Projects per year
Description
Computations were performed at the PBE0-D3PCM(EtOH)/def2-TZVP//RI-BP86PCM(EtOH)/def2-SVP level of theory using Gaussian16, C.01. See Supporting Information for further computational details.
Data is presented in input .com and output .log files. These may be opened and visualised by programmes such as Gaussview or others. The files may also be parsed as text for extracting data.
Data is presented in input .com and output .log files. These may be opened and visualised by programmes such as Gaussview or others. The files may also be parsed as text for extracting data.
| Date made available | 20 Jun 2025 |
|---|---|
| Publisher | University of St Andrews |
Projects
- 1 Active
-
EaSI-CAT - IBioIC Industry Contribution: EaSI-CAT - IBioIC Industry Contribution
Smith, A. (PI)
1/08/21 → 30/09/27
Project: Standard
Research output
- 1 Article
-
Computational exploration of stereoelectronic relationships in manganese‐catalysed hydrogenation reactions
Goodfellow, A. S., Clarke, M. L. & Bühl, M., 19 May 2025, (E-pub ahead of print) In: Chemistry - A European Journal. Early View, 8 p., e202501063.Research output: Contribution to journal › Article › peer-review
Open AccessFile