Research Output per year
Organization profile
Organisation profile
The Centre for Computational Chemistry encompasses a very broad spectrum of interests within fundamental and applied theoretical chemistry, including:
- method development, in electronic structure theory and reaction dynamics;
- computational biochemistry, with a focus on reactivity;
- modelling of local, global and planetary atmospheres;
- modelling of disordered solids and minerals including thin film growth;
- modelling of organic and organometallic structure and reactivity;
- statistical mechanics and the study of colloidal dynamics.
All of these activities link strongly with experimental programmes across the whole breadth of the School of Chemistry’s research profile, and engage with other activities in the University, and beyond.
Fingerprint Dive into the research topics where Computational and Theoretical Chemistry is active. These topic labels come from the works of this organisation's members. Together they form a unique fingerprint.
Network
Recent external collaboration on country level. Dive into details by clicking on the dots.
Profiles
Professor Neil L Allan
- Soft Matter, Colloids and Materials
- Computational and Theoretical Chemistry
- School of Chemistry - Professor of Physical Chemistry
Person: Academic , Member
Dr Natalie Fey
- School of Chemistry - Senior Lecturer
- Synthesis
- Supramolecular and Mechanistic Chemistry
- Catalysis
- Computational and Theoretical Chemistry
Person: Academic , Member
Dr David R Glowacki
- School of Chemistry - Royal Society Senior Research Fellow
- Spectroscopy and Dynamics
- Atmospheric and Global Change Chemistry
- Computational and Theoretical Chemistry
Person: Academic , Member
Research Output
Solids: Bonding and Electronic Properties
Allan, N. L., 1 Jan 2021, Solid State Chemistry: An Introduction (5th edition) . CRC Press, p. 159-185Research output: Chapter in Book/Report/Conference proceeding › Chapter in a book
Accurate Hybrid Density Functionals with UW12 Correlation
Williams, Z. M., Wiles, T. C. & Manby, F. R., 21 Aug 2020, In : Journal of Chemical Theory and Computation. (2020)Research output: Contribution to journal › Article (Academic Journal)
A Community Letter Regarding Sharing Biomolecular Simulation Data for COVID-19
Amaro, R. E. & Mulholland, A. J., 22 Jun 2020, In : Journal of Chemical Information and Modeling. 60, 6, p. 2653-2656 4 p.Research output: Contribution to journal › Comment/debate (Academic Journal)
Projects
- 48 Finished
VR and dance-somatic practices as tools for embodied perception and living well in our environment
Thomas, L. M. M., Leonards, U. B., Glowacki, D. R., Metatla, O., O'Connor, M. & Baynes, A.
25/02/19 → 19/07/19
Project: Research
Air-quality measurement arrays for urban, industrial and rural Thailand
Matthews, J. C. & Shallcross, D. E.
9/02/18 → 31/07/18
Project: Research
Student theses
Atmospheric inverse modelling of biospheric carbon dioxide fluxes in the UK and Europe
Author: White, E., 19 Mar 2019Supervisor: Rigby, M. (Supervisor)
Student thesis: Doctoral Thesis › Doctor of Philosophy (PhD)
File
Causes, Magnitudes and Atmospheric Implications of Kinetically Limited Diffusion in Organic Aerosol
Author: Ingram, S. T., 6 Dec 2019Supervisor: Reid, J. P. (Supervisor) & Glowacki, D. R. (Supervisor)
Student thesis: Doctoral Thesis › Doctor of Philosophy (PhD)
File
Computational design, construction, and characterisation of artificial peroxidases
Author: Jenkins, J., 19 Mar 2019Supervisor: Anderson, R. (Supervisor) & Mulholland, A. (Supervisor)
Student thesis: Doctoral Thesis › Doctor of Philosophy (PhD)
File
Prizes
Adrian Gill award for Interdisciplinary research from the Royal Meteorological Society
Shallcross, Dudley E (Recipient), 2013
Prize: Prizes, Medals, Awards and Grants
Bank of America Merrill Lynch Education Award
Shallcross, Dudley E (Recipient), 2009
Prize: Prizes, Medals, Awards and Grants
Barker Lecturer University of Rhodes South Africa
Shallcross, Dudley E (Recipient), 2018
Prize: Prizes, Medals, Awards and Grants
Datasets
Piezoelectric effects in boron nitride nanotubes predicted by atomistic finite element method and molecular mechanics
Allan, N. L. (Creator), Tolladay, M. (Creator), Ivanov, D. (Creator) & Scarpa, F. L. (Creator), University of Bristol, 23 Jun 2017
DOI: 10.5523/bris.5gwmd3obsuzr2ghlnp5f60fk9, http://data.bris.ac.uk/data/dataset/5gwmd3obsuzr2ghlnp5f60fk9
Dataset
kMC paper
May, P. W. (Creator), Harvey, J. (Creator), Rodgers, J. (Creator) & Allan, N. L. (Creator), University of Bristol, 18 May 2015
DOI: 10.5523/bris.wt7r8qt5vfwv1vs655fdqtkfl, http://data.bris.ac.uk/data/dataset/wt7r8qt5vfwv1vs655fdqtkfl
Dataset
Activities
Sanjib Patra
Charl F J Faul (Host), Ian Manners (Host), Natalie Fey (Host) & Simon Burbidge (Host)
23 Jul 2019 → 30 Jul 2019
Activity: Hosting a visitor types › Hosting an academic visitor
ISF: Future Fuels
Dudley E Shallcross (Speaker)
1 Dec 2018 → 31 Jul 2019
Activity: Other activity types › Collaboration
Computational Discovery and Optimisation of Organometallic Catalysts
Natalie Fey (Speaker)
Jul 2015
Activity: Participating in or organising an event types › Invited talk