Angstrom_HKUST
@Angstrom_HKUST
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Water, deep carbon, clean energy, and many more from first principles. PI: Ding PAN (潘鼎)
Hong Kong, China
Joined November 2020
A simple and practical method to enhance quantum coherence:
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A viable alternative to Molecular Dynamics and Markov Chain Monte Carlo simulations in the future!.
Deep Generative Modeling of the Canonical Ensemble with Differentiable Thermal Properties
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Deep Generative Modeling of the Canonical Ensemble with Differentiable Thermal Properties
journals.aps.org
By incorporating a differentiable temperature parameter an accurate one-shot simulation across a continuous range of temperature is achieved for variational modeling of a canonical ensemble.
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Ab Initio Vibrational Spectroscopy of Water and Aqueous Solutions in a Wide Pressure–Temperature Range - Li - 2025 - WIREs Computational Molecular Science - Wiley Online Library
wires.onlinelibrary.wiley.com
Ab initio spectroscopy methods provide crucial molecular-level information for interpreting experimental spectra. In situations with limited data, such as extreme P–T conditions or confinement,...
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RT @hkust: [ Research & Teaching Excellence | HKUST Researcher Unveiling the Uncharted Reaction Pathways of Carbon Dioxide in Supercritical….
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First-principles Markov state models: Unveiling hidden reaction kinetics of carbon dioxide in supercritical aqueous solutions | PNAS
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RT @hkust: [ Research & Teaching Excellence | HKUST Research Unveiling the Possible Origin of Life from Deep Earth ]. How were the seeds of….
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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
pubs.acs.org
How life started on Earth is an unsolved mystery. There are various hypotheses for the location ranging from outer space to the seafloor, subseafloor, or potentially deeper. Here, we applied extens...
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Finally, our order parameter on ice surface is verified experimentally: Imaging surface structure and premelting of ice Ih with atomic resolution Surface Energy and Surface Proton Order of Ice Ih:
journals.aps.org
Ice $\mathrm{I}h$ is comprised of orientationally disordered water molecules giving rise to positional disorder of the hydrogen atoms in the hydrogen bonded network of the lattice. Here we arrive at...
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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
pubs.rsc.org
Y6-based nonfullerene organic solar cells (OSCs) have achieved an outstanding power conversion efficiency (PCE) of over 19% due to the low energy loss and high exciton dissociation efficiency with a...
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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
pubs.rsc.org
The nanoconfinement of water can result in dramatic differences in its physical and chemical properties compared to bulk water. However, a detailed molecular-level understanding of these properties...
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Phys. Rev. B 107, 125112 (2023) - Truncated atomic plane wave method for subband structure calculations of moir\'e systems
journals.aps.org
We propose a highly efficient and accurate numerical scheme named the truncated atomic plane wave method to determine the subband structure of twisted bilayer graphene (TBG) inspired by the Bistrit...
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Featured by Editors’ Highlights “Inorganic and physical chemistry”! Thank you @margherita_citr. @NatureComms.
nature.com
In this page, all the relevant aspects of the energy field, such as harvesting, conversion, production, storage, consumption, resources, management and ...
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Faculty Positions in computational chemistry of biological systems, and also quantum chemistry.
jobs.sciencecareers.org
The Hong Kong University of Science and Technology Job Title: Faculty Positions Department: Department of Chemistry Job ID: 7991 Job Posti...
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A joint experimental and computational study: Zr-MOFs are promising adsorbents for the purification of water contaminated with heavy metal ions.
Online now: Thiol-functionalized Zr metal-organic frameworks for efficient removal of Fe3+ from water
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RT @JACS_Au: Interesting article from our current issue: Beyond Conformational Control: Effects of Noncovalent Interactions on Molecular El….
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Beyond Conformational Control: Effects of Noncovalent Interactions on Molecular Electronic Properties of Conjugated Polymers @JACS_Au.
pubs.acs.org
Tuning the electronic properties of polymers is of great importance in designing highly efficient organic solar cells. Noncovalent intramolecular interactions have been often used for conformational...
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Raman spectra of hydrocarbons under extreme conditions of pressure and temperature: a first-principles study via @IOPscience #EmergingLeaders.
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