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.

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Profiles

Professor Neil L Allan

neil.allan@bristol.ac.uk

Soft Matter, Colloids and Materials
Computational and Theoretical Chemistry
School of Chemistry - Professor of Physical Chemistry

Person: Academic , Member

Dr Natalie Fey

Natalie.Fey@bristol.ac.uk

School of Chemistry - Senior Lecturer
Synthesis
Supramolecular and Mechanistic Chemistry
Catalysis
Computational and Theoretical Chemistry

Person: Academic , Member

Dr David R Glowacki

glowacki@bristol.ac.uk

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

936 Article (Academic Journal)
19 Conference Contribution (Conference Proceeding)
16 Article (Specialist Publication)
15 Chapter in a book
41 More

Anisotropic viscoelastic phase separation in polydisperse hard rods: non-sticky gelation

Ferreiro-Córdova, C., Royall, C. P. & Van Duijneveldt, J. S., 18 Feb 2020, In : Proceedings of the National Academy of Sciences of the United States of America. 117, 7, p. 3415-3420 6 p.

Research output: Contribution to journal › Article (Academic Journal)

Atmospheric toluene and benzene mole fractions at Cape Town and Cape Point and an estimation of the hydroxyl radical concentrations in the air above the Cape Peninsula, South Africa

Kuyper, B., Wingrove, H., Lesch, T., Labuschagne, C., Say, D., Martin, D., Young, D., Khan, M. A. H., O'Doherty, S., Davies-Coleman, M. T. & Shallcross, D. E., 16 Jan 2020, In : ACS Earth and Space Chemistry. 4, p. 24-34 11 p.

Research output: Contribution to journal › Article (Academic Journal)

Bayesian spatiotemporal inference of trace gas emissions using an integrated nested Laplacian approximation and Gaussian Markov random fields

Western, L. M., Sha, Z., Rigby, M., Ganesan, A., Manning, A. J., Stanley, K. M., O'Doherty, S., Young, T. D. S. & Rougier, J., 28 Apr 2020, In : Geoscientific Model Development. 13, p. 2095–2107 13 p.

Research output: Contribution to journal › Article (Academic Journal)

Open Access

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