Dr. Jacob Gavartin from Schrodinger Inc., Cambridge, UK will give a physics seminar on Wednesday 3rd of February 3 pm (room MB3203 in the Minerva Building, no 1 on the university map). His presentation will be on a multi-scale simulation approach in material research. Please join us in attending. The title and abstract are

Atomic-scale Simulation for the Analysis, Optimization and Accelerated Materials Development: Organic Semiconductors

Rapid advancements in quantum theory, computer science and computational power brought about tremendous developments in materials research. Yet the impact of modelling in industrial R&D is somewhat hindered by unclear connection between calculated and experimental parameters, complexity of the calculations and tedious analysis. Towards the resolution of these problems we discuss how a combination of combinatorial chemistry, quantum chemistry and automated calculation workflows provide the basis for rational materials design via virtual screening of molecular materials. The multiscale simulation approach implemented in Schrödinger’s Materials Science Suite^© streamlines efficient generation and screening of structure libraries of molecular semiconductors. We demonstrate how the virtual screening is used to optimize organic light emission diode (OLED) and photovoltaic (OPV) materials with respect to the key intrinsic properties such as oxidation and reduction potentials, reorganization energies, adsorption and emission spectra onsets as well as materials morphology, density, solubility, carrier mobility and triplet exciton harvesting. We also consider how the issues of materials stability and degradation can be addressed. The proposed approach allows to examine huge chemical space of materials and to uncover the structure property relations unattainable by experiment alone. It provides guidance to the synthetic chemists and engineers and narrows down the list of materials candidates for synthesis and analytical testing.