Hengyue Xu
Ph.D. Student in Chemistry
Tsinghua University · University of Melbourne · Curtin University
AI-Driven Quantum Chemistry for Energy Systems
Quantum-to-Materials Design of Energy Systems Using AI, DFT, and Molecular Dynamics.
Building AI-assisted quantum chemistry workflows that connect molecular electronic structure, reaction dynamics, and materials behavior across energy systems.
AI for Chemistry
Quantum Chemistry
Molecular Energy Systems
DFT + Molecular Dynamics
2021
B.Sc. in Chemistry, Nanjing Tech University
2024
M.Sc. in Chemistry, Tsinghua University
Now
Ph.D. student, Department of Chemistry, Tsinghua University
Visiting
Visiting Research Associate at Curtin University; University Guest (Academic) in Chemical Engineering at the University of Melbourne
Citation Geography
Institutional geography of citing papers.
Countries and regions are aggregated from the institutions of citing works; the ring network highlights frequent regions and cross-region co-occurrence.
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Inspect countries, cross-region co-occurrence, and representative citing institutions.
Global Overview
Citation distribution aggregated by the country or region of citing works' author institutions.
Top citing regions: China, Australia, South Korea, United States, European Union, Germany
China
Citation geography node aggregated from citing works' author institutions.
East Asia · Citation distribution node
AI + Quantum Chemistry
Computable descriptors connect quantum mechanisms with molecular energy-system design.
AI-Guided Descriptors
Machine-learning-ready descriptors organize quantum chemical outputs into interpretable design rules for reactive energy materials.
Quantum-to-Dynamics Links
DFT, AIMD, and enhanced sampling connect electronic structure with interfacial pathways, barriers, and molecular motion.
Molecular Energy Systems
Metal-sulfur chemistry, electrolytes, catalytic interfaces, and molecular additives are treated as coupled energy systems.
Research Tools I Build
Open-source tools for AI-assisted quantum chemistry and molecular dynamics.
MOTUS and IQCAP turn simulation and electronic-structure workflows into reproducible analysis, visualization, and design pipelines.
MOTUS
Molecular Dynamics Automation Agent
Post-processes MD simulations across Desmond, GROMACS, and LAMMPS into quantitative insights and publication-ready figures.
View GitHub
IQCAP
Intelligent Quantum Chemistry Analysis Platform
Automates molecular structure input, electronic-structure analysis, reactivity descriptors, and publication-quality visualization.
View GitHubNews
Recent papers, journal covers, and research milestones.
Recent highlights from journal covers, paper selections, and research milestones.
Selected Publications
Representative papers link quantum chemistry, AI-ready descriptors, and molecular energy reactions.
Selected studies cover DFT/AIMD mechanisms, interfacial redox chemistry, sulfur-conversion kinetics, and descriptor-driven energy-system design.
Paper Collaboration Network
Collaborating institutions across selected papers.
Built from OpenAlex authorship institution metadata for selected DOI records. Nodes represent universities or institutes, while links mark co-appearance in the same publication.
Tsinghua University
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OpenAlex authorship institution data
Live Scholarly Pulse
Scholar metrics track an AI-assisted quantum chemistry program for molecular energy systems.
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Quantum Mechanisms
Electronic structure, orbital interactions, and reaction pathways define the microscopic design space.
AI-Ready Descriptors
Computable descriptors translate DFT and molecular dynamics outputs into learnable structure-property rules.
Energy-System Outputs
Selectivity, barriers, transport, and interfacial stability provide chemically interpretable performance outputs.
Scientific Collaboration
Open to collaboration on mechanistic electrochemistry and catalytic interfaces.
xuhy24@mails.tsinghua.edu.cn
xuhy21@tsinghua.org.cn
Current Base
Tsinghua University
Chemistry
Research Visits
University of Melbourne
Curtin University
Shenzhen Bay Laboratory