Publications

  1. Dong-Qing Wei, Gilles H. Peslherbe, Gurudeeban Selvaraj* and Yanjing Wang, “Advances in Drug Design and Development for Human Therapeutics Using Artificial Intelligence – II”, Biomolecules 13, 1735 (2023).
  2. Dong-Qing Wei, Gilles H. Peslherbe, Gurudeeban Selvaraj* and Yanjing Wang, “Advances in Drug Design and Development for Human Therapeutics Using Artificial Intelligence – I”, Biomolecules 12, 1846-1848 (2022).
  3. Gilles H. Peslherbe, “Solution Phase Interactions: Beyond the Typical Role of Solvent”, News and Views Article, Nature Chemistry 10, 899-900 (2018).
  4. Refereed Journal Articles
  5. 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, “Nanoscale Encapsulation of Sulfur Cathodes via Self-Healing and Polar Synergistic Multifunctional Coating for High-Performance Li-S Batteries”, ACS Applied Nano Materials, in press.
  6. Sina Pourebrahimi,* Alex De Visscher and Gilles H. Peslherbe, “DFT Investigation of Pt-doped CTF-1 Covalent Triazine Frameworks for Adsorption and Sensing of SF6 Decomposition Products”, Surfaces and Interfaces 49, 104404 (2024).
  7. Devi Soorya Narayana Sasikumar, Premkumar Thiruselvam, Vino Sundararajan, Radhika Ravindran, Shoba Gunasekaran, Deepa Madathil, Satyavani Kaliamurthi,* Gilles H. Peslherbe, Gurudeeban Selvaraj,* Sajitha Lulu Sudhakaran, “Insights into Dietary Phytochemicals Targeting Parkinson’s Disease Key Genes and Pathways: A Network Pharmacology Approach”, Computers in Biology and Medicine 172, 108195 (2024).
  8. Maria Shadrina,* Julie Laterreur, Gilles H. Peslherbe and Ann M. English, “Hemoglobin’s β-subunit is Primed to Synergize Oxygen Delivery with Nitric Oxide-mediated Increased Blood Flow”, Journal of Porphyrins and Phtalocyanines 28, 370-382 (2024).
  9. 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).
  10. 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).
  11. 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).
  12. 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).
  13. Gurudeeban Selvaraj,* Satyavani Kaliamurthi,* Gilles H. Peslherbe and Dong-Qing Wei, “Application of Artificial Intelligence in Drug Repurposing: A mini-Review”, Current Chinese Science 1, 333-345 (2021).
  14. Satyavani Kaliamurthi,* Gurudeeban Selvaraj,* Gilles H. Peslherbe and Dong-Qing Wei, “Identifying Potential Drug Targets and Candidate Drugs for COVID-19: Biological Networks and Structural Modeling Approaches”, F1000 Research (2021).
  15. 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.
  16. 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, “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).
  17. 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.
  18. 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).
  19. 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).
  20. 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).
  21. Soran Jahangiri,* Qadir K. Timerghazin,* Heng Jiang, 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).
  22. 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).
  23. 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).
  24. 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).
  25. 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).
  26. 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).
  27. 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).
  28. 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).
  29. 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).
  30. 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).
  31. 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).
  32. 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).
  33. 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).
  34. 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). Selected for the cover of the journal issue.
  35. 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).
  36. 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).
  37. 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).
  38. 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).
  39. 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).
  40. 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).
  41. 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).
  42. 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).
  43. 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).
  44. 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).
  45. 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).
  46. 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).
  47. 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).
  48. Oleksiy V. Khavryuchenko,* Volodymyr D. Khavryuchenko, Vladyslav V. Lisnyak and Gilles H. Peslherbe, “A Density-Functional Theory Investigation of the Electronic Structure of the Active Carbon Graphite-like and Amorphous Domains”, Chemical Physics Letters 513, 261-266 (2011).
  49. Grygoriy A. Dolgonos* and Gilles H. Peslherbe, “Conventional and Density-Fitting Local Møller-Plesset Theory Calculations of C60 and its Endohedral H2@C60 and 2H2@C60 Complexes”, Chemical Physics Letters 513, 236-240 (2011).
