{"id":11,"date":"2024-11-02T16:24:20","date_gmt":"2024-11-02T16:24:20","guid":{"rendered":"https:\/\/cermm.concordia.ca\/ghp\/?page_id=11"},"modified":"2025-12-18T13:48:05","modified_gmt":"2025-12-18T13:48:05","slug":"publications","status":"publish","type":"page","link":"https:\/\/cermm.concordia.ca\/ghp\/publications\/","title":{"rendered":"Publications"},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-page\" data-elementor-id=\"11\" class=\"elementor elementor-11\">\n\t\t\t\t<div class=\"elementor-element elementor-element-4c18ee8b e-flex e-con-boxed e-con e-parent\" data-id=\"4c18ee8b\" data-element_type=\"container\">\n\t\t\t\t\t<div class=\"e-con-inner\">\n\t\t\t\t<div class=\"elementor-element elementor-element-5cd1d87a elementor-widget elementor-widget-text-editor\" data-id=\"5cd1d87a\" data-element_type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t<p><span style=\"color: #000000;\"><!-- wp:paragraph --><\/span><\/p>\n<ol class=\"wp-block-list\">\n<li>Ameer Farithkhan, Jae-Hyun Kim, Mehdi Shamekhi, Alireza Razazzadeh, Myung-Jin Jung, Hao Van Bui, Gilles H Peslherbe, Jong-Seong Bae, Se-Hun Kwon, &#8220;Morphological and electronic engineering of Co (OH)2\/Ce (OH)3 electrocatalyst on ALD-enabled MgO modified carbon cloth electrode for glucose oxidation-coupled water splitting&#8221;, Chemical Engineering Journal Advances, <strong>25 <\/strong>(2026)<\/li>\n<li><span class=\"comma__item\"><span class=\"hlFld-ContribAuthor\">Arash Toghraei<span class=\"comma-separator\">,\u00a0<\/span><\/span><\/span><span class=\"comma__item\"><span class=\"hlFld-ContribAuthor\">Mehdi\u00a0<span class=\"single_highlight_class\">Shamekhi<\/span><span class=\"comma-separator\">,\u00a0<\/span><\/span><\/span><span class=\"comma__item\"><span class=\"hlFld-ContribAuthor\">Gilles H. Peslherbe<span class=\"comma-separator\">,\u00a0<\/span><\/span><\/span><span class=\"comma__item\"><span class=\"comma__item\"><span class=\"hlFld-ContribAuthor\">Daniel Guay, &#8220;<\/span><\/span><\/span>Ag<sub>3<\/sub>Sn Alloy for Nitrogen Electroreduction: False Positives and Theoretical Basis of Inactivity<span style=\"font-size: 16px;\">&#8220;, ChemCatChem, <em>in press <\/em>(2025)<\/span><\/li>\n<li><span class=\"bold\">Samira Norouzi<\/span>, <span class=\"bold\">Noah Nahmiach<\/span>, <span class=\"bold\">German Perez<\/span>, <span class=\"bold\">Ying Zhu<\/span>, <span class=\"bold\">Gilles H. Peslherbe<\/span>, <span class=\"bold\">Derek C. G. Muir<\/span><span class=\"bold\"> and <\/span> <span class=\"bold\">Xianming Zhang, &#8220;<\/span><span class=\"title_heading\">Molecular docking for screening chemicals of environmental health concern: insight from a case study on bisphenols<\/span><span class=\"bold\">&#8220;, <\/span>Environmental Science: Processes &amp; Impacts,<em> in press<\/em> (2025)<\/li>\n<li><span class=\"hlFld-ContribAuthor\" tabindex=\"0\" data-id=\"article_author_info\">Jihane Khalifa, <\/span><span class=\"hlFld-ContribAuthor\" tabindex=\"0\" data-id=\"article_author_info\">Ridwan Sulaimon, <\/span><span class=\"hlFld-ContribAuthor\" tabindex=\"0\" data-id=\"article_author_info\">M\u00e9lanie C\u00f4t\u00e9-Cyr, <\/span><span class=\"hlFld-ContribAuthor\" tabindex=\"0\" data-id=\"article_author_info\">Phuong Trang Nguyen, <\/span><span class=\"hlFld-ContribAuthor\" tabindex=\"0\" data-id=\"article_author_info\">Gilles H. Peslherbe, <\/span><span class=\"hlFld-ContribAuthor\" tabindex=\"0\" data-id=\"article_author_info\">Steve Bourgault<\/span> and <span class=\"hlFld-ContribAuthor\" tabindex=\"0\" data-id=\"article_author_info\"><span class=\"hlFld-ContribAuthor\" tabindex=\"0\" data-id=\"article_author_info\">Roger Gaudreault, &#8220;<\/span><\/span>\n<p class=\"article_header-title\" tabindex=\"0\"><span class=\"hlFld-Title\">Polyphenolic Gallotannins 1,3,6-Tri-O-galloyl-\u03b2-<span class=\"smallcaps smallerCapital\">d<\/span>-glucose and Corilagin Attenuate IAPP Amyloid Formation and Cytotoxicity by Primarily Targeting Secondary Nucleation&#8221;, Biochemistry, <em>in press<\/em> (2025)<\/span><\/p>\n<\/li>\n<li>Hasmat Khan, Alireza Razazzadeh, Mehdi Shamekhi, Gilles H. Peslherbe, Myung-Jin Jung, Susanta Bera, and Se-Hun Kwon, &#8220;Tuning Bifunctional Properties of \u03b1 Fe2O3\/Fe2TiO5\/Pt Heterojunction Photoelectrode for Light-Induced Water Oxidation and Oxygen Reduction Activity&#8221;, Journal of Materials Chemistry A, <em>in press (2025).<\/em><\/li>\n<li>Mehdi Shamekhi, Arash Toghraei, Daniel Guay and Gilles H. Peslherbe, &#8220;High-throughput screening and DFT characterization of bimetallic alloy catalysts for the nitrogen reduction reaction&#8221;, Physical Chemistry Chemical Physics, <em>in press (2025)<\/em>.<\/li>\n<li>Kadambari Bairagi, Mehdi Shamekhi, Ioanna Tountas, Natasha Letourneau, Gilles H. Peslherbe, Alisa Piekny, Jung Kwon Oh, &#8220;Development of Dual Acid\/Visible Light-Degradable Core- Crosslinked Nanogels with Extended Conjugate Aromatic Imines for Enhanced Drug Delivery&#8221;, Journal of Materials Chemistry B, <em>in press (2025)<\/em>.