Peslherbe, Gilles - Concordia University - Department of Chemistry & Biochemistry

研究领域

Physical, Theoretical and Computational Chemistry, Biophysical Chemistry, Chemical Physics.and Biology

近期论文

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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). 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). 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). 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). Maria Shadrina,* Gilles H. Peslherbe and Ann M. English, “O2 and Water Migration Pathways between the Solvent and Heme Pockets of Hemoglobin with Open and Closed Conformations of the Distal HisE7”, Biochemistry 54, 5279-5289 (2015). Maria Shadrina,* Gilles H. Peslherbe and Ann M. English, “Quaternary-Linked Changes in Structure and Dynamics That Modulate O2 Migration within Hemoglobin's Gas Diffusion Tunnels”, Biochemistry 54, 5268-5278 (2015). Oleksiy V. Khavryuchenko,* Lidong Wang, Dariusz Mitoraj, Gilles H. Peslherbe and Radim Beranek, “Enabling Visible-Light Water Photooxidation by Coordinative Incorporation of Co(II/III) Cocatalytic Sites into Organic-Inorganic Hybrids: Quantum-Chemical Modeling and Photoelectrochemical Performance”, special issue honoring Rudi van Eldik, Journal of Coordination Chemistry 68, 3317-3327 (2015). 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). 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). 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). Grygoriy Dolgonos* and Gilles H. Peslherbe, “Encapsulation of Diatomic Molecules in Fullerene C60: Implications for their Main Properties”, Physical Chemistry Chemical Physics 16, 26294-26305 (2014). 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. Oleksiy V. Khavryuchenko,* Volodymyr D. Khavryuchenko and Gilles H. Peslherbe, “Density Functional Theory versus Complete Active Space Self-Consistent Field Investigation of the Half-Metallic Character of Graphite-Like and Amorphous Carbon Nanoparticles”, Journal of Physical Chemistry A 118, 7052-7057 (2014). Chun C. Mak* and Gilles H. Peslherbe, “Relaxation Pathways of Photoexcited Iodide-Methanol Clusters: A Computational Investigation”, Journal of Physical Chemistry A 118, 4494-4501 (2014). Chun C. Mak,* Qadir K. Timerghazin* and Gilles H. Peslherbe, “Photoexcitation and Charge-Transfer-to-Solvent Relaxation Dynamics of the I–(CH3CN) Complex”, special issue honoring Joel Bowman, Journal of Physical Chemistry A 117, 7595–7605 (2013). 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). Soran Jahangiri,* Sean M. Mercer, Philip G. Jessop and Gilles H. Peslherbe, “Computational Investigation of the Hydration of Alkyl Diammonium Chlorides and their Effect on THF/Water Phase Separation”, Journal of Physical Chemistry B 26, 8010-8017 (2013). Lei Zhang,* Heidi M. Muchall and Gilles H. Peslherbe, “Substituent Effects in the Absorption Spectra of Phenol Radical Species: Origin of the Red Shift Caused by 3,5-dimethoxyl Substitution”, Photochemistry and Photobiology 89, 536-544 (2013). Oleksiy V. Khavryuchenko,* Nataliya V. Stus and Gilles H. Peslherbe, “Structural and Spin Properties of (PO2)4(WO3)8 Model Bronzes from Density-Functional Theory Calculations”, Solid State Communications 152, 2138-2141 (2012). Pradeep R. Varadwaj,* Arpita Varadwaj and Gilles H. Peslherbe, “An Electronic Structure Theory Investigation of the Physical Chemistry of the Intermolecular Complexes of Cyclopropenylidene with Hydrogen Halides”, Journal of Computational Chemistry 33, 2073-2082 (2012). Maria Shadrina,* Ann M. English and Gilles H. Peslherbe, “Effective Simulations of Gas Diffusion Through Kinetically Accessible Tunnels in Multisubunit Proteins: O2 Pathways and Escape Routes in T-state Deoxyhemoglobin”, Journal of the American Chemical Society 134, 11177–11184 (2012). Chun C. Mak,* Qadir K. Timerghazin* and Gilles H. Peslherbe, “Photoinduced Electron Transfer and Solvation Dynamics in Aqueous Clusters: Comparison of the Photoexcited Iodide-Water Pentamer and the Water Pentamer Anion”, special issue on Ultrafast Chemical Dynamics, Physical Chemistry Chemical Physics 14, 6250-6258 (2012). 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). Qadir K. Timerghazin,* Inessa Rizvi* and Gilles H. Peslherbe, “Can a Dipole-Bound Electron Form a Pseudo-Atom? An Atoms-In-Molecules Study of the Hydrated Electron”, special issue honoring Richard Bader, Journal of Physical Chemistry A 115, 13201–13209 (2011). Pradeep R. Varadwaj,* Arpita Varadwaj, Gilles H. Peslherbe and Helder M. Marques, “A 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”, special issue honoring Richard Bader, Journal of Physical Chemistry A 115, 13180–13190 (2011).