"PhD Position Computational Modeling and in Silico Design of Dynamic Hydrogenation Catalysis"

Job Summary

We are looking for a motivated PhD candidate with a strong background in chemistry and a keen interest in computational chemistry and catalysis to join the NWO VICI-funded project DYNACAT in the ISE group by prof. dr. Evgeny Pidko. This project aims to uncover new principles for improving the durability and efficiency of earth-abundant molecular hydrogenation catalysts.

Responsibilities

In this position, you will develop a next-generation high-throughput testing platform to combine and automate kinetic and spectroscopic analysis of catalytic reactions under realistic conditions. You will contribute to the development of operando computational models and automated in silico screening tools that account for catalyst dynamics, deactivation pathways, and condition-dependent reactivity. Additionally, you will work with advanced quantum chemical methods and/or machine learning techniques to understand catalyst stability and reactivity, explore reaction networks, and construct computational workflows to guide the design of new catalytic systems.

Qualifications and Requirements

The candidate should hold a MSc degree in theoretical or computational chemistry, physical chemistry, or a related discipline. They must have experience with quantum chemical calculations (e.g., DFT) and computational catalysis. Interest in automation, reaction network analysis, or data-driven catalyst design is required. The candidate should be enthusiastic about chemistry, reaction mechanisms, and motivated by fundamental scientific questions. They need to be skilled in computational chemistry, physical chemistry, and programming, and fluent in English with good scientific presentation and writing skills. The role involves working in a team with chemical engineers, organometallic chemists, and data scientists.

What the Employer Offers

A highly interdisciplinary and collaborative research environment, access to cutting-edge computational tools and supercomputer facilities, opportunities to shape and lead the development of new theories in catalysis and reactivity, and an inclusive and dynamic group with strong international and cross-disciplinary connections. This position is part of the Inorganic Systems Engineering (ISE) group at TU Delft.