Polymer Reaction Engineering XII
Date & Time - June 1st-6th, 2025
Location - Clearwater Beach, Florida
Schrödinger is excited to be participating in the Polymer Reaction Engineering XII conference taking place on June 1st – 6th in Clearwater Beach, Florida. Join us for a presentation by Pavel Dub, Senior Principal Scientist and Product Manager at Schrödinger, titled “Automated digital design of homogeneous polymerization catalysts.”
Automated digital design of homogeneous polymerization catalysts
Panel Participant:
Pavel Dub, Senior Principal Scientist and Product Manager, Schrödinger
Abstract:
The identification of molecular polymerization catalysts that offer both high selectivity and reaction rates poses a significant challenge in modern homogeneous catalysis. Traditionally, this process relies on a lengthy and costly experimental trial-and-error approach. Here, we present a groundbreaking digital approach to molecular polymerization catalyst design, featuring an automated computational workflow that can automatically predict both selectivity and turnover frequencies (or rate constants) directly from quantum mechanics (Figure 1). Our workflow is accessible through a user-friendly Graphical User Interface (GUI), making it suitable for both experienced users and first-time users with no prior experience in modeling.