<\/li>\n<li><span id=\"top\"><span class=\"bold\">Nazli Jodaeeasl<\/span>, <span class=\"bold\"> Shiliang Wang<\/span>, <span class=\"bold\"> Anguang Hu <\/span><span class=\"bold\">and <\/span> <span class=\"bold\"> Gilles H. Peslherbe, &#8220;Comprehensive DFT Investigation of Small-Molecule adsorption on the Paradigm M-MOF-74 Family of Metal-Organic Frameworks&#8221;, <strong>27<\/strong>, 3068-3082 (2025)<\/span><\/span><\/li>\n<li>Vinod Parmar, Esam A. Orabi, Ann M. English and Gilles H. Peslherbe, &#8220;Modeling predicts facile release of nitrite but not nitric oxide from the thionitrate CH3SNO2 with relevance to nitroglycerin bioactivation&#8221;, scientific reports, <strong>14, <\/strong>31552 (2024)<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Zhao Yang, Twinkal Patel, Anna Thinphang-Nga, Ameer Nizami,* Junyoung Park, Zhibin Ye, Hyun Wook Jung, Raynald Gauvin, Gilles H. Peslherbe, Jung Kwon Oh and Xia Li, \u201cNanoscale Encapsulation of Sulfur Cathodes via Self-Healing and Polar Synergistic Multifunctional Coating for High-Performance Li-S Batteries\u201d, <em>ACS Applied Nano Materials<\/em>, <strong>7<\/strong> 26445-26456 (2024).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Sina Pourebrahimi,* Alex De Visscher and Gilles H. Peslherbe, \u201cDFT Investigation of Pt-doped CTF-1 Covalent Triazine Frameworks for Adsorption and Sensing of SF<sub>6<\/sub> Decomposition Products\u201d, <em>Surfaces and Interfaces<\/em> <strong>49<\/strong>, 104404 (2024).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Devi Soorya Narayana Sasikumar, Premkumar Thiruselvam, Vino Sundararajan, Radhika Ravindran, Shoba Gunasekaran, Deepa Madathil, Satyavani Kaliamurthi,* Gilles H. Peslherbe, Gurudeeban Selvaraj,* Sajitha Lulu Sudhakaran, \u201cInsights into Dietary Phytochemicals Targeting Parkinson&#8217;s Disease Key Genes and Pathways: A Network Pharmacology Approach\u201d, <em>Computers in Biology and Medicine<\/em> <strong>172<\/strong>, 108195 (2024).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Maria Shadrina,* Julie Laterreur, Gilles H. Peslherbe and Ann M. English, \u201cHemoglobin&#8217;s \u03b2-subunit is Primed to Synergize Oxygen Delivery with Nitric Oxide-mediated Increased Blood Flow\u201d, <em>Journal of Porphyrins and Phtalocyanines <\/em><strong>28<\/strong>, 370-382 (2024).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Sina Pourebrahimi,* Majid Pirooz, Alex De Visscher and Gilles H. Peslherbe, \u201cHighly Efficient and Reversible Iodine Capture Utilizing Amorphous Conjugated Covalent Triazine-Based Porous Polymers: Experimental and Computational Studies\u201d, <em>Journal of Environmental Chemical Engineering<\/em> <strong>10<\/strong>, 107805 (2022).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Satyavani Kaliamurthi,* Gurudeeban Selvaraj,* Chandrabose Selvaraj, Sanjeev Kumar Singh, Dong-Qing Wei and Gilles H. Peslherbe, \u201cStructure-based Virtual Screening Reveals Ibrutinib and Zanubrutinib as Potential Repurposed Drugs against COVID-19\u201d, <em>International Journal of Molecular Sciences<\/em> <strong>22<\/strong>, 7071-7092 (2021).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Philippe Archambault,* Yin Wei and Gilles H. Peslherbe, \u201cDensity-Functional Theory Studies of Vanadium Oxide Clusters and their Cations\u201d, invited article for the Fernand Spiegelman special issue of <em>Theoretical Chemistry Accounts<\/em> <strong>140<\/strong>, 121 (2021).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Gurudeeban Selvaraj,* Satyavani Kaliamurthi,* Gilles H. Peslherbe and Dong-Qing Wei, \u201cAre the Allergic Reactions of COVID-19 Vaccines Caused by mRNA Constructs or Nanocarriers? Immunological Insights\u201d, <em>Interdisciplinary Sciences: Computational Life Sciences<\/em> <strong>13<\/strong>, 344\u2013347 (2021).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Gurudeeban Selvaraj,* Satyavani Kaliamurthi,* Gilles H. Peslherbe and Dong-Qing Wei, \u201cApplication of Artificial Intelligence in Drug Repurposing: A mini-Review\u201d, <em>Current Chinese Science <\/em><strong>1<\/strong>, 333-345 (2021).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Satyavani Kaliamurthi,* Gurudeeban Selvaraj,* Gilles H. Peslherbe and Dong-Qing Wei, \u201cIdentifying Potential Drug Targets and Candidate Drugs for COVID-19: Biological Networks and Structural Modeling Approaches\u201d, <em>F1000 Research<\/em> (2021).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Hang Hu* and Gilles H. Peslherbe, \u201cAccurate Mechanical and Electronic Properties of Spinel Nitrides from Density-Functional Theory\u201d, <em>Journal of Physical Chemistry C <\/em><strong>125<\/strong>, 8927-8937 (2021).<em><strong> Selected for the cover of the journal issue.<\/strong><\/em><\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Siyuan Huang, Yong-Kai Wei, Satyavani Kaliamurthi,* Yanghui Cao, Asma S. Nangraj, Xin Sui, Dan Chu, Huan Wang, Dong-Qing Wei, Gilles H. Peslherbe, Gurudeeban Selvaraj* and Jiang Shi, \u201cCirculating miR-1246 Targeting UBE2C, TNNI3, TRAIP, UCHL1 Genes, and Key Pathways as a Potential Biomarker for Lung Adenocarcinoma: Integrated Biological Network Analysis\u201d, <em>Journal of Personalized Medicine<\/em> <strong>10<\/strong>, 162 (2020).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Esam Orabi* and Gilles H. Peslherbe, \u201cComputational Insight into Hydrogen Persulfide and a New Additive Model for Chemical and Biological Simulations\u201d, <em>Physical Chemistry<\/em> <em>Chemical Physics<\/em> <strong>21<\/strong>, 15988-16004 (2019). <em><strong>Selected for the 2019 PCCP HOT Articles thematic issue.