Project Application Details

ARCHIE Project title: 1000 GB
Project PI: 295 Cathedral St
Department: 03/08/18
Address: 295 Cathedral St, , 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: 1 year
User 1 details:

Mr Paul Shaw, paul.shaw@strath.ac.uk, University of Strathclyde, 07554117956, PhD student

Service level requested:
ARCHIE Project description: 1000 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 information we will obtain regarding the mechanism of this reaction will allow us to access a range of novel cyclopentenone substrates meaning 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.

Project start date: 03/08/18
Duration of the project: 1 year
Total CPU time required (in hours): 75000
CPU hours required by typical job: 1
Approximate amount of data created per job (in GB):
Approximate amount of data created per project: 1000 GB
Funding Agency Grant Reference No: N/A
pFact ID: N/A
RKES ID: N/A
Software required for the project: licensed software
Software required to be installed for the project: Gaussian (experience = 6)
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 of using HPC
Other training required:
Experience in using HPC: 1