Home - Theory and Modelling in Chemical Sciences

2016 TMCS Open Day

Mulholland group: structure of a reaction intermediate in an enzyme (hen egg white lysozyme) from modelling with combined quantum mechanics/molecular mechanics (QM/MM) methods.

Mulholland group: structure of a reaction intermediate in an enzyme (hen egg white lysozyme) from modelling with combined quantum mechanics/molecular mechanics (QM/MM) methods.

Wilson group: the ring structure of a bilayer of vitreous silica.

Wilson group: the ring structure of a bilayer of vitreous silica.

Khalid group: visualization of lipid flow on a 50nm diameter vesicle, using streamline methodology. Colours represent the displacement of lipids.

Paton group: saddle points on the computed potential energy surface for an organic reaction, the Pictet-Spengler cyclisation, show six-membered ring formation to be kinetically favoured.

Paton group: saddle points on the computed potential energy surface for an organic reaction, the Pictet-Spengler cyclisation, show six-membered ring formation to be kinetically favoured.

Clary group: quantum dynamics of the Cl+CHD<sub>3</sub> → HCl + CD<sub>3</sub> reaction.

Clary group: quantum dynamics of the Cl+CHD₃ → HCl + CD₃ reaction.

Doye group: a DNA tetrahedron assembled from four 3-arm motifs as modelled by oxDNA.

Doye group: a DNA tetrahedron assembled from four 3-arm motifs as modelled by oxDNA.

Galpin/Logan groups: conductance of a strongly correlated double quantum dot calculated by the numerical renormalization group.

Galpin/Logan groups: conductance of a strongly correlated double quantum dot calculated by the numerical renormalization group.

Skylaris group: linear-scaling density functional theory using the ONETEP program, applied to catalysis on metallic nanoparticles.

Skylaris group: linear-scaling density functional theory using the ONETEP program, applied to catalysis on metallic nanoparticles.

Barford group: Exciton wavefunctions in the light emitting polymer, poly(para-phenylene).

Barford group: Exciton wavefunctions in the light emitting polymer, poly(para-phenylene).

Glowacki group: New interactive interfaces for GPU-accelerated molecular dynamics.

Glowacki group: New interactive interfaces for GPU-accelerated molecular dynamics.

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Theory and computer modelling play an increasingly central role in chemical and allied sciences, providing the means to understand, predict and design new molecules and materials.

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TMCS is formed as a consortium of leading research groups from the Universities of Oxford, Bristol and Southampton, so our students will benefit from expertise right across the subject, and from our strong links with prospective employers across a range of sectors.

In addition to offering integrated doctoral training at the Universities of Oxford, Bristol and Southampton, up to four places on the year-one programme will be available to outstanding students with PhD positions at other universities, at no cost to them or their host institution, every year.

Our 2016 TMCS cohort

Summer Picnic and Sports Day

June 16, 2017

On 14th June all our cohorts joined forces with the DTC and had a summer picnic and sports day with their students. We were lucky with the weather, as you can see from these pictures!

Cohort 3:Team building workshops in Warwick

May 16, 2017

Cohort 3 attended a 3 day workshop, with the University of Warwick, from 2-4th May this year.The aim of this course was to provide postgraduate research students with an opportunity to build their understanding, skills and confidence in the key areas of team working in order to enhance their overall effectiveness as they pursue their research studies.

Poster Prize: Jonathan Mannouch

May 12, 2017

Jonathan Mannouch, a member of Cohort 1, won a prize for his poster presentation: "Exciton Relaxation Dynamics in TT-Conjugated Polymer Systems" at the annual graduate student meeting of the RSC Theoretical Chemistry Group, which was held on 10th May 2017, in Southampton. Well done Jonathan!