Publications

  1. R. van Zon, L. Hernandez de la Pena, G. H. Peslherbe and J. Schofield, "Quantum free-energy differences from nonequilibrium path integrals. II. Convergence properties for the harmonic oscillator.", Phys. Rev. E, 78, 041104/1-041104/14, (2008).
  2. R. van Zon, L. Hernandez de la Pena, G. H. Peslherbe and J. Schofield, "Quantum free-energy differences from nonequilibrium path integrals. I. Methods and numerical application." Phys. Rev. E, 78, 041103/1-041103/11, (2008).
  3. S. M. Mushrif, A. D. Rey and G. H. Peslherbe, "First-principles calculations of the palladium(II) acetylacetonate crystal structure." Chem. Phys. Lett., 465, 63-66, (2008).
  4. Q. K. Timerghazin, G. H. Peslherbe and A. M. English, "Structure and stability of HSNO, the simplest S-nitrosothiol." Phys. Chem. Chem. Phys., 10, 1532-1539, (2008).
  5. Q. K. Timerghazin, A. M. English and G. H. Peslherbe, "On the multireference character of S-nitrosothiols: A theoretical study of HSNO." Chem. Phys. Lett., 454, 24-29, (2008).
  6. D. M. Koch, C. Toubin, G. H. Peslherbe and J. T. Hynes, "A Theoretical Study of the Formation of the Aminoaetonitrile Precursor of Glycine on Icy Grain in the Interstellar Medium." J. Phys. Chem. C, 112, 2972-2980, (2008).
  7. D. M. Koch and G. H. Peslherbe, "Importance of Polarization in Quantum Mechanics/Molecular Mechanics Descriptions of Electronic Excited States: NaI(H2O)n Photodissociation Dynamics as a Case Study." J. Phys. Chem. B, 112, 636-649, (2008).
  8. T.-N. V. Nguyen, S. R. Hughes and G. H. Peslherbe, "Microsolvation of the sodium and iodide ions and their ion pair in acetonitrile clusters: a theoretical study." J. Phys. Chem. B, 112, 621-635, (2008).
  9. Q. K. Timerghazin and G. H. Peslherbe, "Electronic Structure of the Acetonitrile and Acetonitrile Dimer Anions: A Topological Investigation." J. Phys. Chem. B, 112, 520-528, (2008).
  10. R. C. Mawhinney, G. H. Peslherbe and H. M. Muchall, "Characterizing Nitrilimines with Nuclear Magnetic Resonance Spectroscopy. A Theoretical Study." J. Phys. Chem. B, 112, 650-655, (2008).
  11. G. A. Dolgonos and G. H. Peslherbe, "Calculations of the C2 fragmentation energies of higher fullerenes C80 and C82." J. Mol. Mod., 13, 981-986, (2007).
  12. D. M. Koch, C. Toubin, S. Xu, G. H. Peslherbe and J. T. Hynes, "Concerted Proton-Transfer Mechanism and Solvation Effects in the HNC/HCN Isomerization on the Surface of Icy Grain Mantles in the Interstellar Medium." J. Phys. Chem.C, 111, 15026-15033, (2007).
  13. Q. K. Timerghazin and G. H. Peslherbe, "Non-nuclear attractor of electron density as a manifestation of the solvated electron." J. Chem. Phys. , 127, 064108/1-064108/4, (2007).
  14. Q. K. Timerghazin, G. H. Peslherbe and A. M. English. "Resonance Description of S-Nitrosothiols: Insights into Reactivity." Org. Lett., 9, 3049-3052, (2007).
  15. H. Vach, T.-N. V. Nguyen, Q. K. Timerghazin and G. H. Peslherbe, "Nonadiabatic Ladder Climbing during Molecular Collisions.", Phys.l Rev. Lett., 97, 143402/1-143402/4, (2006).
  16. G. Dolgonos, O. Lukin, M. Elstner, G. H. Peslherbe and J. Leszczynski. "Toward a Reversible Isolation of a C20 Fullerene Inside a Tetraureacalix[4]arene Dimer. A Theoretical Study.", J. Phys. Chem. A , 110, 9405-9410, (2006).
  17. G. H. Peslherbe, Q. K. Timerghazin, and D. M. Koch, "First-principles molecular and reaction dynamics simulations: application to the structure, thermodynamics and photochemistry of ionic aqueous clusters." Lecture Series on Computer and Computational Sciences, 4 A(Advances in Computational Methods in Sciences and Engineering), 998-1001, (2005).
  18. L. Zhang, G. H. Peslherbe and H. M. Muchall, "Ultraviolet absorption spectra of substituted phenols: a computational study." Photochem. Photobio. 82, 324-331, (2006).
  19. Q. K. Timerghazin, D. M. Koch and G. H. Peslherbe, "Accurate ab initio potential for the Na+���I.bul. complex.". J. Chem. Phys. 124, 034313/1-034313/10, (2006).
  20. D.M. Koch, Q. K. Timerghazin, G. H. Peslherbe, B. M. Ladanyi and J. T. Hynes, "Nonadiabatic Trajectory Studies of NaI(H2O)n Photodissociation Dynamics.", J. Phys. Chem. A, 110, 1438-1454, (2006).
  21. R. C. Mawhinney, H. M. Muchall and G. H. Peslherbe, "A computational study of the 1,3-dipolar cycloaddition reaction mechanism for nitrilimines.", Can. J. Chem. 83, 1615-1625, (2005).
