David Gunn

Experience

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  CMR Fuel Cells (UK) Ltd

  Oct 2008 - Dec 2009

  Catalyst Development Scientist

  As catalyst development scientist at CMR Fuel Cells I was working on, and later managing, a joint research programme with Johnson Matthey and Accelrys (now Biovia). The research involved high throughput computational modelling of electrocatalytic surfaces, specifically investigating the automated screening of fuel cell cathode materials for oxygen reduction reaction performance. The work was funded by the then department of trade and industry under project /5/MAT/6/I/H0379C (iCatDesign). Two thirds of the way through my time at CMR I took over management of the CMR Fuel Cells side of this project and directly supervised post-doctoral staff and a student technician, while directing the areas of research and maintaining the high-level relationships with both Johnson Matthey and Accelrys. Show less

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  STFC

  May 2010 - Sept 2023

  Senior Computational Scientist

  My role at the Hartree Centre, STFC, involves creating and building strong interactions with industry partners to deliver practical, timely, research that can help to direct product development. Naturally, the nature of the research is dependent on the nature of the problem and as a consequence I have become proficient in multiple scientific simulation methods: density functional theory (DFT); molecular dynamics (MD); quantum mechanics/molecular mechanics (QM/MM); dissipative particle dynamics (DPD); kinetic Monte Carlo (KMC). I am involved in the development of new methods for materials simulation, and have implemented these in several codes including Chemshell (QM/MM) and DL_AKMC (adaptive kinetic Monte Carlo). I apply these new methods to problems in energy materials, with high throughput studies of fuel cells, lithium batteries, photovoltaics and thermoelectric materials. I am proficient in Fortran, Python and Perl. DL_AKMC is written with high performance computing in mind, and I have great experience of compiling, optimising, debugging and running on various Unix-based HPC environments, from BlueGenes and iDataplexes to Cray systems. Show less

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  Materials Nexus

  Sept 2023 - now

  Senior Scientific Software Developer

  In my current capacity as Senior Scientific Software Developer at Materials Nexus, I am playing a crucial leadership role in steering our efforts towards creating a sustainable future. My responsibilities are multifaceted and pivotal to the advancement of our ambitious project: a state-of-the-art material discovery platform that is set to transform the pace at which new, environmentally friendly materials are developed. Central to my role is the task of significantly expanding the capabilities of our platform. This involves not only the enhancement of our materials modelling suite to accurately predict the properties of novel material classes but also the meticulous atomistic modelling of potential candidate systems.Being part of this dynamic seed-stage startup from the early stages, I've been instrumental in shaping the direction of our development team. My position involves a hands-on leadership approach, where I collaborate closely with Materials Nexus's core leadership team. Together, we craft the strategic roadmap for our platform's development, focusing on leveraging machine learning and quantum mechanics to revolutionize material discovery.My role also encompasses the design and orchestration of high-throughput calculation workflows, a critical component in our quest to accelerate the development of new materials. I ensure these workflows are optimized and effectively integrated with our high-performance computing environments, maximizing efficiency and productivity.I am committed to fostering an environment that encourages growth, learning, and the sharing of knowledge, ensuring that our team remains at the cutting edge of materials science and technology. It is extremely exciting to lead a talented team towards the realization of a vision where new materials are discovered at an unprecedented pace, driving forward our commitment to environmental sustainability. Show less