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.

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​.

September 23, 2016

Congratulations to all members of the second TMCS cohort who completed successfully the MSc in Theoretical and Computational Chemistry at the end of their year-1 training, and to the seven students who achieved distinctions in the MSc: Silvia Amabilino, Jake Bowerbank, Joe Lawrence, Robert Shaw, Weng-Hong Sio, Stash Welsh and Xinglong Zhang.

 
September 14, 2016

UKTC2016 students presented their research at an evening poster session, with poster prizes kindly provided by the journal Molecular Physics. The Molecular Physics Poster Prize winners were Victoria Oakes (KCL) and Matthew Ryley (Nottingham), pictured together with (L-R) Profs Fred Manby, George Jackson and David Logan.

 

 
September 14, 2016

The two-week National Training School in Theoretical Chemistry, sponsored by EPSRC and supported by the Royal Society of Chemistry, took place in September 2016. The School provides a broad-based introduction to key concepts and techniques which underpin research in theoretical and computational chemistry.

 
EPSRC University of Oxford University of Bristol University of Southampton