  50. 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).
  51. 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).
  52. 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).
  53. Samir H. Mushrif,* Alejandro D. Rey and Gilles H. Peslherbe, “Towards Understanding Palladium Doping of Carbon Supports: a First-Principles Molecular Dynamics Investigation”, Communication, Journal of Materials Chemistry 20, 6859-6862 (2010).
  54. 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).
  55. Samir H. Mushrif,* Alejandro D. Rey and Gilles H. Peslherbe, “First-Principles Calculation of the Palladium (II) Acetylacetonate Crystal Structure”, Chemical Physics Letters 465, 63-66 (2008).
  56. Ramses Van Zon, Lisandro Hernández de la Peña,* Gilles H. Peslherbe and Jeremy Schofield, “Quantum Free Energy Differences from Non-Equilibrium Path-Integrals I. Methods and Numerical Applications”, Physical Review E 78, 041103 (2008).
  57. Ramses Van Zon, Lisandro Hernández de la Peña,* Gilles H. Peslherbe and Jeremy Schofield, “Quantum Free Energy Differences from Non-Equilibrium Path-Integrals II. Convergence Properties for the Harmonic Oscillator”, Physical Review E 78, 041104 (2008).
  58. Qadir K. Timerghazin,* Ann M. English and Gilles H. Peslherbe, “On the Multi-Reference Character of S-Nitrosothiols: A Theoretical Study of HSNO”, Chemical Physics Letters 454, 24-29 (2008).
  59. Qadir K. Timerghazin,* Gilles H. Peslherbe and Ann M. English, “Structure and Stability of HSNO, the Simplest S-Nitrosothiol”, Physical Chemistry Chemical Physics 10, 1532-1539 (2008).
  60. Denise M. Koch,* Céline Toubin,* Gilles H. Peslherbe and James T. Hynes, “A Theoretical Study of the Formation of the Aminoacetonitrile Precursor of Glycine on Icy Grain Mantles in the Interstellar Medium”, Journal of Physical Chemistry C 112, 2972-2980 (2008).
  61. Robert C. Mawhinney,* Gilles H. Peslherbe and Heidi M. Muchall, “Characterizing Nitrilimines with Nuclear Magnetic Resonance Spectroscopy. A Theoretical Study”, special issue honoring Casey Hynes, Journal of Physical Chemistry B 112, 650-655 (2008).
  62. Denise M. Koch* and Gilles H. Peslherbe, “Importance of Polarization in QM/MM Descriptions of Excited States: NaI(H2O)n Photodissociation as a Case Study”, special issue honoring Casey Hynes, Journal of Physical Chemistry B 112, 636-649 (2008)
  63. Tao-Nhan V. Nguyen,* Sean R. Hughes,* Gilles H. Peslherbe, “Microsolvation of the Sodium Iodide Ion Pair in Acetonitrile Clusters: a Theoretical Study”, special issue honoring Casey Hynes, Journal of Physical Chemistry B 112, 621-635 (2008).
  64. Qadir K. Timerghazin* and Gilles H. Peslherbe, “The Electronic Structure of the Acetonitrile and Acetonitrile Dimer Anions: A Topological Approach”, special issue honoring Casey Hynes, Journal of Physical Chemistry B 112, 520-528 (2008).
  65. Denise M. Koch,* Céline Toubin,* Sichuan Xu,* Gilles H. Peslherbe and James T. Hynes, “Concerted Proton Transfer Mechanism and Solvation Effects in the HNC-HCN Isomerization in the Interstellar Medium”, Journal of Physical Chemistry C 111, 15026-15033 (2007).
  66. Qadir K. Timerghazin* and G. H. Peslherbe, “Non-Nuclear Attractor of Electron Density as a Manifestation of the Solvated Electron”, Journal of Chemical Physics 127, 064108 (2007).
  67. Grygoriy A. Dolgonos* and Gilles H. Peslherbe, “Calculations of the C2 Fragmentation Energies of the Higher Fullerenes C80 and C82”, Journal of Molecular Modeling 13, 981-986 (2007).
