Hongde Yu

Humboldt Postdoc

About Me

Hongde Yu is a Humboldt Postdoctoral Fellow and subgroup leader at Technische Universität Dresden, specializing in the computational design of organic 2D crystals for applications in magnetism, transport, and photocatalysis.

Interests

2D polymers
MOFs
COFs
Magnetism
Photocatalysis

Education

PhD Physical Chemistry
Tsinghua University, P. R. China
BSc Chemistry (major), Computer Science (minor)
Tsinghua University, P. R. China
Visiting student
University of Illinois at Urbana-Champaign (UIUC), U.S.A.

My Research

My research interest is in prediction and design of functional materials with computational chemistry and machine learning techniques, focusing on covalent organic frameworks (COFs) and metal-organic frameworks (MOFs), especially their electronic structures, magnetic, catalytic and charge transport properties.

Magnetic Carbon (MagCar)

Spins in Organic Radicals

In contrast to most closed-shell organic systems, radical molecules feature unpaired electrons, leading to fascinating open-shell electronic structures. Our research focuses on polycyclic aromatic hydrocarbons (PAHs) with precisely engineered topologies that stabilize radical states. By designing specific molecular shapes—such as triangular graphene fragments—and incorporating unique geometries like Clar’s goblet and olympicene, as well as introducing heteroatoms, we are able to control their spin states (e.g., S = 1/2, 1, 3/2, etc.). These radicals act as fundamental building blocks for metal-free materials with extended π-conjugation, providing a powerful platform to explore electron correlation and magnetism within carbon-based frameworks.

Metal-Free Magnetism in 2D Polymers

We explore how magnetism can emerge purely from carbon and light elements—without the need for transition metals. We design two-dimensional π-conjugated networks such as the Honeycomb-Kagome lattice. These materials exhibit robust spin polarization originating from the intrinsic topology and electronic structure of their building blocks. Remarkably, exotic quantum phenomena have been observed in these systems, including Stoner ferromagnetism and Mott-Hubbard insulating behavior, highlighting the strong correlation effects inherent in purely organic frameworks. Our work demonstrates that magnetism can be engineered in metal-free materials by manipulating the topology, connectivity, and chemical components at the molecular level, paving the way for sustainable spintronic devices and quantum technologies.

Recent Selected Publications

Hongde Yu, Yu Jing, Thomas Heine (2024). Physics and Chemistry of Two-Dimensional Triangulene-Based Lattices. Accounts of Chemical Research, 2025, 58(1), 61-72.

PDF Cite DOI

Hongde Yu, Thomas Heine (2024). Prediction of Metal-Free Stoner and Mott-Hubbard Magnetism in Triangulene-Based Two-Dimensional Polymers. Science Advances, 2024, 10(40), eadq7954.

PDF Cite DOI

Hongde Yu, Thomas Heine (2023). Magnetic Coupling Control in Triangulene Dimers. Journal of the American Chemical Society, 2023, 145(35), 19303-19311.

PDF Cite DOI

Hongde Yu, Jianwei Sun, Thomas Heine (2023). Predicting Magnetic Coupling and Spin-Polarization Energy in Triangulene Analogues. Journal of Chemical Theory and Computation, 2023, 19(12), 3486–3497.

PDF Cite DOI

Hongde Yu, Dong Wang (2022). Suppressing the Excitonic Effect in Covalent Organic Frameworks for Metal-Free Hydrogen Generation. JACS Au, 2022, 2(8), 1848–1856.

PDF Cite DOI

Hongde Yu, Dong Wang (2020). Metal-Free Magnetism in Chemically Doped Covalent Organic Frameworks. Journal of the American Chemical Society, 2020, 142(25), 11013–11021.

PDF Cite DOI

See all

Contributed Talks