Angstrom_HKUST

Water, deep carbon, clean energy, and many more from first principles. PI: Ding PAN (潘鼎)

[Angstrom_HKUST @Angstrom_HKUST]

Predicting Solvation Free Energies of Molecules and Ions via First-Principles and Machine-Learning Molecular Dynamics:
https://t.co/fugq3GtJSb

[Angstrom_HKUST @Angstrom_HKUST]

Optical Anisotropy as a Probe of Proton Ordering at Ice Surfaces: https://t.co/wMC9otGW0m

[Angstrom_HKUST @Angstrom_HKUST]

free energy surface is all you need 😅. Differentiable free energy surface: a variational approach to directly observing rare events using generative deep-learning models https://t.co/twWG7lE0dq

[Angstrom_HKUST @Angstrom_HKUST]

Formation of Abiogenic Hydrocarbons without any catalysts and in the presence of water under Earth’s Upper Mantle Conditions | JACS Au https://t.co/GYnOj1mTVu

[Angstrom_HKUST @Angstrom_HKUST]

A simple and practical method to enhance quantum coherence: https://t.co/RmAIcdiKdk

[Angstrom_HKUST @Angstrom_HKUST]

A viable alternative to Molecular Dynamics and Markov Chain Monte Carlo simulations in the future!

[Angstrom_HKUST @Angstrom_HKUST]

Deep Generative Modeling of the Canonical Ensemble with Differentiable Thermal Properties https://t.co/5V9RdaEQVT

[Angstrom_HKUST @Angstrom_HKUST]

Deep Generative Modeling of the Canonical Ensemble with Differentiable Thermal Properties https://t.co/5V9RdaEQVT

[Angstrom_HKUST @Angstrom_HKUST]

Ab Initio Vibrational Spectroscopy of Water and Aqueous Solutions in a Wide Pressure–Temperature Range - Li - 2025 - WIREs Computational Molecular Science - Wiley Online Library https://t.co/iwSdXhXjhp

[HKUST @hkust]

[ Research & Teaching Excellence | HKUST Researcher Unveiling the Uncharted Reaction Pathways of Carbon Dioxide in Supercritical Water ]

Exciting advancements in effective carbon capture and mineralization storage! A research team led by Associate Professor Ding Pan from the Department of Physics and the Department of Chemistry at HKUST has uncovered vital insights into the reaction mechanisms of carbon dioxide (CO₂) in supercritical water. Collaborating with Prof. Yuan Yao, they developed and applied innovative first-principles Markov models that reveal the role of pyrocarbonate ions as stable intermediates in nanoconfined environments—previously overlooked due to their instability.

These discoveries enhance our understanding of CO₂ mineralization, which is essential for carbon sequestration efforts aimed at mitigating global warming. Their findings, published in PNAS, highlight the potential of using unsupervised learning techniques to identify new pathways for CO₂ dissolution and the importance of nanoconfinement in regulating chemical reactions. This research paves the way for future carbon sequestration technologies.

Learn more: https://t.co/asjSoplLyi

#HKUST #HKUSTFaculty #HKUSTResearch #CarbonCapture #ClimateChange #Innovation #Research

[Angstrom_HKUST @Angstrom_HKUST]

First-principles Markov state models: Unveiling hidden reaction kinetics of carbon dioxide in supercritical aqueous solutions | PNAS https://t.co/YtDVCVXFkY

[HKUST @hkust]

[ Research & Teaching Excellence | HKUST Research Unveiling the Possible Origin of Life from Deep Earth ]

How were the seeds of life hidden deep within the Earth born? A collaborative research team led by Prof. Ding PAN, Associate Professor from the Department of Physics and the Department of Chemistry at the HKUST, has made significant progress in studying the abiotic synthesis and stability of biomolecules in C-H-O-N fluids under deep Earth conditions. This research offers new insights into potential locations for the origin of life. The findings have been published online in the Journal of the American Chemical Society.

The study was funded and supported by the Hong Kong Research Grants Council, the Croucher Foundation, and the National Natural Science Foundation of China’s Excellent Young Scientists Fund. Some computational tasks were completed using the Tianhe-2 supercomputer at the National Supercomputer Center in Guangzhou.

Discover more: https://t.co/cUnMznUPmK

#HKUST #OriginsOfLife #Astrobiology #DeepEarthResearch #Biochemistry #PrebioticChemistry #SupercriticalFluids #ChemicalEvolution #HKUSTResearch #EarlyEarth #NonBiologicalSynthesis

[Angstrom_HKUST @Angstrom_HKUST]

Down in the Mantle | Science | AAAS https://t.co/HydWBNaP0N

[Angstrom_HKUST @Angstrom_HKUST]

Life from deep Earth: @J_A_C_S Synthesis and Stability of Biomolecules in C–H–O–N Fluids under Earth’s Upper Mantle Conditions | Journal of the American Chemical Society https://t.co/wHd2OHChZj

[Angstrom_HKUST @Angstrom_HKUST]

Finally, our order parameter on ice surface is verified experimentally: Imaging surface structure and premelting of ice Ih with atomic resolution https://t.co/4b8whrwEoy Surface Energy and Surface Proton Order of Ice Ih: https://t.co/XUrLwcZxAB

[Angstrom_HKUST @Angstrom_HKUST]

Polarized local excitons assist charge dissociation in Y6-based nonfullerene organic solar cells: a nonadiabatic molecular dynamics study - now published in Journal of Materials Chemistry A https://t.co/r7edRTtb0U

[Angstrom_HKUST @Angstrom_HKUST]

See you in London: Raman and IR spectra of water under graphene nanoconfinement at ambient and extreme pressure-temperature conditions: a first-principles study - now published in Faraday Discussions https://t.co/lEhYR0YUY9

[Angstrom_HKUST @Angstrom_HKUST]

Phys. Rev. B 107, 125112 (2023) - Truncated atomic plane wave method for subband structure calculations of moir\'e systems https://t.co/nmfDvI8pTA

[Angstrom_HKUST @Angstrom_HKUST]

@XuhuiHuangChem @palermo_lab @BiophysicalSoc Congratulations!

[Angstrom_HKUST @Angstrom_HKUST]

Featured by Editors’ Highlights “Inorganic and physical chemistry”! Thank you @margherita_citr
@NatureComms
https://t.co/eC3gWGFsiG

[Angstrom_HKUST @Angstrom_HKUST]

Sparkling water nanoconfined in a deep Earth mineral from first principles quantum mechanics calculations. @deepcarb @HkustSc @hkust
https://t.co/fVwlpTcm3y

[Angstrom_HKUST @Angstrom_HKUST]

@r_caracas @MinSocAm @ERC_Research @CORDIS_EU @IPGP_officiel @INSU_CNRS @CEEDOslo Congratulations!