Chemical Theory and Computation

The interrelated fields of Chemical Theory and Chemical Computation form the basis of the CTC research theme in Chemistry at Lancaster.

Chemical theory seeks to describe the underlying physical phenomena that give rise to chemistry and the properties of atoms, molecules, and materials. The resultant theories and models typically leads to mathematical problems that are so complex, they can only be solved using computer-based techniques.

The CTC at Lancaster is researching into both improving the fundamental description of chemical systems (chemical theory), and the applications of new and existing techniques to chemical, physical and biological problems (chemical computation), to provide insight and interpretation of experimental-based research.

The ultimate aim of our research is to improve the methodologies we employ to the stage that they can be used to predict the chemical properties of a molecule, material or system in advance of the experiment. This would allow us to design molecules with highly tailored properties.

Our research is supported by University-based computational facilities such as the High-End Computing cluster, UK-based facilities, and local Departmental facilities. As part of the new building redevelopment program, we will be provided with custom-designed space and equipment to support our research needs. We also have a multitude of computational codes available.

Much of our research is in collaboration with experimentalist colleagues, both here at Lancaster, and elsewhere. This collaboration typically takes the form of the identification of interesting applications of our techniques, or through highlighting the failings of existing techniques, thus focusing our efforts to improve the techniques at our disposal.

Current active research projects include:

  • Studying and predicting the luminescent properties of late-transition metal complexes
  • Development of new methods in density functional theory
  • Structural modelling of porous materials
  • Development of automated generation of network materials in amorphous and crystalline form
  • Simulating properties of porous materials
  • Materials design
  • Molecular self-assembly and crystallisation