Shibo Cheng

29PUBLICATIONS
27CO-AUTHORS
Theoretical quantum chemistryElectrical energy generation (incl. renewables, excl. photovoltaics)Structural properties of condensed matterPyrometallurgyOptical properties of materials
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Publications (29)

|Oct 27, 2026
Dual Machine-Learning Prediction of Excited-State Energetics from Ground-State Descriptors and Its Implication on Intramolecular Singlet Fission in Dimeric Chromophores.

|Jun 22, 2026
Parameterizing Oriented External Electric Fields to Engineer Electronic Structure, Adsorption Properties, and CO Oxidation Kinetics on Nonprecious Co4P4 Cluster.

|Jun 16, 2026
Stabilizing antiaromatic C13 through metal encapsulation: a dual stabilization mechanism achieving closed-shell noble-gas-like metal centers and double aromaticity.

|Apr 27, 2026
Phosphate Supply-Driven Interfacial Coordination Microenvironment Dictates the Electronic Structure and Reactivity of Zero-Valent Iron.

|Dec 12, 2025
Metal Encapsulation Engineered Aromaticity Modulation: Transforming Cyclo[16]Carbon From Dual Antiaromaticity to Conflicting or Dual Aromaticity.

Long-Yu Cao, Yan-Zi Yu, Shi-Jun Wang

|Nov 28, 2025
Unprecedented Carbon-like Nanomaterials and Bandgap-Engineered Perovskites from an Octet-Rule-Derived ONa6 Supercarbon Building Block.

Jun Li, Shi-Jun Wang, Shi-Hu Du

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Frequent Collaborators

10 joint publications

Yuxiang Bu

7 joint publications

Jing Chen

3 joint publications

Gang Lu

3 joint publications

Xinyu Song