<\/strong><\/em><\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Bilkiss Issack* and Gilles H. Peslherbe, \u201cAccuracy and Precision of Simulated Free Energies: Water Permeation of Hydrated DPPC Bilayers as a Paradigm\u201d, invited article in the <em>Water <\/em>special issue, <em>Molecular Simulation<\/em> <strong>45<\/strong>, 466-473 (2019).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Jithin J. Varghese, Bharathi Saravanan, Holger Vach, Gilles H. Peslherbe, Samir H. Mushrif, \u201cFirst-Principles Investigation of the Coupling-Induced Dissociation of Methane and its Transformation to Ethane and Ethylene\u201d, <em>Chemical Physics Letters<\/em> <strong>708<\/strong>, 21-27 (2018).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Lauralicia Sacre, Derek K. O\u2019Flaherty, Philippe Archambault,* William Copp, Gilles H. Peslherbe, Heidi M. Muchall and Christopher J. Wilds, \u201cO<sup>4<\/sup>-Alkylated-2-deoxyuridine Repair by O<sup>6<\/sup>-alkylguanine DNA Alkyltransferase is Augmented by a C5-Fluorine Modification\u201d, <em>ChemBioChem<\/em> <strong>19<\/strong>, 575-582 (2018).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Soran Jahangiri,* Qadir K. Timerghazin,* Heng Jiang, Gilles H. Peslherbe and Ann M. English, &#8220;Dramatic C-C Bond Activation on Protonation of the Persistent Nitroxyl Radical TEMPO<sup>\uf0b7<\/sup>&#8220;, invited article for the Terry McMahon special issue of <em>the International Journal of Mass Spectrometry<\/em> <strong>429<\/strong>, 182-188 (2018).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Grygoriy A. Dolgonos* and Gilles H. Peslherbe, \u201cCan two H<sub>2<\/sub> Molecules be Inserted into C<sub>60<\/sub> &#8211; an Accurate First-Principles Exploration of Structural, Energetic and Vibrational Properties of the 2H<sub>2<\/sub>@C<sub>60<\/sub> Complex\u201d, <em>Chemical Physics Letters<\/em> <strong>663<\/strong>, 104-110 (2016).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Oleksiy V. Khavryuchenko* and Gilles H. Peslherbe, \u201cSpin Catalysis over Conductive Solids: Enhancing the Rate of Model C-C Bond Cracking over Carbon Nanoparticles, <em>ChemCatChem <\/em><strong>8<\/strong>, 3156-3160 (2016).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Anthony A. Noce* and Gilles H. Peslherbe, \u201cTransitioning to a Hydrogen Economy: Kinetic Isotope Effects of Stratospheric Monodeuterated Hydrogen Accumulation\u201d, <em>International Journal of Hydrogen Energy <\/em><strong>41<\/strong>, 15373-15387 (2016).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Maria Shadrina,* Ann M. English and Gilles H. Peslherbe, \u201cBenchmarking Rapid TLES Simulations of Gas Diffusion in Proteins: Mapping O<sub>2<\/sub> Migration and Escape in Myoglobin as a Case Study\u201d, <em>Journal of Chemical Theory and Computation<\/em><strong> 12<\/strong>, 2038-2046 (2016).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Maria Shadrina,* Gilles H. Peslherbe and Ann M. English, \u201cO<sub>2 <\/sub>and Water Migration Pathways between the Solvent and Heme Pockets of Hemoglobin with Open and Closed Conformations of the Distal HisE7\u201d, <em>Biochemistry<\/em><strong> 54<\/strong>, 5279-5289 (2015).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Maria Shadrina,* Gilles H. Peslherbe and Ann M. English, \u201cQuaternary-Linked Changes in Structure and Dynamics That Modulate O<sub>2<\/sub> Migration within Hemoglobin&#8217;s Gas Diffusion Tunnels\u201d, <em>Biochemistry <\/em><strong>54<\/strong>, 5268-5278 (2015).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Chun C. Mak* and Gilles H. Peslherbe, \u201cNew Developments in First-Principles Excited-State Dynamics Simulations: Unveiling the Solvent-Specificity of Excited Anionic Cluster Relaxation and Electron Solvation\u201d, invited article in the <em>Recent Advances in the Molecular Simulation of Chemical Reactions <\/em>special issue, <em>Molecular Simulation<\/em> <strong>41<\/strong>, 156-167 (2015).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Oleksiy V. Khavryuchenko,* Lidong Wang, Dariusz Mitoraj, Gilles H. Peslherbe and Radim Beranek, \u201cEnabling Visible-Light Water Photooxidation by Coordinative Incorporation of Co(II\/III) Cocatalytic Sites into Organic-Inorganic Hybrids: Quantum-Chemical Modeling and Photoelectrochemical Performance\u201d, special issue honoring Rudi van Eldik, <em>Journal of Coordination Chemistry <\/em><strong>68<\/strong>, 3317-3327 (2015).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Bilkiss B. Issack* and Gilles H. Peslherbe, \u201cEffect of Cholesterol on the Thermodynamics and Kinetics of Passive Transport of Water through Lipid Membranes\u201d, special issue honoring Branka Ladanyi, <em>Journal of Physical Chemistry B <\/em><strong>119<\/strong>, 9391-9400 (2015).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Oleksiy V. Khavryuchenko,* Gilles H. Peslherbe and Frank Hagelberg, \u201cA Spin Filter Circuit Design Based on a Finite Single-Walled Carbon Nanotube of the Zigzag Type\u201d, <em>Journal of Physical Chemistry C <\/em><strong>119<\/strong>, 3740-3745 (2015).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Soran Jahangiri,* Val\u00e9ry Legris-Falardeau* and Gilles H. Peslherbe, \u201cComputational Investigation of the Hydration of Alkyl Diammonium Cations in Water Clusters\u201d, <em>Chemical Physics Letters <\/em><strong>621<\/strong>, 85-90 (2015).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Grygoriy Dolgonos* and Gilles H. Peslherbe, \u201cEncapsulation of Diatomic Molecules in Fullerene C<sub>60<\/sub>: Implications for their Main Properties\u201d,<em> Physical Chemistry Chemical Physics <\/em><strong>16<\/strong>, 26294-26305 (2014).