Project Application Details

ARCHIE Project title: 6 GB
Project PI: Thomas Graham Building 295 Cathedral St
Department: 25/9/2017
Address: Thomas Graham Building, 295 Cathedral St, licensed software, G1 1XL
Relevant industrial collaborations: PhD project funded by Merck
Existing relevant KTP activities:
Does the PI require to run calculations? 1
Number of users involved in the project: 12 months
User 1 details:

Miss Adele Queen
email: adele.queen@strath.ac.uk
Tel: +44 (0) 141 548 4589
University of Strathclyde
PhD student

Service level requested:
ARCHIE Project description: 6 GB
Potential output of the project:

The outputs from this project will contribute to work which will be submitted for publication in internationally-leading peer-reviewed journals. Furthermore, the computational findings will form a key component of the report on our mechanistic studies, which will be published in a high impact general chemistry journal (e.g. Chem. Eur. J., Chem. Sci., ACS Catal.). The fundamental information we will obtain regarding the nature of this new catalytic process means that a number of related publications are likely to follow from these studies.

In addition to this, our research findings are disclosed on a regular basis at local, national and international conferences, through poster and oral presentations. Additionally, novel catalysts developed as part of our ongoing research have been commercialised through Strem Chemicals Inc., and thus there is an established route for the commercialisation of any new, effective catalysts resulting from these studies.

Project start date: 25/9/2017
Duration of the project: 12 months
Total CPU time required (in hours): 25,000
CPU hours required by typical job: 1
Approximate amount of data created per job (in GB):
Approximate amount of data created per project: 6 GB
Funding Agency Grant Reference No: n/a
pFact ID: 15624
RKES ID: 160362
Software required for the project: licensed software
Software required to be installed for the project: Gaussian 09
Experience in using software package 1:
Software required to be installed for the project:
Experience in using software package 2: 1
Software required to be installed for the project:
Experience in using software package 3: 1
Training required: Basic Linux, Basic of using HPC
Other training required:
Experience in using HPC: 1