1. Theory Research Interest Group
Expertise
• We have a broad range of expertise in the development and
application of theoretical and computational chemistry.
• The group is highly interdisciplinary and collaborative, and
currently contains over a hundred sta↵ and students.
• Our overall aims are to deepen understanding of the
properties of quantum and molecular systems, to explain and
interpret experimental data, and to design new algorithms and
tools for modelling, simulation and data manipulation.
• Our contributions include the identification of therapeutic
small molecules, new approaches to exploit experimental data,
and design of self-assembling nanostructures, catalysts,
sensors, and crystals.
2. Theory Research Interest Group
Research Themes
• Atomic and molecular clusters (Althorpe, Wales)
• Chemoinformatics, small molecule property prediction, and
semantics (Bender, Glen, Goodman)
• Condensed matter, including amorphous materials, glasses,
and molecular crystals (Frenkel, Wales)
• Data analytics (Colwell, Glen)
• Electronic structure, including applications to surface science
and electrochemistry (Alavi, Sprik, Thom, Wales)
• Interpretation of experimental data
(Bender, Glen, Goodman, Vendruscolo)
3. Theory Research Interest Group
Research Themes Continued
• Molecular recognition and drug design (Bender, Glen)
• Reaction mechanisms, ranging from detailed quantum
dynamics to characterisation of rare events
(Althorpe, Goodman, Wales)
• Self-assembly of new materials (Frenkel, Wales)
• Structure, dynamics and thermodynamics of biomolecules and
colloids (Bender, Colwell, Frenkel, Glen, Vendruscolo, Wales)
• Structure prediction (global optimisation) including molecular
crystals, nanoalloys, and biomolecules (Wales)
4. Theory Research Interest Group
Quantum Dynamics/Molecular Clusters Example
J. O. Richardson, C. P´erez, S. Lobsiger, A. A. Reid, B. Temelso, G. C. Shields,
Z. Kisiel, D. J. Wales, B. H. Pate and S. C. Althorpe,
‘Concerted Hydrogen-Bond Breaking by Quantum Tunnelling in the Water
Hexamer Prism’, Science, 351, 1310–1313, 2016.
5. Theory Research Interest Group
Electronic Structure/Energy Storage
Li0.5MnO2 is a Li ion cathode material, which undergoes a layered to spinel
transformation upon delithiation, as a result of Mn migration.
Trivalent dopants (Al3+
, Cr3+
, Fe3+
, Ga3+
, Sc3+
and In3+
) can increase the
barrier for Mn migration if they are in the first cation coordination sphere.
(J. Phys. Chem. C, 120, 19521, 2016.)
Left: Transition state for Mn di↵usion between octahedral and square pyramidal sites.
Right: Mn migration pathways for dopant ions.
6. Theory Research Interest Group
Electronic Structure/Surface Catalysis Examples
• Hydrocarbon dissociation on Pt{110} (1 ⇥ 2).
For ethane, low barriers (0.3 to 0.4 eV) are found for initial formation of ethene
and ethylidene, medium barriers (0.7 to 1.1 eV) are found for dehydrogenation
of C2H4 fragments to vinylidene and ethyne, and high barriers in excess of
1.45 eV arise for further dehydrogenation.
The pathways with the lowest barriers generally correspond to reactants and
products in their most stable surface configurations.
(J. Chem. Phys., 126, 044710, 2007)
• Ammonia synthesis and dissociation on Fe{211}: the Haber-Bosch process.
Calculations predict that nitrogen can be hydrogenated above 340 K, with key
intermediates surface imidogen (NH) and amino (NH2) and ammonia evolved
at temperatures above 570-670 K, depending on surface coverage.
(J. Phys. Chem. C, 113, 15274, 2009).
7. Theory Research Interest Group
Granular Material
S. Martiniani, K. J. Schrenk, J. D. Stevenson, D. J. Wales and D. Frenkel,
‘Turning Intractable Counting into Sampling’, Phys. Rev. E, 93, 012906, 2016.
8. Theory Research Interest Group
Granular Material
S. Martiniani, K. J. Schrenk, J. D. Stevenson, D. J. Wales and D. Frenkel,
‘Turning Intractable Counting into Sampling’, Phys. Rev. E, 93, 012906, 2016.
9. Theory Research Interest Group
Granular Material
S. Martiniani, K. J. Schrenk, J. D. Stevenson, D. J. Wales and D. Frenkel,
‘Turning Intractable Counting into Sampling’, Phys. Rev. E, 93, 012906, 2016.
