Inverse Design in Metal Oxides

Inverse Design in Metal Oxides

Simply defined, computational chemists are chemistry’s weather forecasters; we utilise computer theory to anticipate the outcomes of experimental investigations or to understand and predict the structures of molecules and solids. The global pandemic has accelerated the world towards the digitalization of industries and chemistry is not an exception. Computational chemists help experimentalists in the study of structures and characteristics of molecules and materials using computer modelling and simulation, including ab initio quantum chemistry methodologies as well as empirical approaches.

Figure 1. Representative images of an electrostatic potential map and frontier orbitals in several metal oxide molecular clusters. It depicts the attractive or repulsive force felt by a fixed charged (often a point positive charge, i.e., a proton) at various points in space that are equidistant from a molecular surface.

The PI in this project is Dr Laia Vila-Nadal, she established the Laia Vilà-Nadal group in the School of Chemistry at the University of Glasgow, where they explore the broad topic of self-assembly in metal oxides. Computer simulations have represented a breakthrough in materials science and engineering since simulations offer help in directing experimental efforts. First principles multiscale modelling has allowed a deep understanding of materials by enabling accurate prediction of electronic properties of materials at a low computational cost, for instance, band gaps that are crucial for memory device applications. Theoretical calculations on the material stability are of paramount importance for determining their electronic structure and predicting the properties. The LVN group uses several computational tools to understand the properties and formulate new metal oxide cluster structures, see Figure 1.

For more information about the project contact Dr Laia Vilà-Nadal ( Lecturer at the School of Chemistry at the University of Glasgow.

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