  68. Qadir K. Timerghazin,* Gilles H. Peslherbe and Ann M. English, “Resonance Description of S-Nitrosothiols: Insights into Reactivity”, Organic Letters 9, 3049-3052 (2007).
  69. Holger Vach, Tao-Nhan V. Nguyen,* Qadir K. Timerghazin* and Gilles H. Peslherbe, “Nonadiabatic Ladder Climbing During Molecular Collisions”, Physical Review Letters 97, 143402 (2006).
  70. Grygoriy A. Dolgonos,* Oleg Lukin, Marcus Elstner, Gilles H. Peslherbe and Jerzy Leszczynski, “Towards a Reversible Isolation of a C20 Fullerene inside a Tetraureacalix[4]arene Dimer. A Theoretical Study”, Journal of Physical Chemistry A 110, 9405-9410 (2006).
  71. Lei Zhang,* Gilles H. Peslherbe and Heidi M. Muchall, “Accurate Calculations of Ultraviolet Spectra of Substituted Phenols”, Photochemistry and Photobiology 82, 324-331 (2006).
  72. Qadir K. Timerghazin,* Denise M. Koch* and Gilles H. Peslherbe, “Accurate Ab Initio Potential for the Na+…I• Complex”, Journal of Chemical Physics 124, 034313 (2006).
  73. Pascal Larrégaray* and Gilles H. Peslherbe, “On The Statistical Nature of Collision and Surface-Induced Dissociation: A Theoretical Investigation of Aluminum Clusters”, special issue honoring Bill Hase, Journal of Physical Chemistry A 110, 1658-1665 (2006).
  74. Denise M. Koch,* Qadir K. Timerghazin,* Gilles H. Peslherbe, Branka M. Ladanyi and James T. Hynes, “Nonadiabatic Trajectory Studies of NaI(H2O)n Photodissociation Dynamics”, special issue honoring Bill Hase, Journal of Physical Chemistry A 110, 1438-1454 (2006).
  75. Robert C. Mawhinney,* Heidi M. Muchall and Gilles H. Peslherbe, “A Theoretical Study of Nitrilimine Cycloaddition Reactions”, special issue on Reaction Mechanisms, Canadian Journal of Chemistry 83, 1615-1625 (2005).
  76. Paul G. Loncke* and Gilles H. Peslherbe, “Substituent Effects and the Role of Negative Hyperconjugation in Siloxycarbene Rearrangements”, Organic & Biomolecular Chemistry 3, 2191-2201 (2005).
  77. Grygoriy A. Dolgonos* and Gilles H. Peslherbe, “The Unimolecular C2 Fragmentation Energy of C82: A Computational Study”, special issue honoring Bill Hase, International Journal of Mass Spectrometry 241, 261-269 (2005).
  78. Sean R. Hughes,* Tao-Nhan V. Nguyen,* John A. Capobianco and Gilles H. Peslherbe, “A Theoretical Study of Trivalent Lanthanide Ion Microsolvation in Water Clusters from First Principles”, special issue honoring Bill Hase, International Journal of Mass Spectrometry 241, 283-294 (2005).
  79. Grygoriy A. Dolgonos* and Gilles H. Peslherbe, “A Computational Study of the C2 Fragmentation Energy of C80”, Chemical Physics Letters 398, 217-223 (2004).
  80. Robert C. Mawhinney,* Heidi M. Muchall and Gilles H. Peslherbe, “The Electronic Structure of Nitrilimines Revisited”, Chemical Communications 1862-1863 (2004).
  81. Paul G. Loncke* and Gilles H. Peslherbe, “A Theoretical Investigation of the Decarbonylation of Methoxy(siloxy)carbene”, Journal of Physical Chemistry A 108, 6206-6215 (2004).
  82. Paul G. Loncke* and Gilles H. Peslherbe, “Mechanisms of Intramolecular Rearrangements of Cyclic Siloxycarbenes”, Journal of Physical Chemistry A 108, 4694-4706 (2004).
