-Imido Ligand Coupling.\u00a0 A Combined Spectroscopic and Theoretical Investigation\u201d\u00a0<em>Organometallics\u00a0<\/em>\u00a0<strong>2000<\/strong>,\u00a0<em>19<\/em>, 3830-3841.<\/p>\n<p><strong>26.<\/strong>\u00a0 Woo, T. K.; Margl, P. M.; Deng, L.; Ziegler, T. \u201cMolecular Modeling of Single-Site Olefin Polymerization Catalysts: Towards More Sophisticated Computational Models with Density Functional Theory\u201d in\u00a0<em>Metallocene-Based Polyolefins: Preparation, Properties and Technology\u00a0\u00a0<\/em>Volume 2.\u00a0 Kaminsky, W. and Scheirs, J. (Eds.), John Wiley &amp; Sons, New York, New York.\u00a0\u00a0<strong>2000<\/strong>, 69-88.<\/p>\n<p><strong>25.<\/strong>\u00a0 Woo, T.K.: Bl\u00f6chl, P.E.; Ziegler, T. \u201cMonomer Capture in Brookhart\u2019s Ni(II) Diimine Olefin Polymerization Catalyst:\u00a0 Static and Dynamic Quantum Mechanics\/Molecular Mechanics Study\u201d\u00a0<em>J. Phys. Chem. A<\/em>\u00a0<strong>2000<\/strong>,\u00a0<em>104<\/em>, 121-129.<\/p>\n<p><strong>24.<\/strong>\u00a0 Woo, T. K.;\u00a0 Ziegler, T.\u00a0 \u201cThe 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\u201d,\u00a0<em>J. Organometallic Chem.<\/em>\u00a0<strong>1999<\/strong>, 591, 204-213.\u00a0 (invited paper for special issue on Organometallic Chemistry with N and O Pi-Donor Ligands)<\/p>\n<p><strong>23.<\/strong>\u00a0 Woo, T. K.; Margl, P. M.;\u00a0 Deng, L.; Cavallo, L.;<strong>\u00a0<\/strong>Ziegler, T. \u201cTowards More Realistic Molecular Modeling of Homogenous Catalysis by Density Functional Theory:\u00a0 Combined QM\/MM and\u00a0<em>ab initio<\/em>\u00a0Molecular Dynamics Methods\u201d\u00a0<em>Catalysis Today\u00a0<\/em><strong>1999<\/strong>,\u00a0<em>50<\/em>, 479-500.<em>\u00a0\u00a0<\/em><\/p>\n<p><strong>22.<\/strong>\u00a0 Woo, T. K.; Margl, P. M.;\u00a0 Deng, L.; Cavallo, L.;<strong>\u00a0<\/strong>Ziegler, T. \u201cCombined QM\/MM and Ab Initio Molecular Dynamics Modeling of Homogeneous Catalysis\u201d in\u00a0<em>ACS Symposium Series 721:\u00a0 Transition State Modeling for Catalysis<\/em>\u00a0 Truhlar, D. G.; Morokuma, K (Eds.), American Chemical Society, Washington, DC.\u00a0<strong>1999<\/strong>.\u00a0 pp 173-186.<\/p>\n<p><strong>21.<\/strong>\u00a0 Woo, T. K.; Cavallo, L.; Ziegler, T. \u201cImplementation of the IMOMM Methodology for Performing Combined QM\/MM Molecular Dynamics Simulations and Frequency Calculations.\u201d\u00a0\u00a0<em>Theoretical Chemistry Accounts<\/em>\u00a0<strong>1998<\/strong>,<em>100<\/em>, 307-313.<\/p>\n<p><strong>20.\u00a0\u00a0<\/strong>Margl, P. M.; Woo, T. K.; Ziegler, T.\u00a0 \u201cPotential Catalyst Deactivation Reaction in Homogeneous Ziegler-Natta Polymerization of Olefins:\u00a0 Formation of an Allyl Intermediate\u201d\u00a0<em>Organometallics<\/em>\u00a0<strong>1998<\/strong>,\u00a0<em>17<\/em>, 4997-5002.<\/p>\n<p><strong>19.<\/strong>\u00a0 Cavallo, L.; Woo, T. K.; Ziegler, T. \u201cA Combined QM\/MM Study of Ligand Substitution Enthalpies in The L2Fe(CO3), RuCpL2Cl and RuCp*L2Cl Systems.\u201d\u00a0<em>Can. J. Chem.<\/em>\u00a0<strong>1998<\/strong>,\u00a0<em>76<\/em>, 1457.<\/p>\n<p><strong>18.<\/strong>\u00a0 Deng, L; Ziegler, T.; Woo, T. K.; Margl, P. M.;\u00a0 Fan, L.\u00a0\u00a0 \u201cComputer Design of Living Olefin Polymerization Catalyst:\u00a0 A combined Density Functional Theory and Molecular Mechanics Study on Polymerization of Ethylene by Chelating Diamide Complexes of Titanium, Zirconium and Hafnium.\u201d\u00a0\u00a0<em>Organometallics<\/em>\u00a0<strong>\u00a01998<\/strong>,\u00a0<em>17<\/em>, 3240-3253.<\/p>\n<p><strong>17.<\/strong>\u00a0 Margl, P.M.;\u00a0 Woo, T.K., Bl\u00f6chl, P. E. and Ziegler, T. \u201cEvidence for a Stable Ti(IV) Metallocene Dihydrogen Complex from ab initio Molecular Dynamics\u201d,\u00a0<em>J. Am. Chem. Soc.