  22. P. Larregaray and G. H. Peslherbe, "On the Statistical Nature of Collision and Surface-Induced Dissociation: A Theoretical Investigation of Aluminum Clusters., J. Phys. Chem. A 110, 1658-1665, (2006).
  23. P. G. Loncke and G. H. Peslherbe, "Substituent effects and the role of negative hyperconjugation in siloxycarbene rearrangements.", Org. & Biomol. Chem. 3, 2191-2201 (2005).
  24. S.R. Hughes, T.-N.V. Nguyen, J.A. Capobianco and G. H. Peslherbe, "A theoretical study of trivalent lanthanide ion microsolvation in water clusters from first principles.", Int. J. Mass Spec., 241, 283-294, (2005).
  25. G. A. Dolgonos and G. H. Peslherbe, "The unimolecular C2 fragmentation of C82: a computational study.", Int. J. Mass Spec., 241, 261-269, (2005).
  26. G. A. Dolgonos and G. H. Peslherbe, "A computational study of the C2 fragmentation energy of C80.", Chem. Phys. Lett., 398(1-3), 217-223, (2004).
    R. C. Mawhinney and G.Schreckenbach, "NMR Quantum Computing: Applying Theoretical Methods to Designing Enhanced Systems", Magn. Reson. Chem., 42, S88-S98, (2004).
  27. R. C. Mawhinney, H. M. Muchall and G. H. Peslherbe, "The Electronic Structure of Nitrilimines Revisited", J. Chem. Soc. Chem. Commun., 1862-1863, (2004).
    R. C. Mawhinney, H. M. Muchall and J.Lessard, "A Theoretical Analysis of the Conformational Behaviour of Substituted Methylenecyclohexanes", Can. J. Chem., 81, 1101-1107, (2003).
  28. Q. K. Timerghazin, G. H. Peslherbe, "Further Insight into the Relaxation Dynamics of Photoexcited I-(H2O)n Clusters.", J. Am. Chem. Soc., 125, 9904, (2003).
  29. T.-N. Nguyen, D.M. Koch, G.H. Peslherbe, H. Vach "Molecular dissociation and vibrational excitation in the surface scattering of (N2)n and (O2)n clusters." J. Chem. Phys. 119, 7451-7460, (2003).
  30. T.-N.V. Nguyen, G.H. Peslherbe, "Microsolvation of Alkali and Halide Ions in Acetonitrile Clusters". J. Phys. Chem. A 107, 1540-1550, (2003).
  31. Q. K. Timerghazin, G. H. Peslherbe, "First-Principles Excited-State Molecular Dynamics Simulations: Application To Cluster Photochemistry.", Proceedings of the The 17th Annual International Symposium on High Performance Computing Systems and Applications, Ed. D. Sénéchal, NRC Research Press, Ottawa, 2003.
  32. Q. K. Timerghazin, T.-N. Nguyen, G. H. Peslherbe, "Asymmetric solvation revisited: The importance of hydrogen bonding in iodide-acetonitrile clusters", J. Chem. Phys., 116, 6867, (2002).
  33. Q. K. Timerghazin, G. H. Peslherbe, "Theoretical Investigation of Charge Transfer to Solvent in Photoexcited Iodide-Acetonitrile Clusters", Chem. Phys. Lett., 354, 31, (2002).
  34. N. Chaabane, G. Jundt, H. Vach, D.M. Koch, G.H. Peslherbe, "Cage effects and rotational hindrance in the surface scattering of large (N2)n clusters". Int. J. Mass Spectrom. 220, 159-170, (2002).
  35. P.G. Loncke, T.A. Gadosy and G.H. Peslherbe, "A Theoretical Study of the Mechanism of 1,2-Migrations in Methoxysiloxycarbenes", Can. J. Chem., 80, 302-314 (2002).
  36. D.M. Koch, G.H. Peslherbe, "On the transition from surface to interior solvation in iodide-water clusters" Chem. Phys. Lett. 359, 381-389, (2002).
  37. P.G. Loncke, T.A. Gadosy and G.H. Peslherbe, "Investigation of the Mechanism of 1,2 Migrations in Methoxysiloxycarbenes with the Electron Localization Function", Arkivoc, special issue honoring O.S. Tee, 2001.
  38. N. Chaâbane, H. Vach and G.H. Peslherbe, "Complex Dynamics During the Si+ + H2 Reaction", J. Noncryst. Solids., 299-302, 42-47 (2002).
    D.M. Koch, G.H. Peslherbe and H. Vach, "Mechanism of Translational and Rotational Energy Transfer in (N2)n Cluster Surface Scattering", J. Chem. Phys. 115, 7685-7696 (2001).
  39. N. Chaabane, H. Vach and G.H. Peslherbe, "A Semiempirical Direct Dynamics Trajectory Study of the Si+ (2P) + H2 -> SiH+ + H Reaction", Technical Proceedings of the Fourth International Conference on Modeling and Simulation of Microsystems 4, 434-437 (2001).
  40. D.M. Koch, N.H. Khieu and G.H. Peslherbe, "Ab Initio Studies of the Glyoxal Unimolecular Dissociation Pathways", J. Phys. Chem. A 105, 3598-3604 (2001).
    H.M. Muchall. The Anti-Hydrogen Bond in Aromatic N-Sulfinyl Amines with ortho H atoms. J. Phys. Chem. A, 105, 632 (2001).