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Soran Jahangiri,* Lemin Cai* and Gilles H. Peslherbe, \u201cPerformance of Density-Functional Tight-Binding Models in Describing Hydrogen-Bonded Anionic-Water Clusters\u201d, <em>Journal of Computational Chemistry<\/em> <strong>35<\/strong>, 1707-1715 (2014). <em><strong>Selected for the cover of the journal issue.<\/strong><\/em><\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Oleksiy V. Khavryuchenko,* Volodymyr D. Khavryuchenko and Gilles H. Peslherbe, \u201cDensity Functional Theory versus Complete Active Space Self-Consistent Field Investigation of the Half-Metallic Character of Graphite-Like and Amorphous Carbon Nanoparticles\u201d, <em>Journal of Physical Chemistry A<\/em> <strong>118<\/strong>, 7052-7057 (2014).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Chun C. Mak* and Gilles H. Peslherbe, \u201cRelaxation Pathways of Photoexcited Iodide-Methanol Clusters: A Computational Investigation\u201d, <em>Journal of Physical Chemistry A<\/em> <strong>118<\/strong>, 4494-4501 (2014).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Chun C. Mak,* Qadir K. Timerghazin* and Gilles H. Peslherbe, \u201cPhotoexcitation and Charge-Transfer-to-Solvent Relaxation Dynamics of the I<sup>\u2013<\/sup>(CH<sub>3<\/sub>CN) Complex\u201d, special issue honoring Joel Bowman, <em>Journal of Physical Chemistry A<\/em> <strong>117<\/strong>, 7595-7605 (2013).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Soran Jahangiri,* Grygoriy A. Dolgonos,* Thomas Frauenheim and Gilles H. Peslherbe, \u201cParameterization of New Elements for Self-Consistent-Charge Density-Functional Tight-Binding: Investigation of Halide Hydration\u201d, <em>Journal of Chemical Theory and Computation<\/em> <strong>9<\/strong>, 3321-3332 (2013).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Soran Jahangiri,* Sean M. Mercer, Philip G. Jessop and Gilles H. Peslherbe, \u201cComputational Investigation of the Hydration of Alkyl Diammonium Chlorides and their Effect on THF\/Water Phase Separation\u201d, <em>Journal of Physical Chemistry B<\/em> <strong>26<\/strong>, 8010-8017 (2013).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Lei Zhang,* Heidi M. Muchall and Gilles H. Peslherbe, \u201cSubstituent Effects in the Absorption Spectra of Phenol Radical Species: Origin of the Red Shift Caused by 3,5-dimethoxyl Substitution\u201d, <em>Photochemistry and Photobiology <\/em><strong>89<\/strong>, 536-544 (2013).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Oleksiy V. Khavryuchenko,* Nataliya V. Stus and Gilles H. Peslherbe, \u201cStructural and Spin Properties of (PO<sub>2<\/sub>)<sub>4<\/sub>(WO<sub>3<\/sub>)<sub>8<\/sub> Model Bronzes from Density-Functional Theory Calculations\u201d, <em>Solid State Communications <\/em><strong>152<\/strong>, 2138-2141 (2012).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Pradeep R. Varadwaj,* Arpita Varadwaj and Gilles H. Peslherbe, \u201cAn Electronic Structure Theory Investigation of the Physical Chemistry of the Intermolecular Complexes of Cyclopropenylidene with Hydrogen Halides\u201d, <em>Journal of Computational Chemistry<\/em><strong> 33<\/strong>, 2073-2082 (2012).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Maria Shadrina,* Ann M. English and Gilles H. Peslherbe, \u201cEffective Simulations of Gas Diffusion Through Kinetically Accessible Tunnels in Multisubunit Proteins: O<sub>2<\/sub> Pathways and Escape Routes in T-state Deoxyhemoglobin\u201d, <em>Journal of the American Chemical Society <\/em><strong>134<\/strong>, 11177-11184 (2012).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Chun C. Mak,* Qadir K. Timerghazin* and Gilles H. Peslherbe, \u201cPhotoinduced Electron Transfer and Solvation Dynamics in Aqueous Clusters: Comparison of the Photoexcited Iodide-Water Pentamer and the Water Pentamer Anion\u201d, special issue on Ultrafast Chemical Dynamics, <em>Physical Chemistry Chemical Physics<\/em><strong> 14<\/strong>, 6250-6258 (2012).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Sean M. Mercer, Tobias Robert, Daniel V. Dixon, Chien-Shun Chen, Zahra G. Rahami, Jitendra R. Harjani, Soran Jahangiri,* Gilles H. Peslherbe and Philip G. Jessop, \u201cDesign, Synthesis, and Solution Behavior of Small Polyamines as Switchable Water Additives\u201d, <em>Green Chemistry<\/em><strong> 14<\/strong>, 832-839 (2012).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Qadir K. Timerghazin,* Inessa Rizvi* and Gilles H. Peslherbe, \u201cCan a Dipole-Bound Electron Form a Pseudo-Atom? An Atoms-In-Molecules Study of the Hydrated Electron\u201d, special issue honoring Richard Bader, <em>Journal of Physical Chemistry A<\/em> <strong>115<\/strong>, 13201-13209 (2011).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Pradeep R. Varadwaj,* Arpita Varadwaj, Gilles H. Peslherbe and Helder M. Marques, \u201cA Conformational Analysis of 18-Azacrown-6 and its Bonding With Late First Transition Series Divalent Metals: Insight from DFT Combined with NPA and QTAIM Analyses\u201d, special issue honoring Richard Bader, <em>Journal of Physical Chemistry A<\/em> <strong>115<\/strong>, 13180-13190 (2011).