Home - Theory and Modelling in Chemical Sciences

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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Our 2017 TMCS cohort

UKTC 2018 Summer School

Annual Symposium 2018

July 12, 2018

Our annual symposium took place this year on 4th and 5th July in Bristol. This was well attended by students from all cohorts, academics and Industrial partners. the two day programme included students talks, followed by questions from the audience, a poster session and an Industry led session on careers.

Laszlo Berencei and Darren Valentine-Outreach

July 09, 2018

Darren and Laszlo spent a week in Chesterfield in the Peak District, partaking in the OxHOS (Oxford Hands-On Science) 2018 road show. They visited various schools and held workshops to get children between 9-13 years of age more engaged with and interested in science through short science experiments/demonstrations across a wide range of topics.Darren is the co-president of OxHOS, so he deserves special recognition for putting a lot of effort into reaching out to schools and arranging this roadshow.

Callum Bungey-Student Talk

June 28, 2018

Callum, from cohort 3 gave a talk at the European Theoretical Spectroscopy Facility Young Researcher's Meeting on 18th June 2018 in Hamburg at the Centre for Free Electron Laser Science (CEFL). The title of his talk was: "Non-Born-Oppenheimer Electronic-Vibrational Structure".