Computational and Theoretical Chemistry

  • School of Chemistry University of Bristol Cantock's Close Bristol BS8 1TS

    United Kingdom

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.

    Research Output

    Solids: Bonding and Electronic Properties

    Allan, N. L., 1 Jan 2021, Solid State Chemistry: An Introduction (5th edition) . CRC Press, p. 159-185

    Research output: Chapter in Book/Report/Conference proceedingChapter 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 journalArticle (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 journalComment/debate (Academic Journal)


    Student theses

    Atmospheric inverse modelling of biospheric carbon dioxide fluxes in the UK and Europe

    Author: White, E., 19 Mar 2019

    Supervisor: Rigby, M. (Supervisor)

    Student thesis: Doctoral ThesisDoctor of Philosophy (PhD)


    Causes, Magnitudes and Atmospheric Implications of Kinetically Limited Diffusion in Organic Aerosol

    Author: Ingram, S. T., 6 Dec 2019

    Supervisor: Reid, J. P. (Supervisor) & Glowacki, D. R. (Supervisor)

    Student thesis: Doctoral ThesisDoctor of Philosophy (PhD)


    Computational design, construction, and characterisation of artificial peroxidases

    Author: Jenkins, J., 19 Mar 2019

    Supervisor: Anderson, R. (Supervisor) & Mulholland, A. (Supervisor)

    Student thesis: Doctoral ThesisDoctor of Philosophy (PhD)



    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


    Sanjib Patra

    Charl F J Faul (Host), Ian Manners (Host), Natalie Fey (Host) & Simon Burbidge (Host)

    23 Jul 201930 Jul 2019

    Activity: Hosting a visitor typesHosting an academic visitor

    ISF: Future Fuels

    Dudley E Shallcross (Speaker)

    1 Dec 201831 Jul 2019

    Activity: Other activity typesCollaboration

    Computational Discovery and Optimisation of Organometallic Catalysts

    Natalie Fey (Speaker)

    Jul 2015

    Activity: Participating in or organising an event typesInvited talk