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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.

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.

Our 2016 TMCS cohort

Congratulations!

September 20, 2017

Congratulations to the third TMCS cohort, who all successfully completed the MSc in Theoretical and Computational Chemistry at the end of their year 1 training. Laszlo Berencei, Callum Bungey, Tim Burd, Tom Fay, Rocco Meli, Jonathan Milward and David Morley are the seven students from the cohort, who achieved distinctions.

Chemistry and blogs

July 26, 2017

All 3 blogs that students created with Dr Natalie Fey are now available at:

http://bit.ly/2w322DM

http://bit.ly/2vaf1az

http://bit.ly/2uFh8QE

TMCS Symposium 2017

July 25, 2017

We held our first annual symposium on 20-21st July in Oxford, delegates included students from all 3 cohorts, as well as industrial partners, advisory board members, academics and supervisors. The two days included presentations from cohort 1, guest talks, a poster session from the students, outreach presentations and demonstrations from cohort 1 and 2 and careers discussions.

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!