  83. Qadir K. Timerghazin* and Gilles H. Peslherbe, “Further Insight into the Relaxation Dynamics of Photoexcited I–(H2O)n Clusters”, Journal of the American Chemical Society 125, 9904-9905 (2003).
  84. Tao-Nhan V. Nguyen,* Denise M. Koch,* Gilles H. Peslherbe and Holger Vach, “Molecular Dissociation and Vibrational Excitation in the Surface Scattering of (N2)n and (O2)n Clusters”, Journal of Chemical Physics 119, 7451-7460 (2003).
  85. Gregor Jundt, Holger Vach, Nihed Chaâbane, Quentin Brulin and Gilles H. Peslherbe, “Rotational Cooling and Translational Trapping During the Thermal Evaporation of Free Nitrogen Clusters”, Chemical Physics Letters 370, 504-509 (2003).
  86. Tao-Nhan N. Nguyen* and Gilles H. Peslherbe, “Microsolvation of Alkali and Halide Ions in Acetonitrile Clusters”, Journal of Physical Chemistry A 107, 1540-1550 (2003).
  87. Céline Toubin,* David Yeung,* Ann M. English and Gilles H. Peslherbe, “Theoretical evidence that CuI complexation promotes degradation of S-nitrosothiols”, Journal of the American Chemical Society 124, 14816-14817 (2002).
  88. Nihed Chaâbane, Holger Vach and Gilles H. Peslherbe, “Complex Dynamics During the Reactive Scattering of Si+ (2P) + H2”, Journal of Non-Crystalline Solids 299, 42-47 (2002).
  89. Denise M. Koch* and Gilles H. Peslherbe, “On the Transition from Surface to Interior Solvation in Iodide-Water Clusters”, Chemical Physics Letters 359, 381-389 (2002).
  90. Nihed Chaâbane, Gregor Jundt, Holger Vach, Denise M. Koch* and Gilles H. Peslherbe, “Cage Effects and Rotational Hindrance in the Surface Scattering of Large (N2)n Clusters”, International Journal of Mass Spectrometry 220, 159-170 (2002).
  91. Qadir K. Timerghazin,* Tao-Nhan V. Nguyen* and Gilles H. Peslherbe, “Asymetric Solvation Revisited: The Importance of Hydrogen Bonding in Iodide-Acetonitrile Clusters”, Journal of Chemical Physics 116, 6867-6870 (2002).
  92. Qadir K. Timerghazin* and Gilles H. Peslherbe, “Theoretical Investigation of Charge Transfer to Solvent in Photoexcited Iodide-Acetonitrile Clusters”, Chemical Physics Letters 354, 31-37 (2002).
  93. Holger Vach, Nihed Chaâbane and Gilles H. Peslherbe, “Direct vs. Complex-Mediated Processes for the Reactive Scattering of Si+ + H2”, Chemical Physics Letters 352, 127-132 (2002).
  94. Paul G. Loncke,* Timothy A. Gadosy and Gilles H. Peslherbe, “A Theoretical Study of the Mechanism of 1,2-Migrations in Methoxysiloxycarbenes”, Canadian Journal of Chemistry 80, 302-314 (2002).
  95. Paul G. Loncke,* Timothy A. Gadosy and Gilles H. Peslherbe, “Investigation of the Mechanism of 1,2 Migrations in Methoxysiloxycarbenes with the Electron Localization Function”, special issue honoring Ossie Tee, Arkivoc 12, 179-186 (2001).
  96. Denise M. Koch,* Gilles H. Peslherbe and Holger Vach, “Mechanism of Translational and Rotational Energy Transfer in (N2)n Cluster Surface Scattering”, Journal of Chemical Physics 115, 7685-7696 (2001).
  97. Denise M. Koch,* Nam Huan Khieu* and Gilles H. Peslherbe, “Ab Initio Studies of the Glyoxal Unimolecular Dissociation Pathways”, Journal of Physical Chemistry A 105, 3598-3604 (2001).
