Research output per year
Research output per year
Organization 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/territory level. Dive into details by clicking on the dots or
Profiles
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Professor Neil L Allan
- Cabot Institute for the Environment
- Soft Matter, Colloids and Materials
- Computational and Theoretical Chemistry
- School of Chemistry - Professor of Physical Chemistry
Person: Academic , Member
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Dr Natalie Fey
- School of Chemistry - Associate Professor
- Synthesis
- Supramolecular and Mechanistic Chemistry
- Catalysis
- Computational and Theoretical Chemistry
Person: Academic , Member
Research output
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Ab initio study of negative electron affinity on the scandium-terminated diamond (100) surface for electron emission devices
Zulkharnay, R., Allan, N. L. & May, P. W., 30 Aug 2022, In: Carbon. 196, p. 176-185 10 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
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Ab initio study of structural, elastic and thermodynamic properties of Fe3S at high pressure: implications for planetary cores
Valencia, K., De Moya, A., Morard, G., Allan, N. L. & Pinilla, C., 1 Feb 2022, (E-pub ahead of print) In: American Mineralogist. 107, 2, p. 248-256 9 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
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Acyclic halogenated monoterpenes from marine macroalgae: Estimated atmospheric lifetimes, potential degradation products, and their atmospheric impacts
Khan, M. A. H., Shallcross, D. E., Harrison, T. G., Booth, A. M., Bacak, A., Percival, C. J., Beukes, D. R. & Davies-Coleman, M. T., 3 Mar 2022, (E-pub ahead of print) In: Transactions of the Royal Society of South Africa. 77, 1, p. 73-88 16 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open AccessFile3 Downloads (Pure)
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Discipline Hopping for Environmental Solutions: Aerospace/Atmospheric Chemistry
Bullock, S., Lowenberg , M. H., Shallcross, D. E., Khan, M. A. H. & Tait, K. N.
1/01/22 → 31/03/22
Project: Research
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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
Student theses
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Analysis of enzyme dynamics and calculation of activation heat capacity from simulation
Author: Connolly, M. S., 25 Jan 2022Supervisor: Mulholland, A. J. (Supervisor)
Student thesis: Doctoral Thesis › Doctor of Philosophy (PhD)
File -
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 -
Biomolecular Applications of Interactive Molecular Dynamics in Virtual Reality
Author: Deeks, H. M., 21 Jan 2021Supervisor: Glowacki, D. R. (Supervisor) & Mulholland, A. J. (Supervisor)
Student thesis: Doctoral Thesis › Doctor of Philosophy (PhD)
File
Prizes
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Adrian Gill award for Interdisciplinary research from the Royal Meteorological Society
Shallcross, Dudley E (Recipient), 2013
Prize: Prizes, Medals, Awards and Grants
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Bank of America Merrill Lynch Education Award
Shallcross, Dudley E (Recipient), 2009
Prize: Prizes, Medals, Awards and Grants
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Barker Lecturer University of Rhodes South Africa
Shallcross, Dudley E (Recipient), 2018
Prize: Prizes, Medals, Awards and Grants
Datasets
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The dataset of in-situ measurements of chemically and radiatively important atmospheric gases from the AGAGE and affiliated stations (2022R1)
Prinn, R. (Creator), Weiss, R. (Creator), Arduini, J. (Creator), Arnold, T. (Creator), Fraser, P. (Creator), Ganesan, A. L. (Creator), Gasore, J. (Creator), Harth, C. (Creator), Hermansen, O. (Creator), Kim, J. (Creator), Krummel, P. (Creator), Loh, Z. (Creator), Lunder, C. (Creator), Maione, M. (Creator), Manning, A. (Creator), Miller, B. (Creator), Mitrevski, B. (Creator), Mühle, J. (Creator), O'Doherty, S. (Creator), Park, S. (Creator), Reimann, S. (Creator), Rigby, M. L. (Creator), Saito, T. (Creator), Salameh, P. (Creator), Schmidt, R. (Creator), Simmonds, P. (Creator), Steele, P. (Creator), Vollmer, M. (Creator), Wang, H. J. R. (Creator), Yao, B. (Creator), Young, D. (Creator) & Zhou, L. (Creator), Environmental System Science Data Infrastructure for a Virtual Ecosystem; Advanced Global Atmospheric Gases Experiment (AGAGE), 20 Jun 2022
DOI: 10.15485/1871341, https://www.osti.gov/servlets/purl/1871341/
Dataset
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In-situ measurements of chemically and radiatively important atmospheric gases from the Advanced Global Atmospheric Gas Experiment (AGAGE) and affiliated stations.
Prinn, R. (Contributor), Weiss, R. (Contributor), Arduini, J. (Contributor), Arnold, T. (Contributor), DeWitt, H. L. (Contributor), Fraser, P. J. (Contributor), Ganesan, A. L. (Contributor), Gasore, J. (Contributor), Harth, C. (Contributor), Hermansen, O. (Contributor), Kim, J. (Contributor), Krummel, P. B. (Contributor), Li, S. (Contributor), Loh, Z. (Contributor), Lunder, C. (Contributor), Maione, M. (Contributor), Manning, A. (Contributor), Miller, B. (Contributor), Mitrevski, B. (Contributor), Mühle, J. (Contributor), O'Doherty, S. (Contributor), Park, S. (Contributor), Reimann, S. (Contributor), Rigby, M. L. (Contributor), Saito, T. (Contributor), Salameh, P. (Contributor), Schmidt, R. (Contributor), Simmonds, P. (Contributor), Steele, P. (Contributor), Vollmer, M. (Contributor), Wang, H. (Contributor), Yao, B. (Contributor), Young, D. (Contributor) & Zhou, L. (Contributor), DOE Lawrence Berkeley National Laboratory (LBNL) Repository, 31 Jan 2022
DOI: 10.15485/1781803, https://www.osti.gov/servlets/purl/1781803/
Dataset
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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
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Sanjib Patra
Charl F J Faul (Host), Ian Manners (Host), Natalie Fey (Host) & Simon Burbidge (Host)
23 Jul 2019 → 30 Jul 2019Activity: Hosting a visitor types › Hosting an academic visitor
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ISF: Future Fuels
Dudley E Shallcross (Speaker)
1 Dec 2018 → 31 Jul 2019Activity: Other activity types › Collaboration
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Computational Discovery and Optimisation of Organometallic Catalysts
Natalie Fey (Speaker)
Nov 2015Activity: Participating in or organising an event types › Invited talk