Schrödinger and Dr. Mark E. Thompson, Professor of Chemistry at the University of Southern California, announced today their joint research collaboration to advance the development and design of organic semiconductor materials through use of atomic-scale simulations. Professor Thompson is a pioneer and leading developer of organic optoelectronic materials, having received the Materials Research Society medal award and the Jan Rajchman Prize from the Society for Information Display for his group’s achievements in the area of organic display materials. Organic semiconductors are a class of materials that have a wide range of electronic device applications, including organic solar cells and detectors, organic light-emitting diodes (OLEDs), and thin-film transistors.

Evaluating expansive chemical space to identify good synthetic targets for organic semiconductors is a challenge that limits the rate of new organic materials development. Schrödinger has previously developed software tools for the discovery of new drug candidates through a method known as virtual screening, which involves the use of high-throughput simulation techniques to predict the candidate systems’ chemical properties followed by ranking to identify the most promising lead systems. One of the focuses of this collaboration is to leverage these virtual screening methods for the discovery of novel organic semiconductor materials.

Atomic-scale simulation for organic semiconductor discovery, analysis, and optimization is poised to make a dramatic contribution, informing experimental work in this area and significantly reducing the cost and time to new effective solutions. “It helps to identify new synthetic directions and removes uncertainty, providing critical information about the property limits of a targeted design space,” says Professor Thompson. “Developing automated search methods and high-throughput simulation is the next stage in chemical simulation and we believe it will have significant impact on the speed of innovation in specialty chemicals, materials, and processes at the heart of advanced technologies,” adds Dr. Mathew D. Halls, Schrödinger’s Director of Materials Science.

Schrödinger’s Materials Science Suite 1.0 is available now and provides atomic-scale simulation capabilities for chemical systems used in a wide range of technological applications, including optoelectronics, functional additives, engineered catalysts, and reactive precursors.