Computational Modelling Group

Dr Denis Kramer

Engineering Sciences (FEE)
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Denis Kramers research interests focus on electrochemical energy conversion technologies such as fuel cells and batteries. He mainly works at the interface between theory and experiment, combining state-of-the-art computational materials design (based on DFT) with advanced electrochemical characterisation and synthesis techniques to discover technology-enabling materials for these devices. His current interests include the electrochemistry of oxide surfaces, the thermodynamics of binary nano-particles, and phase stability of multi-component systems in aqueous environments.

Research Interests

Life sciences simulation: Biomedical

Physical Systems and Engineering simulation: Advanced Materials, Catalysis, Electromagnetism, Energy, Materials, Metals, Tribology

Algorithms and computational methods: Agent-Based Negotiation, Artificial Neural Networks, Density functional Theory, Distributed computing, Game Theory, Graph Theory, Molecular Dynamics, Molecular Mechanics, Monte Carlo, Multi-scale, Quantum Chemistry

Visualisation and data handling methods: Database

Simulation software: CASTEP

Visualisation and data handling software: Blender, MySQL, Oracle

Software Engineering Tools: Eclipse, SVN

Programming languages and libraries: C, C++, Fortran, Java, Mathematica, Matlab, MPI, Python

Computational platforms: HECToR, Iridis, Linux, Mac OS X

Transdisciplinary tags: Complex Systems, HPC, NGCM, Scientific Computing

Denis's team members

Jonathon Waters
Postgraduate Research Student, Engineering Sciences (FEE)