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Oleksiy V. Khavryuchenko,* Volodymyr D. Khavryuchenko, Vladyslav V. Lisnyak and Gilles H. Peslherbe, \u201cA Density-Functional Theory Investigation of the Electronic Structure of the Active Carbon Graphite-like and Amorphous Domains\u201d, <em>Chemical Physics Letters<\/em> <strong>513<\/strong>, 261-266 (2011).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Grygoriy A. Dolgonos* and Gilles H. Peslherbe, \u201cConventional and Density-Fitting Local M\u00f8ller-Plesset Theory Calculations of C<sub>60<\/sub> and its Endohedral H<sub>2<\/sub>@C<sub>60<\/sub> and 2H<sub>2<\/sub>@C<sub>60<\/sub> Complexes\u201d, <em>Chemical Physics Letters<\/em> <strong>513<\/strong>, 236-240 (2011).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Tao-Nhan V. Nguyen,* Qadir K. Timerghazin,* Holger Vach and Gilles H. Peslherbe, \u201cMechanically-Induced Generation of Highly Reactive Excited-State Oxygen Molecules in Clusters\u201d, <em>Journal of Chemical Physics<\/em> <strong>134<\/strong>, 064305 (2011).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Lei Zhang,* Gilles H. Peslherbe and Heidi M. Muchall, \u201cA General Measure of Conjugation in Biphenyls and Their Radical Cations\u201d, special issue Honoring Russ Boyd, <em>Canadian Journal of Chemistry<\/em> <strong>88<\/strong>, 1175-1185 (2010).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Samir H. Mushrif,* Alejandro D. Rey and Gilles H. Peslherbe, \u201cEnergetics and Dynamics of Hydrogen Adsorption, Desorption and Migration on a Carbon-Supported Palladium Cluster\u201d, <em>Journal of Materials Chemistry<\/em> <strong>20<\/strong>, 10503-10510 (2010).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Samir H. Mushrif,* Alejandro D. Rey and Gilles H. Peslherbe, \u201cTowards Understanding Palladium Doping of Carbon Supports: a First-Principles Molecular Dynamics Investigation\u201d, Communication, <em>Journal of Materials Chemistry<\/em> <strong>20<\/strong>, 6859-6862 (2010).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Lisandro Hern\u00e1ndez de la Pe\u00f1a* and Gilles H. Peslherbe, \u201cQuantum Effects on the Free Energy of Ionic Aqueous Clusters Evaluated by Nonequilibrium Computational Methods\u201d, <em>Journal of Physical Chemistry B<\/em> <strong>114<\/strong>, 5404-5411 (2010).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Samir H. Mushrif,* Alejandro D. Rey and Gilles H. Peslherbe, \u201cFirst-Principles Calculation of the Palladium (II) Acetylacetonate Crystal Structure\u201d, <em>Chemical Physics Letters<\/em> <strong>465<\/strong>, 63-66 (2008).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Ramses Van Zon, Lisandro Hern\u00e1ndez de la Pe\u00f1a,* Gilles H. Peslherbe and Jeremy Schofield, \u201cQuantum Free Energy Differences from Non-Equilibrium Path-Integrals I. Methods and Numerical Applications\u201d, <em>Physical Review E<\/em> <strong>78<\/strong>, 041103 (2008).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Ramses Van Zon, Lisandro Hern\u00e1ndez de la Pe\u00f1a,* Gilles H. Peslherbe and Jeremy Schofield, \u201cQuantum Free Energy Differences from Non-Equilibrium Path-Integrals II. Convergence Properties for the Harmonic Oscillator\u201d, <em>Physical Review E<\/em> <strong>78<\/strong>, 041104 (2008).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Qadir K. Timerghazin,* Ann M. English and Gilles H. Peslherbe, \u201cOn the Multi-Reference Character of S-Nitrosothiols: A Theoretical Study of HSNO\u201d, <em>Chemical Physics Letters<\/em> <strong>454<\/strong>, 24-29 (2008).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Qadir K. Timerghazin,* Gilles H. Peslherbe and Ann M. English, \u201cStructure and Stability of HSNO, the Simplest S-Nitrosothiol\u201d, <em>Physical Chemistry Chemical Physics<\/em> <strong>10<\/strong>, 1532-1539 (2008).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Denise M. Koch,* C\u00e9line Toubin,* Gilles H. Peslherbe and James T. Hynes, \u201cA Theoretical Study of the Formation of the Aminoacetonitrile Precursor of Glycine on Icy Grain Mantles in the Interstellar Medium\u201d, <em>Journal of Physical Chemistry C<\/em> <strong>112<\/strong>, 2972-2980 (2008).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Robert C. Mawhinney,* Gilles H. Peslherbe and Heidi M. Muchall, \u201cCharacterizing Nitrilimines with Nuclear Magnetic Resonance Spectroscopy. A Theoretical Study\u201d, special issue honoring Casey Hynes, <em>Journal of Physical Chemistry B<\/em> <strong>112<\/strong>, 650-655 (2008).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Denise M. Koch* and Gilles H. Peslherbe, \u201cImportance of Polarization in QM\/MM Descriptions of Excited States: NaI(H<sub>2<\/sub>O)<sub>n<\/sub> Photodissociation as a Case Study\u201d, special issue honoring Casey Hynes, <em>Journal of Physical Chemistry B<\/em> <strong>112<\/strong>, 636-649 (2008)<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Tao-Nhan V. Nguyen,* Sean R. Hughes,* Gilles H. Peslherbe, \u201cMicrosolvation of the Sodium Iodide Ion Pair in Acetonitrile Clusters: a Theoretical Study\u201d, special issue honoring Casey Hynes, <em>Journal of Physical Chemistry B<\/em> <strong>112<\/strong>, 621-635 (2008).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Qadir K. Timerghazin* and Gilles H. Peslherbe, \u201cThe Electronic Structure of the Acetonitrile and Acetonitrile Dimer Anions: A Topological Approach\u201d, special issue honoring Casey Hynes, <em>Journal of Physical Chemistry B<\/em> <strong>112<\/strong>, 520-528 (2008).