Jiali Gao

52PUBLICATIONS
184CO-AUTHORS
Statistical mechanics in chemistryMathematical aspects of general relativityTheoretical quantum chemistryFree radical chemistryMathematical aspects of classical mechanics, quantum mechanics and quantum information theory
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Publications (52)

|Jun 18, 2026
Good Practices for Simulation Studies Published in The Journal of Physical Chemistry B.

|May 05, 2026
Local Spectral Formulation of the One-Determines-All (ODA) Principle for Multistate Density Functionals.

|Apr 27, 2026
Modeling Triplet Excited-State Energy Transfer (TEET) via Multistate Density Functional Theory with Nonorthogonal State Interaction (MSDFT-NOSI).

|Mar 02, 2026
Allosteric gating of radical transport in ribonucleotide reductase.

Jiali Gao, Xiaohua Chen

|Nov 20, 2025
Multistate Density Functional Theory: Theory, Methods, and Applications.

Yangyi Lu, Jiali Gao

|Aug 06, 2025
ReaxANA: Analysis of Reactive Dynamics Trajectories for Reaction Network Generation.

Hong Zhu, Xin Chen, Jiali Gao

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Frequent Collaborators

8 joint publications

Yangyi Lu

8 joint publications

Jun Zhang

8 joint publications

Yingjie Wang

5 joint publications

Adam Grofe