A High-Throughput Computational Protocol for Tuning Molecular Properties: Application to ESIPT Chromophores

Over the past decade, improvements in computing power and theoretical approaches have enabled high-throughput computational investigations of systems. In this work, we present the development of a simple automated computational protocol for the study of molecular substitutions to known molecules, which minimizes human error and effort while capitalizing on existing calculations to optimize computational cost. We demonstrate the use of our protocol on three test-cases of known chromophores undergoing intramolecular proton transfer: (1) a focused study of 12 molecular derivatives, where the protocol is run locally on a standard laptop, (2) a larger study of 169 derivatives, which allows for investigation of trends influencing ground- and excited-state reactivity, and (3) a realistic study of how our protocol could be used to investigate a large (over 700) set of derivative molecules and select candidates fulfilling required criteria for a particular given application. Our protocol, available online, is designed to be user-friendly and lightweight and enables efficient and straightforward screening of hundreds of molecular derivatives.