Jingzhi Pu

15PUBLICATIONS
76CO-AUTHORS
Theoretical quantum chemistryNanoscale characterisationComputational complexity and computabilityPhotochemistryReinforcement learning
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Publications (15)

|Mar 18, 2026
Enhancing Gaussian process regression-accelerated QM/MM free energy simulations using atomic environment descriptors.

Ryan Snyder, Dongru Li, Tinh Ho

|Feb 10, 2025
Anisotropically Shaped Plasmonic WO3- Nanostructure-Driven Ultrasensitive SERS Detection and Machine Learning-Based Differentiation of Nitro-Explosives.

M Vitoria Simas, Gregory A Davis, Sumon Hati

|Sep 20, 2024
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.

Wonmuk Hwang, Steven L Austin, Arnaud Blondel

|Jul 10, 2024
DFT/MM Simulations for Cycloreversion Reaction of Cyclobutane Pyrimidine Dimer with Deprotonated and Protonated E283.

Pei Xue, Donglian Huang, Jingzhi Pu

|Dec 12, 2023
Training machine learning potentials for reactive systems: A Colab tutorial on basic models.

Xiaoliang Pan, Ryan Snyder, Jia-Ning Wang

|Nov 09, 2023
Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic Reactions.

Xiaoliang Pan, Richard Van, Jingzhi Pu

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Frequent Collaborators

10 joint publications

Yihan Shao

8 joint publications

Xiaoliang Pan

4 joint publications

Kwangho Nam

3 joint publications

Ye Mei