THE LU GROUP
AI · Quantum Biology
The Lu Group is led by Dr. Yangyi Lu at Shenzhen Bay Laboratory (SZBL). We develop multistate density functional theory, excited-state electronic structure methods, quantum biology models, and AI-enabled approaches for complex chemical and biological systems.
ResearchPushing the Boundaries of
Pushing the Boundaries of
Quantum Chemistry
Highlights
Recent publications, group news, and upcoming events
Recent Publications
View allTarget State Optimization with Density Functional Theory for Computing K-Edge X-ray Absorption Spectra
Zhu, H., Lu, Y., Gao, J.* & Zhang, J.*
J. Chem. Theory Comput.·2026
Multistate density functional theory: Theory, methods and applications
Lu, Y.* & Gao, J.*
WIREs Comput. Mol. Sci.·2025
Multistate density functional theory for local and charge-transfer tripdoublet states from triplet-free radical interactions
Liu, C., Xu, Y., Bao, P.*, Lu, Y.* & Gao, J.*
Adv. Quant. Chem.·2025
Upcoming Group Meetings
MON
13
TUE
14
WED
15
THU
16
FRI
17
Time
12:30 pm
Research
TBA
Literature
TBA
Contact us
Get in Touch
Dr. Yangyi Lu
Principal Investigator
Dr. Yangyi Lu, also written as Lu Yangyi (陆扬懿), leads The Lu Group at Shenzhen Bay Laboratory in Shenzhen, China.
luyy(at)szbl.ac.cn
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