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Sina Pourebrahimi,* Majid Pirooz, Alex De Visscher and Gilles H. Peslherbe, “Highly Efficient and Reversible Iodine Capture Utilizing Amorphous Conjugated Covalent Triazine-Based Porous Polymers: Experimental and Computational Studies”, Journal of Environmental Chemical Engineering 10, 107805 (2022).
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Satyavani Kaliamurthi,* Gurudeeban Selvaraj,* Chandrabose Selvaraj, Sanjeev Kumar Singh, Dong-Qing Wei and Gilles H. Peslherbe, “Structure-based Virtual Screening Reveals Ibrutinib and Zanubrutinib as Potential Repurposed Drugs against COVID-19”, International Journal of Molecular Sciences 22, 7071-7092 (2021).
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Philippe Archambault,* Yin Wei and Gilles H. Peslherbe, “Density-Functional Theory Studies of Vanadium Oxide Clusters and their Cations”, invited article for the Fernand Spiegelman special issue of Theoretical Chemistry Accounts 140, 121 (2021).
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Gurudeeban Selvaraj,* Satyavani Kaliamurthi,* Gilles H. Peslherbe and Dong-Qing Wei, “Are the Allergic Reactions of COVID-19 Vaccines Caused by mRNA Constructs or Nanocarriers? Immunological Insights”, Interdisciplinary Sciences: Computational Life Sciences 13, 344–347 (2021).
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Hang Hu* and Gilles H. Peslherbe, “Accurate Mechanical and Electronic Properties of Spinel Nitrides from Density-Functional Theory”, Journal of Physical Chemistry C 125, 8927-8937 (2021). Selected for the cover of the journal issue.
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Siyuan Huang, Yong-Kai Wei, SatyavaniKaliamurthi, Yanghui Cao, Asma S Nangraj, Xin Sui, Dan Chu, Huan Wang,Dong-Qing Wei, Gilles H. Peslherbe, Gurudeeban Selvaraj and Jiang Shi,“Circulating miR-1246 Targeting UBE2C, TNNI3, TRAIP, UCHL1 Genes, and Key Pathways as a Potential Biomarker for Lung Adenocarcinoma: Integrated Biological Network Analysis”, Journal of Personalized Medicine 10, 162 (2020).
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Esam Orabi* and Gilles H. Peslherbe, “Computational Insight into Hydrogen Persulfide and a New Additive Model for Chemical and Biological Simulations”, Physical Chemistry Chemical Physics 21, 15988-16004 (2019). Selected for the 2019 PCCP HOT Articles thematic issue.
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Bilkiss Issack* and Gilles H. Peslherbe, “Accuracy and Precision of Simulated Free Energies: Water Permeation of Hydrated DPPC Bilayers as a Paradigm”, invited article in the Water special issue, Molecular Simulation 45,466-473 (2019).
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Jithin J. Varghese, Bharathi Saravanan, Holger Vach, Gilles H. Peslherbe,Samir H. Mushrif, “First-Principles Investigation of the Coupling-Induced Dissociation of Methane and its Transformation to Ethane and Ethylene”, Chemical Physics Letters 708, 21-27 (2018).
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Lauralicia Sacre, Derek K. O’Flaherty, Philippe Archambault,* William Copp,Gilles H. Peslherbe, Heidi M. Muchall and Christopher J. Wilds,“O4-Alkylated-2-deoxyuridine Repair by O6-alkylguanine DNA Alkyltransferase is Augmented by a C5-Fluorine Modification”, ChemBioChem 19, 575-582 (2018).
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Soran Jahangiri,* Qadir K. Timerghazin,* HengJiang, Gilles H. Peslherbe and Ann M. English, "Dramatic C-C Bond Activation on Protonation of the Persistent Nitroxyl Radical TEMPO•", invited article for the Terry McMahon special issue of the International Journal of Mass Spectrometry 429,182-188 (2018).
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Grygoriy A. Dolgonos* and Gilles H. Peslherbe, “Can two H2 Molecules be Inserted into C60 - an Accurate First-Principles Exploration of Structural, Energetic and Vibrational Properties of the 2H2@C60 Complex”, Chemical Physics Letters 663, 104-110 (2016).
