| | 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)
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