Mark Sims

Mark Sims is an Assistant Professor in Computational Chemistry at Northumbria University's Applied Sciences Department. His work bridges computational and experimental studies of ordered materials, focusing on self-assembly processes and molecular design.

• University of York (MChem 2011, PhD 2015)
• Postdoctoral Research Associate (2015) with Dr. John Moore and Prof. John Goodby
• Northumbria University (2017–present)

His research specializes in:

• Liquid crystal modeling: Investigating de Vries behavior and SmC–SmA phase transitions via atomistic simulations.
• Bioorthogonal chemistry: Rationalizing reaction kinetics of strained alkynes using ab-initio methods.
• Actinide extraction: Calculating binding properties of 1,2,4-triazine ligands for nuclear reprocessing applications.
• X-ray scattering analysis: Quantifying alignment in self-organizing systems and addressing data processing errors.

Recent publications highlight his computational expertise in designing ligands for nuclear reprocessing (2025) and unraveling complex reaction mechanisms in bioorthogonal systems (2024, 2023). Collaborations with Dr. Valery Kozhevnikov and Dr. Frank Lewis drive interdisciplinary projects in these fields.

Key contributions include:

• Developing computational frameworks to predict liquid crystal behavior
• Advancing ligand selectivity for actinide over lanthanide extraction
• Elucidating stereoselective ring expansion reactions
• Creating modular approaches for emissive materials design