A deep free energy model learns the SCHA free energy surface to enable high-throughput crystal structure prediction with finite-temperature and nuclear quantum effects, reproducing known La-Sc-H phases and discovering a new stable LaScH8 structure.
Journal of Physics: Condensed Matter , volume=
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Site-specific adsorption of HCSCN and HCSCCH on amorphous solid water clusters yields desorption energies of 1500-4900 K, negligible UV wavelength shifts but hyperchromic oscillator strength enhancements in deep sites, leading to gradual thermal desorption and a photochemical survival paradox in gas
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Crystal structure prediction with nuclear quantum and finite-temperature effects via deep free energy learning
A deep free energy model learns the SCHA free energy surface to enable high-throughput crystal structure prediction with finite-temperature and nuclear quantum effects, reproducing known La-Sc-H phases and discovering a new stable LaScH8 structure.
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Ice as a Photochemical Shield: Adsorption Energetics and Spectroscopic Modulation of Interstellar Thiocyanates HCSCN and HCSCCH in TMC-1
Site-specific adsorption of HCSCN and HCSCCH on amorphous solid water clusters yields desorption energies of 1500-4900 K, negligible UV wavelength shifts but hyperchromic oscillator strength enhancements in deep sites, leading to gradual thermal desorption and a photochemical survival paradox in gas