Professor Peter Knowles
Projects as PI
- A unified framework for quantum chemistry beyond Born-Oppenheimer approximation (11/06/2018 - 05/04/2022)
- A unified framework for quantum chemistry beyond the Born-Oppenheimer approximation (01/01/2021 - 30/04/2022)
- Core Capability for Chemistry Research: Cardiff School of Chemistry Mass Spectrocopy. (01/01/2013 - 31/03/2014)
- Enabling next generation quantum chemistry (08/11/2011 - 07/07/2012)
- Reaction orbitals: A new paradigm for chemical reaction mechanisms (01/08/2018 - 31/07/2020)
Projects as Co-Investigator
- Cardiff centre for physical organic chemistry (01/04/2006 - 31/03/2011)
- New Computational Methods for Molecular Electronic Structure (01/10/2013 - 30/09/2016)
- Performance engineering for high end computing applications (01/10/2005 - 30/09/2009)
- Royal Society of Chemistry regional coordinator for Wales (10/10/2010 - 31/12/2018)
- Supercomputing Wales (01/07/2015 - 31/12/2022)
Research Datasets
- Computational timings of Traditional and Quasi-Variational Coupled-Cluster methods - Black JA, Knowles PJ (2017). Cardiff University. 10.17035/d.2017.0038224453. Chemical measurement Tools technologies and methods
- Single point energies and statistics for the CRBH20, BHPERI, DARC, ISOMER20, O3ADD6 and CRIEGEE databases - Black JA, Knowles PJ (2017). Cardiff University. 10.17035/d.2017.0038224181. Chemical measurement Tools technologies and methods
- Spectroscopic constants for third-row diatomics, calculated with single- and multi-reference methods - Black JA, Knowles PJ (2017). Cardiff University. 10.17035/d.2017.0038224345. Chemical measurement Tools technologies and methods