Project Application Details

ARCHIE Project title: 350 GB
Project PI: 295 Cathedral Street
Department: 28/02/22
Address: 295 Cathedral Street, , licensed software, G1 1XL
Relevant industrial collaborations:
Existing relevant KTP activities:
Does the PI require to run calculations? 1
Number of users involved in the project: 2.5 years
User 1 details:

Mr. Aidan McKeown
aidan.mckeown@strath.ac.uk
University of Strathclyde
07539246051
PhD Student

Service level requested:
ARCHIE Project description: 350 GB
Potential output of the project:

We envisage the outputs from this project will give further support to the work being submitted for publication in internationally-leading peer-reviewed journals (e.g. Chem. Eur. J., Chem. Sci., ACS Catal.). The results of computational experiments will be key to mechanistic studies which will be a major part of our report. Furthermore, the data we obtain will be critical for enhancing catalyst design and synthesis which will result in new catalytic processes, hence further publications are likely to follow on from these studies.

As well as this, our research is regularly showcased at external events such as national and international conferences through oral and poster presentations. We currently have several novel catalysts commercialised through Strem Chemicals Inc., which gives a route for commercialisation of any new and effective catalysts that might result from these studies.

Project start date: 28/02/22
Duration of the project: 2.5 years
Total CPU time required (in hours): 500,000
CPU hours required by typical job: 1
Approximate amount of data created per job (in GB):
Approximate amount of data created per project: 350 GB
Funding Agency Grant Reference No: EP/T517665/1
pFact ID: N/A
RKES ID: N/A
Software required for the project: licensed software
Software required to be installed for the project: Thin Linc
Experience in using software package 1: 1
Software required to be installed for the project: Gaussian 09/16
Experience in using software package 2: 1
Software required to be installed for the project: MobaXTerm
Experience in using software package 3: 1
Training required: Basic Linux, Basic of using HPC
Other training required:
Experience in using HPC: 1