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Materials Research Institute Seminar: Atomic-scale Simulation for the Analysis, Optimization and Accelerated Materials Development with Schrödinger Materials Science Suite, Dr Jacob Gavartin

Image: Dr Jacob Gavartin
Dr Jacob Gavartin

Date: 17 January 2018   Time: 15:00 - 16:00

The first Materials Research Institute Seminar of 2018 welcomes Schrödinger's Dr Jacob Gavartin.

Rapid advancements in quantum theory, computer science and computational power brought about tremendous developments in materials research. Yet the impact of atomic-scale modeling in the 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 materials. After a brief overview of the Schrödinger Materials Science Suite we shall discuss applications in organic electronics and polymers development.

We shall see how the calculations of critical parameters can be automated and what important aspects must be taken into account to achieve a balance between accuracy, efficiency and practical value of the materials screening calculations.

Finally, we shall address the perspectives and challenges of computational modeling for its closer integration with the industrial research and development.

Location:  People’s Palace Room PP1, Mile End Campus
Contact:  Dr Kostya Trachenko
Telephone:  020 7882 6547
Email:  k.trachenko@qmul.ac.uk, jacob.gavartin@schrodinger.com