| ARCHIE Project title: | 20000 Gb |
| Project PI: | 295 Cathedral Street |
| Department: | 08/04/20 |
| Address: | 295 Cathedral Street, , licensed software, G1 1XL |
| Relevant industrial collaborations: | Astrazeneca |
| Existing relevant KTP activities: | |
| Does the PI require to run calculations? | 1 |
| Number of users involved in the project: | 3 years |
| User 1 details: |
Mr. Andrew Dalgleish, kwb19180, andrew.dalgleish@strath.ac.uk, University of Strathclyde, 07825735443, Ph.D. student |
| Service level requested: | |
| ARCHIE Project description: | 20000 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: | 08/04/20 |
| Duration of the project: | 3 years |
| Total CPU time required (in hours): | 100000 |
| CPU hours required by typical job: | 1 |
| Approximate amount of data created per job (in GB): | |
| Approximate amount of data created per project: | 20000 Gb |
| Funding Agency Grant Reference No: | S190614-101 |
| 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 |