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Denise M. Koch,* C\u00e9line Toubin,* Sichuan Xu,* Gilles H. Peslherbe and James T. Hynes, \u201cConcerted Proton Transfer Mechanism and Solvation Effects in the HNC-HCN Isomerization in the Interstellar Medium\u201d, <em>Journal of Physical Chemistry C<\/em> <strong>111<\/strong>, 15026-15033 (2007).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Qadir K. Timerghazin* and G. H. Peslherbe, \u201cNon-Nuclear Attractor of Electron Density as a Manifestation of the Solvated Electron\u201d, <em>Journal of Chemical Physics<\/em> <strong>127<\/strong>, 064108 (2007).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Grygoriy A. Dolgonos* and Gilles H. Peslherbe, \u201cCalculations of the C<sub>2<\/sub> Fragmentation Energies of the Higher Fullerenes C<sub>80<\/sub> and C<sub>82<\/sub>\u201d,<em> Journal of Molecular Modeling<\/em> <strong>13<\/strong>, 981-986 (2007).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Qadir K. Timerghazin,* Gilles H. Peslherbe and Ann M. English, \u201cResonance Description of S-Nitrosothiols: Insights into Reactivity\u201d, <em>Organic Letters<\/em> <strong>9<\/strong>, 3049-3052 (2007).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Holger Vach, Tao-Nhan V. Nguyen,* Qadir K. Timerghazin* and Gilles H. Peslherbe, \u201cNonadiabatic Ladder Climbing During Molecular Collisions\u201d, <em>Physical Review Letters<\/em> <strong>97<\/strong>, 143402 (2006).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Grygoriy A. Dolgonos,* Oleg Lukin, Marcus Elstner, Gilles H. Peslherbe and Jerzy Leszczynski, \u201cTowards a Reversible Isolation of a C<sub>20<\/sub> Fullerene inside a Tetraureacalix[4]arene Dimer. A Theoretical Study\u201d, <em>Journal of Physical Chemistry A<\/em> <strong>110<\/strong>, 9405-9410 (2006).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Lei Zhang,* Gilles H. Peslherbe and Heidi M. Muchall, \u201cAccurate Calculations of Ultraviolet Spectra of Substituted Phenols\u201d, <em>Photochemistry and Photobiology<\/em> <strong>82<\/strong>, 324-331 (2006).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Qadir K. Timerghazin,* Denise M. Koch* and Gilles H. Peslherbe, \u201cAccurate Ab Initio Potential for the Na<sup>+<\/sup>\u2026I<sup>\u2022<\/sup> Complex\u201d, <em>Journal of Chemical Physics<\/em> <strong>124<\/strong>, 034313 (2006).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Pascal Larr\u00e9garay* and Gilles H. Peslherbe, \u201cOn The Statistical Nature of Collision and Surface-Induced Dissociation: A Theoretical Investigation of Aluminum Clusters\u201d, special issue honoring Bill Hase, <em>Journal of Physical Chemistry A<\/em> <strong>110<\/strong>, 1658-1665 (2006).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Denise M. Koch,* Qadir K. Timerghazin,* Gilles H. Peslherbe, Branka M. Ladanyi and James T. Hynes, \u201cNonadiabatic Trajectory Studies of NaI(H<sub>2<\/sub>O)<sub>n<\/sub> Photodissociation Dynamics\u201d, special issue honoring Bill Hase, <em>Journal of Physical Chemistry A<\/em> <strong>110<\/strong>, 1438-1454 (2006).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Robert C. Mawhinney,* Heidi M. Muchall and Gilles H. Peslherbe, \u201cA Theoretical Study of Nitrilimine Cycloaddition Reactions\u201d, special issue on Reaction Mechanisms, <em>Canadian Journal of Chemistry<\/em> <strong>83<\/strong>, 1615-1625 (2005).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Paul G. Loncke* and Gilles H. Peslherbe, \u201cSubstituent Effects and the Role of Negative Hyperconjugation in Siloxycarbene Rearrangements\u201d, <em>Organic &amp; Biomolecular Chemistr<\/em>y <strong>3<\/strong>, 2191-2201 (2005).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Grygoriy A. Dolgonos* and Gilles H. Peslherbe, \u201cThe Unimolecular C<sub>2<\/sub> Fragmentation Energy of C<sub>82<\/sub>: A Computational Study\u201d, special issue honoring Bill Hase, <em>International Journal of Mass Spectrometry<\/em> <strong>241<\/strong>, 261-269 (2005).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Sean R. Hughes,* Tao-Nhan V. Nguyen,* John A. Capobianco and Gilles H. Peslherbe, \u201cA Theoretical Study of Trivalent Lanthanide Ion Microsolvation in Water Clusters from First Principles\u201d, special issue honoring Bill Hase, <em>International Journal of Mass Spectrometry<\/em> <strong>241<\/strong>, 283-294 (2005).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Grygoriy A. Dolgonos* and Gilles H. Peslherbe, \u201cA Computational Study of the C<sub>2<\/sub> Fragmentation Energy of C<sub>80<\/sub>\u201d, <em>Chemical Physics Letters<\/em> <strong>398<\/strong>, 217-223 (2004).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Robert C. Mawhinney,* Heidi M. Muchall and Gilles H. Peslherbe, \u201cThe Electronic Structure of Nitrilimines Revisited\u201d, <em>Chemical Communications<\/em> 1862-1863 (2004).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Paul G. Loncke* and Gilles H. Peslherbe, \u201cA Theoretical Investigation of the Decarbonylation of Methoxy(siloxy)carbene\u201d, <em>Journal of Physical Chemistry A<\/em> <strong>108<\/strong>, 6206-6215 (2004).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Paul G. Loncke* and Gilles H. Peslherbe, \u201cMechanisms of Intramolecular Rearrangements of Cyclic Siloxycarbenes\u201d, <em>Journal of Physical Chemistry A<\/em> <strong>108<\/strong>, 4694-4706 (2004).