| EP/P022308/1 | Beyond Classical Molecular Dynamics: Developing DL_POLY | (P) |
| EP/M022617/1 | CCP5: The Computer Simulation of Condensed Phases | (P) |
| EP/L018616/1 | PACIFIC - Providing a Nuclear Fuel Cycle in the UK for Implementing Carbon Reductions | (C) |
| EP/K030302/1 | Energy and the Physical Sciences:Beta-enhanced thermionic energy converters and nuclear batteries employing nanostructured diamond electrodes | (C) |
| EP/H043292/1 | Experiment and modelling of the growth of CVD diamond: towards a detailed understanding of growth chemistry and mechanisms | (C) |
| EP/H012230/1 | Understanding the chemistry of ceramic materials under irradiation | (P) |
| EP/F000219/1 | Development of a wavefunction-based electronic structure method for Monte-Carlo simulation of fluids | (C) |
| EP/D504929/1 | A National Service for Computational Chemistry Software | (C) |
| GR/S84415/01 | Simulation on the Edge | (C) |
| GR/R55269/02 | UK Computational Chemistry Facility UKCCF | (C) |
| GR/R85952/01 | Ultra-thin Film formation: New Theoretical Approaches and Application to Ceramics | (P) |
| GR/R55269/01 | UK Computational Chemistry Facility UKCCF | (C) |
| GR/N35328/01 | DEPOSITION AND CHARACTERISATION OF THIN FILMS OF CRYSTALLINE CARBON PHOSPHIDE | (C) |
| GR/N29389/01 | UNDERSTANDING THIN FILM GROWTH THROUGH SIMULATION - A HYBRID KINETIC MONTE CARLO/MOLECULAR DYNAMICS METHOD | (P) |
| GR/M53899/01 | POLAR SOLIDS AT HIGH TEMPERATURES: NEW APPROACHES TO MODELLING DISORDER | (P) |
| GR/M34799/01 | JREI: COMPUTATIONAL CHEMISTRY OF MOLECULES, MATERIALS AND ENZYMES | (P) |
| GR/L04931/01 | A CONSORTIUM FOR MPP SUPERCOMPUTING IN MATERIALS CHEMISTRY | (C) |
| GR/L31340/01 | ELECTRONIC STRUCTURE AND CHEMICAL PROCESSES IN MOLECULES AND SOLIDS | (P) |
| GR/L11762/01 | A FACILITY FOR COMPUTATIONAL CHEMISTRY IN THE UNITED KINGDOM | (C) |
| GR/K95420/01 | COMPUTATIONAL STUDY OF OXYFLUORIDE AND RELATED HIGH TEMPERATURE SUPERCONDUCTORS | (C) |
| GR/K05979/01 | POLAR SOLIDS AT HIGH TEMPERATURES AND PRESSURES - THERMODYNAMICS, KINETICS AND MECHANISMS | (P) |
| GR/K48686/01 | MOLECULAR MODELLING AND ELECTRONIC STRUCTURE OF MOLECULES COMPLEXES AND SOLIDS | (C) |
| GR/K41625/01 | A CONSORTIUM FOR MPP SUPERCOMPUTING IN MATERIALS CHEMISTRY | (C) |
| GR/J31803/01 | ELECTRONIC STRUCTURE AND PROCESSES IN MOLECULES, COMPLEXES AND SOLIDS | (C) |
| GR/G38559/01 | SURFACES STUDIES OF TERNARY AND MORE COMPLEX OXIDE CATALYST MATERIALS | (C) |
| GR/H07160/01 | MOLECULAR MODELLING AND ELECTRONIC STRUCTURE OF MOLECULES, CLUSTERS, COMPLEXES AND SOLIDS | (C) |