The Atlantic Computational Excellence Network (ACEnet) is a pan-Atlantic network of world-class, High Performance Computing (HPC) Clusters with significant hardware and software resources that allow for computational chemistry and modeling applications.

Centre for Chemical Analysis: Research and Training (C-CART). The Centre for Chemical Analysis provides analytical resources for research and development across the university and the province, as well as training of highly qualified personnel. The centre features modern instruments for seven service areas: nuclear magnetic resonance (NMR), x-ray crystallograpphy, mass spectrometry, chromatography, capillary electrophoresis, infrared and inorganic analysis. Instrumentation related to each area is described below:

Nuclear Magnetic Resonance (NMR). Three nuclear magnetic resonance spectrometers are available for use 24 hours a day , seven days a week. With instrument training provided by research assistants, samples can then be run by the users. For infrequent analyses, a sample service is also available. Data workup is done offline via networked PCs utilizing various software packages.

Available instruments include a Bruker AVANCE II 600 MHz spectrometer with high resolution, solid-state and micro-imaging capabilities with specific probes that allow for a large number of experiment types on a wide variety of nuclei. A Bruker AVANCE 500 MHz spectrometer can be used for common 1D and 2D experiments and selective excitation routines. Also, a Bruker AVANCE III 300 MHz multinuclear spectrometer with a BBFO probe and semi-automated sample handling is available for nuclei ranging from 15N to 31P, as well as 1H and 19F.

Mass Spectrometry. Both an Applied Biosystems DE-RP MALDI-ToF MS and an Agilent 1100 series LC/MSD Atmospheric Pressure Ionization-Mass Spectrometer are available.

X-Ray Crystallography. The X-ray crystallography facility is equipped with a Rigaku/MSC AFC8- Saturn 70 single crystal diffractometer with X-stream 2000 low temperature capability, a choice of collimators and solving/graphics software including Crystalclear and Crystalstructure, which are available on several workstations. The instrument is run by staff crystallographers and trained users.

Capillary Electrophoresis. An Agilent 1602 capillary eleoctrophoresis system with a UV-visible diode-array detector and a 48-position carousel autosampler/fraction collector is available. The instrument can also be interfaced with the Agilent 1100 series MSD.

Infrared spectrometer. A Bruker TENSOR 27 FT-IR is available that can run liquid and solid samples. Software for spectral analysis and data processing is also available.

Chromatography. The Agilent 1100 series LC/MS and an HP 5970 GC/MSD are available.

Inorganic Analysis. Several instruments are available for inorganic analysis. These include a Varian SpectrAA-55 double beam flame atomic absorption spectrometer with a wide selection of available lamps, a Varian SpectrAA Zeeman graphite furnace atomic absorption spectrometer, and a BAS 100B/W Electrochemical Workstation.

Gas Adsorption. With the funding from the NSERC Research Tools and Instruments program (RTI) and coupled to a RDC Leverage R&D grant, the Katz group purchased a suite of instruments for preparing and measuring gas adsorption in porous materials. The equipment, provided by Micromeritics Corporation, allows measurements of the quantity of adsorbed gas going into a material as a function of pressure,temperature, and the gas of choice.   With this information, the research team can use hypothesis-based research to produce porous materials that are able to efficiently bind harmful molecules.

Computing. The Chemistry Department has a well-equipped Computer Room which provides access to several computing environments using Windows workstations. Secure log in through a Windows server allows access to popular office suites and specialty software in support of undergraduate and graduate studies. Printing is free to declared Chemistry Majors. Internet access through MUNet is high speed and allows connection to remote and near computing facilities such as ACEnet and Westgrid, as well as many others. We offer in-house audio visual equipment for seminars, tutorials in office applications and access to site licenses (ChemDraw and IGOR) for specialty software.


Department of Chemistry

230 Elizabeth Ave

St. John's, NL A1B 3X9 CANADA

Tel: (709) 864-2530

Fax: (709) 864-2552