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.

 

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.

We are an EPSRC Centre for Doctoral Training whose aim is to transform PhD training in theoretical and computational chemistry, and to deliver the research leaders of the future required by both academia and industry. Our students receive integrated, in-depth training in the core activities of fundamental theory, software development, and application to contemporary research challenges.

 

 

 

 

 

 

 

The 2015/2016 TMCS cohort

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​.

Applications now open!

We welcome applications for CDT studentships starting in October 2016.

See this page for details of the application process.
May 10, 2016

Our year-2 cohort joined the MAS CDT students at Warwick University for a three-day Team Working in a Research Environment course. The course, organised by Alison Rodger (Warwick) and Syma Khalid (Southampton), covered aspects of teamwork, scientific communication for a broad audience and identifying personal strengths and weaknesses.

 
September 22, 2015

All 11 members of the first TMCS cohort have successfully passed the MSc in Theoretical and Computational Chemistry, as the culmination of their year-1 training. Four members of the cohort achieved distinctions: Dom Fijan, Jonathan Mannouch, Tim Naginey and Tim Wiles.

Congratulations to all!

 
EPSRC University of Oxford University of Bristol University of Southampton