  98. Gilles H. Peslherbe and William L. Hase, “Product Energy and Angular Momentum Partitioning in the Unimolecular Dissociation of Aluminum Clusters”, special issue honoring Bradley Moore, Journal of Physical Chemistry A 104, 10556-10564 (2000).
  99. Gilles H. Peslherbe, Branka M. Ladanyi and James T. Hynes, “Structure of NaI Ion Pairs in Water Clusters”, special issue on Water, Chemical Physics 258, 201-224 (2000).
  100. Gilles H. Peslherbe, Branka M. Ladanyi and James T. Hynes, “Free Energetics of Contact and Solvent-Separated NaI Ion Pairs in Water Clusters”, Journal of Physical Chemistry A 104, 4533-4548 (2000).
  101. Bradley J. Gertner, Gilles H. Peslherbe and James T. Hynes, “Acid Ionization of HBr in a Small Water Cluster”, Israel Journal of Chemistry 39, 273-281 (1999).
  102. Gilles H. Peslherbe, Branka M. Ladanyi and James T. Hynes, “Cluster Ion Thermodynamic Properties: the Liquid Drop Model Revisited”, Journal of Physical Chemistry A 103, 2561-2571 (1999).
  103. Gilles H. Peslherbe, Branka M. Ladanyi and James T. Hynes, “A Trajectory Study of Photodissociation Dynamics in the NaI(H2O) Cluster System”, Journal of Physical Chemistry A 102, 4100-4110 (1998).
  104. Gilles H. Peslherbe, Roberto Bianco, James T. Hynes and Branka M. Ladanyi, “On the Photodissociation of Alkali Halides in Solution”, special issue on the Quantum Theory of Chemical Reactions, Journal of the Chemical Society Faraday Transactions 93, 977-988 (1997).
  105. Pascal de Sainte-Claire, Gilles H. Peslherbe, Haobin Wang and William L. Hase “Linear Free Energy of Activation Relationship for Barrierless Association Reactions”, Journal of the American Chemical Society 119, 5007-5012 (1997).
  106. Boris Nizamov, Daniel W. Setser, Haobin Wang, Gilles H. Peslherbe and William L. Hase, “Quasiclassical Trajectory Calculations for the OH(X2) and OD(X2) + HBr Reactions. Energy Partitioning and Rate Constants”, Journal of Chemical Physics 105, 9897-9911 (1996).
  107. Charles Doubleday, Kim Bolton, Gilles H. Peslherbe and William L. Hase, “A Direct Dynamics Simulation of the Lifetime of Trimethylene”, Journal of the American Chemical Society 118, 9922-9931 (1996).
  108. Gilles H. Peslherbe and William L. Hase, “Statistical Anharmonic Unimolecular Rate Constants for the Dissociation of Fluxional Molecules. Application to Aluminum Clusters”, Journal of Chemical Physics 105, 7432-7447 (1996).
  109. Gilles H. Peslherbe and William L. Hase, “Semiempirical MNDO, AM1 and PM3 Direct Dynamics Trajectory Studies of Formaldehyde Unimolecular Dissociation”, Journal of Chemical Physics 104, 7882-7894 (1996).
  110. Gilles H. Peslherbe and William L. Hase, “Comparison of Zero-Point Energy Constrained and Quantum Anharmonic Rice-Ramsperger-Kassel-Marcus and Phase Space Theory Rate Constants for Al3 Dissociation”, Journal of Chemical Physics 104, 9445-9460 (1996).
  111. Gilles H. Peslherbe, Haobin Wang and William L. Hase, “Trajectory Studies of SN2 Nucleophilic Substitution V. Semiempirical Direct Dynamics of Cl–—CH3Br Unimolecular Decomposition”, Journal of the American Chemical Society 118, 2257-2266 (1996).
  112. Kihyung Song, Gilles H. Peslherbe, William L. Hase, Abigail J. Dobbyn, Michael Stumpf and Reinhard Schinke, “Comparison of Quantum and Semiclassical Variational Transition State Models for the HO2 → H + O2 Microcanonical Rate Constant”, Journal of Chemical Physics 103, 8891-8900 (1995).
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