Research Facilities

Experimental

  • Scanning Probe Microscopy: Thermomicroscopes (formerly known as Park Scientific Instruments) Model CP STM/AFM Equipped with STM, STS, Contact AFM, Lateral Force AFM, fluid cell and inert atmosphere imaging
  • XPS: VG instruments Mark II ESCAlab (under upgrade)
  • SEM: ISI instruments SEM
  • LB film: Joyce-Loebl Langmuir trough with thermostated bath
  • Vacuum Atmospheres Dry Box equipped with Dry-train
  • Denton Vacuum DV-502 metal film evaporator
  • Headway Research spin-coater

Computational

Hardware:

  • Silicon Graphics R10000 Octane workstation (IRIX 6.5)
  • Silicon Graphics Origin 3400 8 x 400MHz R12000 Server (IRIX 6.5)
  • Microway Cluster Server: 32 Athlon 1.4GHz 16-node High Throughput Engine (LINUX)
  • LINUX Server: 1.24Gb RAM dual 850MHz P-III processor on 100MHz FSB
  • Win-98 256Mb RAM single 866MHz P-III processor on 133MHz FSB
  • Win-98 128 Mb RAM single 500MHz P-III processor on 66MHz FSB

Packages (Most are UNIX packages):

  • YAEHMOP 3.0 (Yet Another Extended Huckel Molecular Orbital Package), Landrum and Glassey, with Viewkel data viewer.  Xtal band calculations
  • GAMESS (General Atomic and Molecular Electronic Structure System) First principles molecular orbital package (RHF, URHF, incl. CI, MP)
  • MOSCITO (MOlecular Simulation of Charged InteracTing Objects) Molecular Dynamics simulation using rigid or soft interaction potentials
  • VDM (Molecular Dynamics Viewer)  General viewer for output from a variety of simulation packages.
  • GROMACS (GROnigen MAchine for Chemical Simulation) MD simulator for biomaterials and polymers
  • FHI98MD (Fritz-Haber Institute Molecular Dynamics) Density Functional Theory computational engine for crystal systems (insulators, semiconductors or metals)
  • Software for polymer solution simulations.  Developed within the Kelty group for the simulation of soft polymer-polymer interactions using Lennard-Jones interaction potentials
  • CAESAR (Crystal And Electronic Structure AnalyzeR) Extended Huckel Tight Binding Simulation package for Crystals.  Capable of generating simulated STM and AFM image data.
  • Cerius2 (Accelrys):
    • CASTEP
    • MS Visualizer (3 licenses)
    • MS CASTEP (8 Processors)
    • MS CASTEP Interface (3 licenses)
    • MS COMPASS (3 licenses)
    • MS Discover (3 processors)
    • MS DMol3-Solid State (8 Processors)
    • MS DMol3-Interface (3 licenses)
    • MS Amorphous Cell (3 licenses)
    • C2 EXAFS (1 License)
    • C2 GULP*
    • C2 IR/Raman (1 License)
    • C2 OFF (1 License)
    • C2 Minimizer (1 License)
    • C2 Dynamics (1 License)
    • C2 Crystal Builder (1 License)
    • C2 Interface Builder (1 License)
    • C2 Surface Builder (1 License)
    • C2 Mesodyn (1 License)
    • C2 Mesodyn Interface (1 License)
    • C2 RMMC (1 License)
    • C2 Ligand Fit(1 License)
    • C2 Visualizer (1 License)
    • C2 Polymer Properties (1 License)
    • C2 Polymer Builder (1 License)