<\/em>,\u00a0<strong>1998<\/strong>,\u00a0<em>120<\/em>, 2174-2175.<\/p>\n<p><strong>16.<\/strong>\u00a0 Woo, T. K.; Margl, P. M.; Deng, L; Ziegler, T.\u00a0\u201dA Combined Car-Parrinello QM\/MM Implementation for the<em>Ab Initio<\/em><strong>\u00a0<\/strong>Molecular Dynamics Simulations Of Transition Metal Catalysis.\u201d in\u00a0<em>ACS Symposium Series 712:\u00a0 Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Methods<\/em>\u00a0 Gao, J.; Thompson, M. (Eds.), American Chemical Society, Washington, DC.\u00a0<strong>1998<\/strong>.\u00a0 pp. 128-147.<\/p>\n<p><strong>15.<\/strong>\u00a0 Woo, T. K.; Margl, P. M.; Bl\u00f6chl, P. E.;\u00a0 Ziegler, T.\u00a0 \u201cA Combined Car-Parrinello QM\/MM Implementation For\u00a0<em>Ab Initio<\/em>\u00a0Molecular Dynamics Simulations of Extended Systems:\u00a0 Application to Transition Metal Catalysis.\u201d\u00a0\u00a0<em>J. Phys. Chem. B<\/em>\u00a0<strong>1997<\/strong>,\u00a0<em>101<\/em>, 7879-7881.<\/p>\n<p><strong>14.<\/strong>\u00a0 Deng, L.; Woo, T. K.; Cavallo, L.; Margl, P. M.; Ziegler, T. \u201cThe Role of Bulky Substituents in Brookhart-type Ni(II) Diimine Polymerization Catalysts:\u00a0 A Combined Molecular Mechanics and Density Functional Study.\u201d\u00a0\u00a0<em>J. Am. Chem. Soc.<\/em>\u00a0<strong>1997<\/strong>,\u00a0<em>119<\/em>, 6177-6186.<\/p>\n<p><strong>13.<\/strong>\u00a0 Woo, T. K.; Margl, P. M.; Bl\u00f6chl, P. E.;\u00a0 Ziegler, T.\u00a0 \u201cA Combined Static and Dynamic Density Functional Study of the Ti(IV) Constrained Geometry Catalyst (CpSiH2NH)Ti-R+.\u00a0 2. Chain Termination and Long Chain Branching.\u201d\u00a0<em>Organometallics<\/em>\u00a0<strong>1997<\/strong>,\u00a0<em>16<\/em>, 3454-3468.<\/p>\n<p><strong>12.<\/strong>\u00a0 Woo, T. K.; Fan, L.; Ziegler, T.\u00a0 \u201cA Combined Density Functional and Molecular Mechanics Study Of Olefin Polymerization by Metallocene Catalysts.\u201d in\u00a0<em>Ziegler Catalysts:\u00a0 Recent Scientific Innovations and Technological Improvements<\/em>.\u00a0 Fink, G; M\u00fclhaupt, R.; Brintzinger, H. H. (eds.), Springer-Verlag, Berlin,\u00a0<strong>1996<\/strong>. pp. 291-315.<\/p>\n<p><strong>11.<\/strong>\u00a0 Woo, T. K.; Margl, P. M.; Lohrenz, J. C. W.; Bloechl, P. E.; Ziegler, T. \u201cCombined Static and Dynamic Density Functional Study of the Ti(IV) Constrained Geometry Catalyst (CpSiH2NH)TiR+. 1. Resting States and Chain Propagation\u201d \u00a0<em>J. Am. Chem. Soc.<\/em>\u00a0\u00a0<strong>1996<\/strong>,\u00a0<em>118<\/em>, 13021-13030.<\/p>\n<p><strong>10.<\/strong>\u00a0 Woo, T. K.; Fan, L.; Ziegler, T. \u201cA combined density functional and molecular mechanics study on olefin polymerization by metallocene catalysts\u201d\u00a0\u00a0<em>Ziegler Catal.<\/em>\u00a0<strong>1995<\/strong>, 291-315.<\/p>\n<p><strong>9.<\/strong>\u00a0 Lohrenz, J. C. W.; Woo, T. K.; Ziegler, T.\u00a0 \u201cA Density Functional Study on the Origin of the Propogation Barrier in the Homogeneous EthylenePolymerization with Kaminsky-Type Catalysts\u201d\u00a0<em>J. Am. Chem. Soc.\u00a0<\/em><strong>1995<\/strong>,<em>117<\/em>, 12793.<\/p>\n<p><strong>8.<\/strong>\u00a0 Lohrenz, J. C. W.; Woo, T. K.; Fan, L.; Ziegler, T.\u00a0 \u201cA 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\u201d\u00a0<em>J. Organomet. Chem.<\/em>\u00a0<strong>1995<\/strong>,\u00a0<em>497<\/em>, 91-104.<\/p>\n<p><strong>7.<\/strong>\u00a0 Fan, L.; Harrison, D.; Deng, L.; Woo, T. K.; Swerhone, D.; Ziegler, T. \u201cA Density Functional Study on Olefin Insertion and Hydrogen Transfer in the Reaction between Cl2Ti+-ethyl and Ethylene.