| ARCHIE Project title: | 1562.5 GB |
| Project PI: | 295 Cathedral Street |
| Department: | 17/02/2020 |
| Address: | 295 Cathedral Street, , licensed software, G1 1BX |
| Relevant industrial collaborations: | GlaxoSmithKline |
| Existing relevant KTP activities: | |
| Does the PI require to run calculations? | 1 |
| Number of users involved in the project: | 22/10/2023 |
| User 1 details: |
Mr Paul Mulrainey |
| Service level requested: | |
| ARCHIE Project description: | 1562.5 GB |
| Potential output of the project: |
The output from this project will contribute to work which will be submitted for publication in high impact, internationally-leading peer-reviewed journals such as ACS catalysis, Chemical Science and Chemistry: A European Journal. The information gained from these computational studies will support on-going research within our group. Additionally, research findings from our group will be presented on a regular basis at conferences on a variety of levels e.g local, national and international. Furthermore, previous research within our group has resulted in the commercialisation of novel catalysts through Strem Chemicals Inc. Hence, there is potential for commercialisation of any new and efficient catalysts resulting from these studies. |
| Project start date: | 17/02/2020 |
| Duration of the project: | 22/10/2023 |
| Total CPU time required (in hours): | 250,000 |
| CPU hours required by typical job: | 1 |
| Approximate amount of data created per job (in GB): | |
| Approximate amount of data created per project: | 1562.5 GB |
| Funding Agency Grant Reference No: | 115664 |
| pFact ID: | |
| RKES ID: | |
| Software required for the project: | licensed software |
| Software required to be installed for the project: | Gaussian 16 |
| Experience in using software package 1: | 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 |