Projects per year
Personal profile
Research interests
Physics & Astronomy - Chemical physics
Chemistry - Physical chemistry
Physics & Astronomy - Computational physics
Chemistry - Computational materials science
Chemistry - Water science
Chemistry - Deep carbon cycle
Chemical Engineering - Clean energy
Chemistry - Physical chemistry
Physics & Astronomy - Computational physics
Chemistry - Computational materials science
Chemistry - Water science
Chemistry - Deep carbon cycle
Chemical Engineering - Clean energy
Position Held
Program Director of MSc in Data-Driven Modeling
Associate Director of HKUST-KF Joint Laboratory for Sustainable Technologies
Associate Director of IAS Center for AI for Scientific Discoveries
Associate Director of HKUST-KF Joint Laboratory for Sustainable Technologies
Associate Director of IAS Center for AI for Scientific Discoveries
Related documents
Education/Academic qualification
DSc in Condensed Matter Physics, DSc, Chinese Academy of Sciences
2011
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
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SDG 7 Affordable and Clean Energy -
SDG 13 Climate Action
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Collaborations and top research areas from the last five years
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
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First-principles study of chemical reactions in C-H-O supercritical fluids under nanoconfinement
PAN, D. (PI)
1/01/26 → 31/12/28
Project: Research
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Nucleation and growth of ice under nanoconfinement: a combined in-situ liquid cell TEM and ab initio molecular dynamics study
LI, C. (CoI), PAN, D. (PI) & WANG, L. (PI)
National Natural Science Foundation of China (NSFC) / Research Grants Council (RGC)
1/01/25 → 31/12/28
Project: Research
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Spin Relaxation Management of Chiral Perovskites towards Efficient Spin Light-Emitting Diodes
MAO, L. (CoI), YANG, Y. (PI), PAN, D. (CoI) & LU, H. (PI)
National Natural Science Foundation of China (NSFC) / Research Grants Council (RGC)
1/01/25 → 31/12/28
Project: Research
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First-principles study of abiotic hydrocarbons at high pressures and high temperatures
PAN, D. (PI)
1/01/24 → 30/06/27
Project: Research
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Joint Laboratory for Hydrogen Energy
CHEN, Q. (CoPI), PAN, D. (CoI), LU, H. (CoI), LAM, L. Y. F. (CoI), SHAO, M. (PI), GAO, P. (CoI), SHI, F. (CoI), XU, J. (CoI), ZHAO, T. (CoI), KIM, Y. (CoPI) & LU, Z. (CoI)
Joint Laboratory Funding Scheme
1/01/24 → 31/12/28
Project: Research
Research output
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Formation of Abiogenic Hydrocarbons in Supercritical Fluids under Earth’s Upper Mantle Conditions
Stolte, N., Li, T. & Pan, D., 25 Feb 2026, In: JACS Au. 6, 3, p. 1685-1692 8 p.Research output: Contribution to journal › Journal Article › peer-review
Open Access -
Optical Anisotropy as a Probe of Proton Ordering at Ice Surfaces
Muroni, A., Pan, D., Govoni, M., Kupchak, I. & Pulci, O., 9 Jun 2026, In: Journal of Chemical Theory and Computation. 22, 11, p. 5789-5796 8 p.Research output: Contribution to journal › Journal Article › peer-review
Open Access -
Predicting Solvation Free Energies of Molecules and Ions via First-Principles and Machine-Learning Molecular Dynamics
YU, J., Li, S.-H. & PAN, D., 14 Jul 2026, In: Journal of Chemical Theory and Computation. 22, 13, p. 6377-6386 10 p.Research output: Contribution to journal › Journal Article › peer-review
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Ab Initio Vibrational Spectroscopy of Water and Aqueous Solutions in a Wide Pressure–Temperature Range
LI, T., HUANG, J., Li, C., Zhang, C. & Pan, D., Jun 2025, In: Wiley Interdisciplinary Reviews: Computational Molecular Science. 15, 3, 10 p., e70017.Research output: Contribution to journal › Journal Article › peer-review
Open Access2 Link opens in a new tab Citations (Scopus) -
Deep Generative Modeling of the Canonical Ensemble with Differentiable Thermal Properties
Li, S. H., Zhang, Y. W. & Pan, D., 11 Jul 2025, In: Physical Review Letters. 135, 2, 1 p., 027301.Research output: Contribution to journal › Journal Article › peer-review
Open Access
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Development and Application of First-Principles Statistical Mechanics Methods for Studying C-H-O-N supercritical fluids
PAN, D. (Invited speaker)
26 Jun 2026Activity: Talk or presentation › Invited
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First-principles statistical mechanics methods and AI-powered sampling
PAN, D. (Invited speaker)
17 Oct 2025Activity: Talk or presentation › Keynote
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First-Principles Statistical Mechanics and Sampling Problems
PAN, D. (Invited speaker)
19 Aug 2025Activity: Talk or presentation › Invited
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First-Principles Statistical Mechanics: AI-Era Prospects and Challenges
PAN, D. (Invited speaker)
3 Aug 2025Activity: Talk or presentation › Invited
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First-principles studies of C-H-O-N supercritical fluids under Earth’s upper mantle conditions
PAN, D. (Invited speaker)
25 Jul 2025Activity: Talk or presentation › Invited
Awards
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Journal of Physics D: Applied Physics Emerging Leader
PAN, D. (Recipient), Oct 2021
Prize: Honorary Award
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Excellent Young Scientists Award (Hong Kong and Macau)
PAN, D. (Recipient), Nov 2020
Prize: Honorary Award
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2019 Deep Carbon Observatory Emerging Leader Award
PAN, D. (Recipient), Sept 2019
Prize: Other Research Award and Prize
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