\u00a0 Possible Implications for the Stereochemistry and Chain Termination in Olefin Polymerization\u201d\u00a0<em>Can. J. Chem.<\/em>,\u00a0<strong>1995<\/strong>,\u00a0<em>73<\/em>, 989-998.<\/p>\n<p><strong>6.<\/strong>\u00a0 Fan, L.; Harrison, D.; Woo, T. K.; Ziegler, T.\u00a0 \u201cA 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\u201d\u00a0<em>Organometallics<\/em>\u00a0<strong>1995<\/strong>,\u00a0<em>14<\/em>, 2018-2026.<\/p>\n<p><strong>5.<\/strong>\u00a0 Folga, E.; Woo, T. K.; Ziegler, T.\u00a0 \u201cA Density Functional Study on [2+2] Addition Reactions in Organometallic Chemistry\u201d in\u00a0<em>Theoretical Aspects Of Homogeneous Catalysis<\/em>, P.W.N.M. van Leeuwen et al. (eds.), Kluwer Academic Publishers, Dordrecht, the Netherlands,\u00a0<strong>1995<\/strong>. pp. 115-165.<\/p>\n<p><strong>4.<\/strong>\u00a0 Woo, T. K.; Fan, L.; Ziegler, T. \u201cA Density Functional\u00a0 Study of Chain Growing and Chain Terminating\u00a0 Steps in Olefin Polymerization by\u00a0 Metallocene\u00a0 and Constrained Geometry Catalysts\u201d\u00a0<em>Organometallics<\/em>\u00a0<strong>1994<\/strong>,\u00a0<em>13<\/em>, 2252-2261.<\/p>\n<p><strong>3.<\/strong>\u00a0 Woo, T.K.; Ziegler, T. \u201cA Simple Representation of Steric Bulk for Ligands by a Modified van der Waals Energy Expression\u201d\u00a0<em>Inorg. Chem.<\/em>\u00a0<strong>1994<\/strong>,\u00a0<em>33<\/em>, 1857-1863.<\/p>\n<p><strong>2.<\/strong>\u00a0 Woo, T. K.; Fan, L.; Ziegler, T. \u201cA Density Functional Study of the Insertion Step in Olefin Polymerization by\u00a0 Metallocene and Constrained-Geometry Catalysts\u201d\u00a0<em>Organometallics<\/em>\u00a0<strong>1994<\/strong>,\u00a0<em>13<\/em>, 432-433.<em>\u00a0(communication)<\/em><\/p>\n<p><strong>1.<\/strong>\u00a0 Woo, T. K.; Folga, E.; Ziegler, T.\u00a0\u201cA Density Functional Study of Acetylene Metathesis Catalyzed by High Oxidation State Molybdenum and Tungsten Carbyne Complexes\u201d\u00a0<em>Organometallics<\/em>,\u00a0<strong>1993<\/strong>,\u00a0<em>12<\/em>, 1289-1298.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Highlighted Publications White, A. et al.\u00a0 &#8220;High structural error rates in MOF databases used in data driven workflows identified via a novel metal oxidation state-based method&#8221;, J. Am. Chem. Soc., 2025, 147, 17579\u201317583. \u00a0link Lin, J-B. et al. &#8220;A scalable metal-organic framework as a durable physisorbant for carbon dioxide capture&#8221; Science, 2021, 374, 6574. link [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":485,"menu_order":1,"comment_status":"closed","ping_status":"closed","template":"template-full-width.php","meta":{"footnotes":""},"class_list":["post-483","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"http:\/\/titan.chem.uottawa.ca\/index.php?rest_route=\/wp\/v2\/pages\/483","targetHints":{"allow":["GET"]}}],"collection":[{"href":"http:\/\/titan.chem.uottawa.ca\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"http:\/\/titan.chem.uottawa.ca\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"http:\/\/titan.chem.uottawa.ca\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"http:\/\/titan.chem.uottawa.ca\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=483"}],"version-history":[{"count":278,"href":"http:\/\/titan.chem.uottawa.ca\/index.php?rest_route=\/wp\/v2\/pages\/483\/revisions"}],"predecessor-version":[{"id":3387,"href":"http:\/\/titan.chem.uottawa.ca\/index.php?rest_route=\/wp\/v2\/pages\/483\/revisions\/3387"}],"up":[{"embeddable":true,"href":"http:\/\/titan.chem.uottawa.ca\/index.php?rest_route=\/wp\/v2\/pages\/485"}],"wp:attachment":[{"href":"http:\/\/titan.chem.uottawa.ca\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=483"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}