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Qadir K. Timerghazin* and Gilles H. Peslherbe, \u201cFurther Insight into the Relaxation Dynamics of Photoexcited I<sup>\u2013<\/sup>(H<sub>2<\/sub>O)<sub>n<\/sub> Clusters\u201d, <em>Journal of the American Chemical Society<\/em> <strong>125<\/strong>, 9904-9905 (2003).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Tao-Nhan V. Nguyen,* Denise M. Koch,* Gilles H. Peslherbe and Holger Vach, \u201cMolecular Dissociation and Vibrational Excitation in the Surface Scattering of (N<sub>2<\/sub>)<sub>n<\/sub> and (O<sub>2<\/sub>)<sub>n<\/sub> Clusters\u201d, <em>Journal of Chemical Physics<\/em> <strong>119<\/strong>, 7451-7460 (2003).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Gregor Jundt, Holger Vach, Nihed Cha\u00e2bane, Quentin Brulin and Gilles H. Peslherbe, \u201cRotational Cooling and Translational Trapping During the Thermal Evaporation of Free Nitrogen Clusters\u201d, <em>Chemical Physics Letters<\/em> <strong>370<\/strong>, 504-509 (2003).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Tao-Nhan N. Nguyen* and Gilles H. Peslherbe, \u201cMicrosolvation of Alkali and Halide Ions in Acetonitrile Clusters\u201d, <em>Journal of Physical Chemistry A<\/em> <strong>107<\/strong>, 1540-1550 (2003).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>C\u00e9line Toubin,* David Yeung,* Ann M. English and Gilles H. Peslherbe, \u201cTheoretical evidence that Cu<sup>I<\/sup> complexation promotes degradation of S-nitrosothiols\u201d, <em>Journal of the American Chemical Society<\/em> <strong>124<\/strong>, 14816-14817 (2002).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Nihed Cha\u00e2bane, Holger Vach and Gilles H. Peslherbe, \u201cComplex Dynamics During the Reactive Scattering of Si<sup>+<\/sup> (<sup>2<\/sup>P) + H<sub>2<\/sub>\u201d, <em>Journal of Non-Crystalline Solids<\/em><strong> 299<\/strong>, 42-47 (2002).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Denise M. Koch* and Gilles H. Peslherbe, \u201cOn the Transition from Surface to Interior Solvation in Iodide-Water Clusters\u201d, <em>Chemical Physics Letters<\/em> <strong>359<\/strong>, 381-389 (2002).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Nihed Cha\u00e2bane, Gregor Jundt, Holger Vach, Denise M. Koch* and Gilles H. Peslherbe, \u201cCage Effects and Rotational Hindrance in the Surface Scattering of Large (N<sub>2<\/sub>)<sub>n<\/sub> Clusters\u201d, <em>International Journal of Mass Spectrometry<\/em> <strong>220<\/strong>, 159-170 (2002).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Qadir K. Timerghazin,* Tao-Nhan V. Nguyen* and Gilles H. Peslherbe, \u201cAsymetric Solvation Revisited: The Importance of Hydrogen Bonding in Iodide-Acetonitrile Clusters\u201d, <em>Journal of Chemical Physics<\/em> <strong>116<\/strong>, 6867-6870 (2002).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Qadir K. Timerghazin* and Gilles H. Peslherbe, \u201cTheoretical Investigation of Charge Transfer to Solvent in Photoexcited Iodide-Acetonitrile Clusters\u201d, <em>Chemical Physics Letters<\/em> <strong>354<\/strong>, 31-37 (2002).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Holger Vach, Nihed Cha\u00e2bane and Gilles H. Peslherbe, \u201cDirect <em>vs<\/em>. Complex-Mediated Processes for the Reactive Scattering of Si<sup>+<\/sup> + H<sub>2<\/sub>\u201d, <em>Chemical Physics Letters<\/em> <strong>352<\/strong>, 127-132 (2002).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Paul G. Loncke,* Timothy A. Gadosy and Gilles H. Peslherbe, \u201cA Theoretical Study of the Mechanism of 1,2-Migrations in Methoxysiloxycarbenes\u201d, <em>Canadian Journal of Chemistry<\/em> <strong>80<\/strong>, 302-314 (2002).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Paul G. Loncke,* Timothy A. Gadosy and Gilles H. Peslherbe, \u201cInvestigation of the Mechanism of 1,2 Migrations in Methoxysiloxycarbenes with the Electron Localization Function\u201d, special issue honoring Ossie Tee, <em>Arkivoc <\/em><strong>12<\/strong>, 179-186 (2001).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Denise M. Koch,* Gilles H. Peslherbe and Holger Vach, \u201cMechanism of Translational and Rotational Energy Transfer in (N<sub>2<\/sub>)<sub>n<\/sub> Cluster Surface Scattering\u201d, <em>Journal of Chemical Physics<\/em> <strong>115<\/strong>, 7685-7696 (2001).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Denise M. Koch,* Nam Huan Khieu* and Gilles H. Peslherbe, \u201cAb Initio Studies of the Glyoxal Unimolecular Dissociation Pathways\u201d, <em>Journal of Physical Chemistry A<\/em> <strong>105<\/strong>, 3598-3604 (2001).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Gilles H. Peslherbe and William L. Hase, \u201cProduct Energy and Angular Momentum Partitioning in the Unimolecular Dissociation of Aluminum Clusters\u201d, special issue honoring Bradley Moore, J<em>ournal of Physical Chemistry A<\/em> <strong>104<\/strong>, 10556-10564 (2000).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Gilles H. Peslherbe, Branka M. Ladanyi and James T. Hynes, \u201cStructure of NaI Ion Pairs in Water Clusters\u201d, special issue on Water, <em>Chemical Physics<\/em> <strong>258<\/strong>, 201-224 (2000).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Gilles H. Peslherbe, Branka M. Ladanyi and James T. Hynes, \u201cFree Energetics of Contact and Solvent-Separated NaI Ion Pairs in Water Clusters\u201d, <em>Journal of Physical Chemistry A<\/em> <strong>104<\/strong>, 4533-4548 (2000).