Institute of Chemical Engineering

Tunable Osmium Complexes as pH-Insensitive Redox Reportersfor Electrochemical Biosensing

Abstract The lack of robust and tunable redox reporters continues to hinder the development of high-performance electrochemical biosensors. In this work, we present a combined computational and experimental investigation of a family of water-compatible Os(II) complexes as pH-inse...

BenchmarkingUniversal Machine-Learning InteratomicPotentials for Accelerated Adsorption Energy Evaluation with DFT Single-PointCalculations

Abstract Adsorption-energy calculations are essential for understanding molecule–surface interactions, but full DFT optimization remains too expensive for high-throughput screening. Here, we use a DFT single-point workflow as a platform to benchmark universal machine-learning int...