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Oleksiy V. Khavryuchenko* and Gilles H. Peslherbe, “Spin Catalysis over Conductive Solids: Enhancing the Rate of Model C-C Bond Cracking over Carbon Nanoparticles, ChemCatChem 8, 3156-3160 (2016).
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Anthony A. Noce* and Gilles H. Peslherbe, “Transitioning to a Hydrogen Economy: Kinetic Isotope Effects of Stratospheric Monodeuterated Hydrogen Accumulation”, International Journal of Hydrogen Energy 41, 15373–15387 (2016).
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Maria Shadrina,* Ann M. English and Gilles H. Peslherbe, “Benchmarking Rapid TLES Simulations of Gas Diffusion in Proteins: Mapping O2 Migration and Escape in Myoglobin as a Case Study”, Journal of Chemical Theory and Computation 12, 2038-2046 (2016).
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Bilkiss B. Issack* and Gilles H. Peslherbe, “Effect of Cholesterol on the Thermodynamics and Kinetics of Passive Transport of Water through Lipid Membranes”, special issue honoring Branka Ladanyi, Journal of Physical Chemistry B 119, 9391-9400 (2015).
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Chun C. Mak* and Gilles H. Peslherbe, “New Developments in First-Principles Excited-State Dynamics Simulations: Unveiling the Solvent-Specificity of Excited Anionic Cluster Relaxation and Electron Solvation”, invited article in the Recent Advances in the Molecular Simulation of Chemical Reactions special issue, Molecular Simulation 41, 156-167 (2015).
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Oleksiy V. Khavryuchenko,* Gilles H. Peslherbe and Frank Hagelberg, “A Spin Filter Circuit Design Based on a Finite Single-Walled Carbon Nanotube of the Zigzag Type”, Journal of Physical Chemistry C 119, 3740–3745 (2015).
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Soran Jahangiri,* Valéry Legris-Falardeau* and Gilles H. Peslherbe, “Computational Investigation of the Hydration of Alkyl Diammonium Cations in Water Clusters”, Chemical Physics Letters 621, 85-90 (2015).
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Soran Jahangiri,* Lemin Cai* and Gilles H. Peslherbe, “Performance of Density-Functional Tight-Binding Models in Describing Hydrogen-Bonded Anionic-Water Clusters”, Journal of Computational Chemistry 35, 1707-1715 (2014). Made the cover of the journal issue.
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Soran Jahangiri,* Grygoriy A. Dolgonos,* Thomas Frauenheim and Gilles H. Peslherbe, “Parameterization of New Elements for Self-Consistent-Charge Density-Functional Tight-Binding: Investigation of Halide Hydration”, Journal of Chemical Theory and Computation 9, 3321-3332 (2013).
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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, “Design, Synthesis, and Solution Behavior of Small Polyamines as Switchable Water Additives”, Green Chemistry 14, 832-839 (2012).
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Tao-Nhan V. Nguyen,* Qadir K. Timerghazin,* Holger Vach and Gilles H. Peslherbe, “Mechanically-Induced Generation of Highly Reactive Excited-State Oxygen Molecules in Clusters”, Journal of Chemical Physics 134, 064305 (2011).
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Lei Zhang,* Gilles H. Peslherbe and Heidi M. Muchall, “A General Measure of Conjugation in Biphenyls and Their Radical Cations”, special issue Honoring Russ Boyd, Canadian Journal of Chemistry 88, 1175-1185 (2010).
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Samir H. Mushrif,* Alejandro D. Rey and Gilles H. Peslherbe, “Energetics and Dynamics of Hydrogen Adsorption, Desorption and Migration on a Carbon-Supported Palladium Cluster”, Journal of Materials Chemistry 20, 10503-10510 (2010).
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Lisandro Hernández de la Peña* and Gilles H. Peslherbe, “Quantum Effects on the Free Energy of Ionic Aqueous Clusters Evaluated by Nonequilibrium Computational Methods”, Journal of Physical Chemistry B 114, 5404-5411 (2010).