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Publications by SHARCNET researchers in 2008

Due to scheduled power outages at multiple SHARCNET institutions, several clusters (angel, copper, guppy, mako, mosaic, orca, redfin and saw) as well as global /work are currently unavailable and will return to service no later than 1 pm. Monday May 2.
We will use this outage to perform some much needed maintenance on a number of critical systems.

Other clusters will remain up but any jobs that require access to /work will crash. Users should only submit jobs requiring access to /home and /scratch
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Title Published SHARCNET Authors Area
1. Simulation of chemical reaction equilibria by the Reaction Ensemble Monte Carlo method 2008 C.H. Turner, J.K. Brennan, M. Lisal, W.R. Smith, J.K. Johnson and K.E. Gubbins Molecular Level Simulations
2. Molecular-level simulations of chemical reaction equilibrium for NO dimerization in disordered nanoporous carbons 2008 M. Lisal, P. Cosoli, W.R. Smith, S.K. Jain and K.E. Gubbins Molecular Level Simulations
3. Simulation of chemical potentials and phase equilibria in two- and three-dimensional square-well fluids 2008 H.L. Vortler, K. Shafer and W.R.Smith Molecular Level Simulations
4. An Investigation of the Formation of 1,3,5-Heterosubstituted Benzene Rings by Cyclo-Condensation of Acetyl-Substituted Organometallic Complexes 2008 F. O. Ogini, Y. Ortin, A. H. Mahmoudkhani, A. F. Cozzolino, M. J. McGlinchey, I. Vargas-Baca Organometallic Chemistry, Inorganic Chemistry
5. The valence electronic structure of benzo-2,1,3-chalcogenadiazoles studied by photoelectron spectroscopy and density functional theory 2008 A. F. Cozzolino, N. E. Gruhn, D. L. Lichtenberger, I. Vargas-Baca Organometallic Chemistry, Inorganic Chemistry
6. Boron di- and trications 2008 I. Vargas-Baca, M. Findlater, A. Powell, K. V. Vasudevan, A. H. Cowley Organometallic Chemistry, Inorganic Chemistry
7. Towards a solution to the ``runs" conjecture 2008 M. Crochemore, L. Ilie, and L. Tinta Bioinformatics And Computational Biology
8. Effects of Isomerization on the Measured Thermochemical Properties of Deprotonated Glycine/Solvent Clusters 2008 177. R.J. Nieckarz, C.G. Atkins and T.B. McMahon Gas Phase Ion Streucture And Energetics
9. An Investigation of Protonation Sites and Conformations of Protonated Amino Acids (Gly, Ala, Pro, Phe, Lys and Ser) by IRMPD Spectroscopy 2008 R. Wu and T.B. McMahon Gas Phase Ion Streucture And Energetics
10. Determination of Cation-π Interaction Strengths in Biological Systems, 2008 175. R. Wu and T.B. McMahon Gas Phase Ion Streucture And Energetics
11. IRMPD Spectra of Gly∙NH4+ and the Betaine Proton Bound Homodimer. Evidence for the Smallest Gas Phase Zwitterionic Structure 2008 174. R. Wu and T.B. McMahon Gas Phase Ion Streucture And Energetics
12. Infrared Multiple Photon Dissociation Mechanisms of Peptides of Glycine 2008 R. Wu. and T.B. McMahon Gas Phase Ion Streucture And Energetics
13. Gas disks to gas giants: Simulating the birth of planetary systems 2008 Thommes, Matsumura & Rasio Dynamical Astronomy And Planet Formation
14. Stability and flexibility of self-assembled monolayers of thiols consisting of a horizontal large pi-system and a vertical spacer 2008 R.F. Dou, X.C. Ma, L. Xi, H.L. Yip, K.Y. Wong, W.M. Lau, X.L. Fan, J.F. Jia, Q.K. Xue, W.S. Yang, H. Ma, and A.K.Y. Jen Computational Surface Chemistry
15. Challenges to Evidence-Based Prescribing in Clinical Practice 2008 M. Mamdani, A. Ching, B. Golden, M. Melo, U. Menzefricke Structural Econometrics, Quantitative Marketing
16. Modelling of the pore structure variation with pH for pore-filled pH-sensitive poly(vinylidene fluoride)-poly(acrylic acid) membranes 2008 K. Hu, J.M. Dickson Nanofiltration Membranes
17. Cell Sorting in Three Dimensions: Topology, Fluctuations, and Fluidlike Instabilities 2008 M.S. Hutson, G.W. Brodland, J. Yang, and D. Viens Biomedical Modeling And Simulation
18. Color-Tuning Mechanism in Firefly Luminescence: Theoretical Studies of the Fluorecence of Oxyluciferin in Aqueous Solution using TTDDFT. 2008 Z. Li, A.Ren, J.Guo, T.Yang, J.D. Goddard, J.-K. Feng Computational And Theoretical Chemistry
19. A Theoretical Study of H(S2N2)xH (x=1-5 Modeling the Superconducting Polymer (SN)x. 2008 R.C.Mawhinney, J.D. Goddard Computational And Theoretical Chemistry
20. TDDFT Study of the Electronic Structure, Absorption and Emission Spectra of the Light Emitters of the Amazing Firefly Bioluminescence and Solvation Effects on the Spectra. 2008 A.Ren, J.Guo, J.Feng, Z.Li, J.D. Goddard Computational And Theoretical Chemistry