ACS Fall 2022, Chicago, IL & Hybrid

August 21, 2022 to August 25, 2022

Schrödinger is proud to be participating in the ACS Fall 2022 conference taking place on August 21st-25th, 2022 in Chicago, Illinois. Join us for a presentation by Mathew Halls, Senior Vice President of Materials Science at Schrödinger, titled “Accelerating chemical discovery with megascale quantum chemistry”. For more information, please visit the meeting website.

Speaker: Mathew Halls, Senior Vice President of Materials Science
Date/Time: Tuesday, August 23, 2022 from 10:50 AM - 11:20 AM CDT
Location: Room S401a at McCormick Place Convention Center

Abstract:
Over the past decade the role of quantum chemical calculations has expanded from being a retrospective and explanatory technique, to being a powerful chemical discovery and optimization tool. This shift was driven by advances in computer hardware, the efficiency and robustness of algorithms, and accuracy of quantum chemical methods. The impact of quantum chemistry for molecular discovery is amplified by the availability of effectively "limitless" computational resources enabling the execution of megascale projects, executed in an embarrassingly parallel fashion. Megascale quantum chemistry is accelerating materials and specialty chemical development and driving innovation by helping to navigate chemical design space; revealing structure-property relationships and identifying promising chemical candidates for experimental realization. In this presentation, examples are discussed that demonstrate quantum chemical megaruns for computationally driven materials discovery projects.

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