Embedded Files
Software Development
Personal research interests and ongoing development:
Algorithm Development — Exploring efficient computational methods
PES Exploration Automation — Automating potential energy surface mapping workflows
Catalysis of Metal Complexes — Computational studies on coordination chemistry and catalytic mechanisms
Development tools in progress. Machine learning applications coming soon.
Cafe
Cafe
PCMQ Cluster — Platform for Chemistry and Materials Quests
A private HPC cluster for computational chemistry research.
Currently under construction.
Software Stack: ORCA · xtb · Quantum ESPRESSO · Psi4
Coming soon — tools, scripts, and publications related to personal research interests.
Open to Collaboration
Interested in projects related to Machine Learning, Computational Chemistry, Physical Chemistry, or Materials research? Have an idea you'd like to explore together? Feel free to reach out for discussion.
📧 yilin.liu@pcmq.net
📧 dapeng.zhang@pcmqc.com (changing to @pcmq.net in Oct 2026)
Curiosity drives my research. Inspiration comes from unexpected places, and I pursue what sparks my interest.
These are my "hobbies" outside of work, though my job is also research.
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