Xinyu Song

20PUBLICATIONS
7CO-AUTHORS
Theoretical quantum chemistryChemical and thermal processes in energy and combustionTransition metal chemistryMetal organic frameworksOptical properties of materials
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Publications (20)

|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.

|Jul 07, 2026
Predicting Excited-State Energies from Ground-State Descriptors in Thermally Fluctuating π-Conjugated Molecules.

|Jul 07, 2026
Synergistic dual steric-electronic effects of bay-substituents on singlet fission in perylene diimide derivatives.

|Mar 25, 2026
Harnessing the charge-transfer-to-solvent state of aqueous triiodide: A strategy to mitigate I2 trapping and enhance hydrated electron yield.

Ruisi Chang, Hui Dong, Xiufang Song

|Mar 16, 2026
Orbital Topology Overcomes Energetic Constraints: Conjugation Expansion Breaks the Inverse Relationship between SOMO Splitting and Spin Coupling for Giant Ferromagnetic Coupling in Organic Diradicals.

Xiangyun Zheng, Zhiru Zhang, Xinyu Song

|Feb 02, 2026
Cross-plane magnetic coupling in carbon-based diradicals with one-electron σ-bond regulated by conjugative substituent engineering.

Zhuxiao Li, Zhiru Zhang, Jianxiang Xin

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Frequent Collaborators

20 joint publications

Yuxiang Bu

3 joint publications

Shibo Cheng

2 joint publications

Gang Lu

2 joint publications

Xiufang Song