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Bradley J. Gertner, Gilles H. Peslherbe and James T. Hynes, \u201cAcid Ionization of HBr in a Small Water Cluster\u201d, <em>Israel Journal of Chemistry<\/em> <strong>39<\/strong>, 273-281 (1999).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Gilles H. Peslherbe, Branka M. Ladanyi and James T. Hynes, \u201cCluster Ion Thermodynamic Properties: the Liquid Drop Model Revisited\u201d, <em>Journal of Physical Chemistry A<\/em> <strong>103<\/strong>, 2561-2571 (1999).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Gilles H. Peslherbe, Branka M. Ladanyi and James T. Hynes, \u201cA Trajectory Study of Photodissociation Dynamics in the NaI(H<sub>2<\/sub>O) Cluster System\u201d, <em>Journal of Physical Chemistry A<\/em> <strong>102<\/strong>, 4100-4110 (1998).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Gilles H. Peslherbe, Roberto Bianco, James T. Hynes and Branka M. Ladanyi, \u201cOn the Photodissociation of Alkali Halides in Solution\u201d, special issue on the Quantum Theory of Chemical Reactions, <em>Journal of the Chemical Society Faraday Transactions<\/em> <strong>93<\/strong>, 977-988 (1997).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Pascal de Sainte-Claire, Gilles H. Peslherbe, Haobin Wang and William L. Hase \u201cLinear Free Energy of Activation Relationship for Barrierless Association Reactions\u201d, <em>Journal of the American Chemical Society<\/em> <strong>119<\/strong>, 5007-5012 (1997).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Boris Nizamov, Daniel W. Setser, Haobin Wang, Gilles H. Peslherbe and William L. Hase, \u201cQuasiclassical Trajectory Calculations for the OH(X<sup>2<\/sup>\uf050) and OD(X<sup>2<\/sup>\uf050) + HBr Reactions. Energy Partitioning and Rate Constants\u201d, <em>Journal of Chemical Physics<\/em> <strong>105<\/strong>, 9897-9911 (1996).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Charles Doubleday, Kim Bolton, Gilles H. Peslherbe and William L. Hase, \u201cA Direct Dynamics Simulation of the Lifetime of Trimethylene\u201d, <em>Journal of the American Chemical Society<\/em> <strong>118<\/strong>, 9922-9931 (1996).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Gilles H. Peslherbe and William L. Hase, \u201cStatistical Anharmonic Unimolecular Rate Constants for the Dissociation of Fluxional Molecules. Application to Aluminum Clusters\u201d, <em>Journal of Chemical Physics<\/em> <strong>105<\/strong>, 7432-7447 (1996).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Gilles H. Peslherbe and William L. Hase, \u201cSemiempirical MNDO, AM1 and PM3 Direct Dynamics Trajectory Studies of Formaldehyde Unimolecular Dissociation\u201d, <em>Journal of Chemical Physics<\/em> <strong>104<\/strong>, 7882-7894 (1996).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Gilles H. Peslherbe and William L. Hase, \u201cComparison of Zero-Point Energy Constrained and Quantum Anharmonic Rice-Ramsperger-Kassel-Marcus and Phase Space Theory Rate Constants for Al<sub>3<\/sub> Dissociation\u201d, <em>Journal of Chemical Physics<\/em> <strong>104<\/strong>, 9445-9460 (1996).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Gilles H. Peslherbe, Haobin Wang and William L. Hase, \u201cTrajectory Studies of SN2 Nucleophilic Substitution V. Semiempirical Direct Dynamics of Cl<sup>\u2013<\/sup>&#8212;CH<sub>3<\/sub>Br Unimolecular Decomposition\u201d, <em>Journal of the American Chemical Society<\/em> <strong>118<\/strong>, 2257-2266 (1996).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Kihyung Song, Gilles H. Peslherbe, William L. Hase, Abigail J. Dobbyn, Michael Stumpf and Reinhard Schinke, \u201cComparison of Quantum and Semiclassical Variational Transition State Models for the HO<sub>2<\/sub> \u2192 H + O<sub>2<\/sub> Microcanonical Rate Constant\u201d,<em> Journal of Chemical Physics<\/em> <strong>103<\/strong>, 8891-8900 (1995).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Pascal de Sainte-Claire, Gilles H. Peslherbe and William L. Hase, \u201cEnergy Transfer Dynamics in the Collision-Induced Dissociation of Al<sub>6<\/sub> and Al1<sub>3<\/sub> Clusters\u201d, <em>Journal of Physical Chemistry<\/em> <strong>99<\/strong>, 8147-8161 (1995).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Gilles H. Peslherbe, Haobin Wang and William L. Hase, \u201cUnimolecular Dynamics of the Cl<sup>\u2013<\/sup>&#8212;CH<sub>3<\/sub>Cl Intermolecular Complexes Formed by Cl<sup>\u2013<\/sup> + CH<sub>3<\/sub>Cl Association\u201d, <em>Journal of Chemical Physics<\/em> <strong>102<\/strong>, 5626-5635 (1995).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Haobin Wang, Gilles H. Peslherbe and William L. Hase, \u201cTrajectory Studies of S<sub>N<\/sub>2 Nucleophilic Substitution. IV. Intramolecular and Unimolecular Dynamics of the Cl<sup>&#8211;<\/sup>&#8212;CH<sub>3<\/sub>Br and ClCH<sub>3<\/sub>&#8212;Br<sup>&#8211;<\/sup> Complexes\u201d, <em>Journal of the American Chemical Society<\/em> <strong>116<\/strong>, 9644-9651 (1994).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Gilles H. Peslherbe and William L. Hase, \u201cA Comparison of Classical Trajectory and Statistical Unimolecular Rate Theory Calculations of Al<sub>3<\/sub> Decomposition\u201d, <em>Journal of Chemical Physics<\/em> <strong>101<\/strong>, 8535-8553 (1994).<\/li>\n<!-- \/wp:list-item --><!-- wp:list-item -->\n<li>Gilles H. Peslherbe and William L. 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