Beate Paulus

Beate Paulus is a Professor for Theoretical Chemistry at the Freie Universität Berlin, affiliated with the Chemistry and Biochemistry college and the Chemistry department. Her research focuses on advanced quantum chemical methodologies and applications to 2D materials, spintronics, and catalysis.

• Current affiliation: Freie Universität Berlin
• Key research areas: Quantum Chemistry, Density Functional Theory, 2D Materials, Spintronics, Electrocatalysis

Her work spans computational modeling of electronic structures, magnetic properties, and chemical reactions using Density Functional Theory (DFT) with specialized corrections. She investigates systems like MoS2, graphene heterostructures, and transition metal complexes, aiming to understand and optimize properties for energy applications, biosensors, and nanoelectronics.

Recent publications highlight her contributions to quantum mechanical fluorine tunnelling, spin-selective transport in doped nanoribbons, and surface functionalization strategies for 2D materials. Her group also explores mechanically interlocked molecules and redox-responsive polymers with potential biomedical applications.

Beate Paulus leads the Paulus Group, which actively publishes in high-impact journals and collaborates on interdisciplinary projects involving experimental and theoretical approaches.