Research output per year
Research output per year
Organisation 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.
Collaborations and top research areas from the last five years
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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#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol
Dommer, A., Casalino, L., Kearns, F., Rosenfeld, M., Wauer, N., Ahn, S-H., Russo, J., Oliveira, S., Morris, C., Bogetti, A., Trifan, A., Brace, A., Sztain, T., Clyde, A., Ma, H., Chennubhotla, C., Lee, H., Turilli, M., Khalid, S., Tamayo-Mendoza, T., & 32 others, Jan 2023, In: International Journal of High Performance Computing Applications. 37, 1, p. 28-44 17 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access7 Citations (Scopus) -
Active Brownian particles in random and porous environments
Moore, F., Russo, J., Liverpool, T. B. & Royall, C. P., 14 Mar 2023, In: The Journal of Chemical Physics. 158, 10, 104907.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access1 Citation (Scopus) -
Airborne observations over the North Atlantic Ocean reveal the importance of gas-phase urea in the atmosphere
Matthews, E., Bannan, T. J., Khan, M. A. H., Shallcross, D. E., Stark, H., Browne, E. C., Archibald, A. T., Mehra, A., Bauguitte, S. J-B., Reed, C., Thamban, N. M., Wu, H., Barker, P., Lee, J., Carpenter, L. J., Yang, M., Bell, T. G., Allen, G., Jayne, J. T., Percival, C. J., & 3 others, 14 Jun 2023, In: Proceedings of the National Academy of Sciences of the United States of America. 120, 25, p. e2218127120 7 p., e2218127120.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access
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 (2022R2)
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. J. (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. G. (Creator), Steel, P. (Creator), Vollmer, M. (Creator), Wang, H. J. R. (Creator), Yao, B. (Creator), Young, T. D. S. (Creator) & Zhou, L. (Creator), Environmental System Science Data Infrastructure for a Virtual Ecosystem; Advanced Global Atmospheric Gases Experiment (AGAGE), 26 Jul 2023
DOI: 10.15485/1909711, https://www.osti.gov/servlets/purl/1909711/
Dataset
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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), 19 Jul 2023
DOI: 10.15485/1871341, https://www.osti.gov/servlets/purl/1871341/
Dataset
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Atmospheric oxygen as a tracer for fossil fuel carbon dioxide: a sensitivity study in the UK
Chawner, H. (Creator), Adcock, K. E. (Creator), Arnold, T. (Creator), Artioli, Y. (Creator), Dylag, C. (Creator), Forster, G. L. (Creator), Ganesan, A. L. (Creator), Graven, H. (Creator), Lessin, G. (Creator), Levy, P. (Creator), Luijx, I. T. (Creator), Manning, A. (Creator), Pickers, P. A. (Creator), Rennick, C. (Creator), Rodenbeck, C. (Creator) & Rigby, M. L. (Creator), Zenodo, 2023
DOI: 10.5281/zenodo.7681834, https://zenodo.org/record/7681834
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