Revealing the molecular structures of a-Al2O3(0001)-water interface by machine learning based computational vibrational spectroscopy
Fuente:
arXiv
Saved in:
| Main Authors: | Du, Xianglong, Shao, Weizhi, Bao, Chenglong, Zhang, Linfeng, Cheng, Jun, Tang, Fujie |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Machine Learning Accelerated Computational Surface-Specific Vibrational Spectroscopy Reveals Oxidation Level of Graphene in Contact with Water
by: Du, Xianglong, et al.
Published: (2025)
by: Du, Xianglong, et al.
Published: (2025)
Water structuring at stacked graphene interfaces unveiled by machine-learning molecular dynamics
by: Hou, Dianwei, et al.
Published: (2025)
by: Hou, Dianwei, et al.
Published: (2025)
Surface charge pattern: impact on vibrational spectroscopy and physics of charged interfaces
by: Chen, Wanlin, et al.
Published: (2025)
by: Chen, Wanlin, et al.
Published: (2025)
Optical absorption spectroscopy probes water wire and its ordering in a hydrogen-bond network
by: Tang, Fujie, et al.
Published: (2024)
by: Tang, Fujie, et al.
Published: (2024)
Mimyria: Machine learned vibrational spectroscopy for aqueous systems made simple
by: Schienbein, Philipp
Published: (2026)
by: Schienbein, Philipp
Published: (2026)
Quantum-logic spectroscopy of forbidden vibrational transitions in single nitrogen molecular ions
by: Shlykov, Aleksandr, et al.
Published: (2026)
by: Shlykov, Aleksandr, et al.
Published: (2026)
Vib2Mol: from vibrational spectra to molecular structures-a unified deep learning framework
by: Lu, Xinyu, et al.
Published: (2025)
by: Lu, Xinyu, et al.
Published: (2025)
Benchmarking machine-learned interatomic potentials for molecular infrared spectroscopy
by: Bhatia, Nitik, et al.
Published: (2026)
by: Bhatia, Nitik, et al.
Published: (2026)
Quantum-centric machine learning for molecular dynamics
by: Tao, Yanxian, et al.
Published: (2025)
by: Tao, Yanxian, et al.
Published: (2025)
Accelerating molecular vibrational spectra simulations with a physically informed deep learning model
by: Chen, Yuzhuo, et al.
Published: (2024)
by: Chen, Yuzhuo, et al.
Published: (2024)
Correlative angstrom-scale microscopy and spectroscopy of graphite-water interfaces
by: Bonagiri, Lalith Krishna Samanth, et al.
Published: (2025)
by: Bonagiri, Lalith Krishna Samanth, et al.
Published: (2025)
Revealing the proton slingshot mechanism in solid acid electrolytes through machine learning molecular dynamics
by: Wang, Menghang, et al.
Published: (2025)
by: Wang, Menghang, et al.
Published: (2025)
Exploiting correlations in multi-coincidence Coulomb explosion patterns for differentiating molecular structures using machine learning
by: Venkatachalam, Anbu Selvam, et al.
Published: (2025)
by: Venkatachalam, Anbu Selvam, et al.
Published: (2025)
Basic stability tests of machine learning potentials for molecular simulations in computational drug discovery
by: Ranasinghe, Kavindri, et al.
Published: (2025)
by: Ranasinghe, Kavindri, et al.
Published: (2025)
Enhancement of vibrationally assisted energy transfer by proximity to exceptional points, probed by fluorescence-detected vibrational spectroscopy
by: Li, Zeng-Zhao, et al.
Published: (2023)
by: Li, Zeng-Zhao, et al.
Published: (2023)
Disentangling collective coupling in vibrational polaritons with double quantum coherence spectroscopy
by: Schnappinger, Thomas, et al.
Published: (2024)
by: Schnappinger, Thomas, et al.
Published: (2024)
Precision Franck-Condon spectroscopy from highly-excited vibrational states
by: Pannir-Sivajothi, Sindhana, et al.
Published: (2024)
by: Pannir-Sivajothi, Sindhana, et al.
Published: (2024)
Accurate molecular polarizabilities with coupled-cluster theory and machine learning
by: Wilkins, David M., et al.
Published: (2018)
by: Wilkins, David M., et al.
Published: (2018)
An interpretable molecular descriptor for machine learning predictions in atmospheric science
by: Lind, Linus, et al.
Published: (2025)
by: Lind, Linus, et al.
Published: (2025)
Trotter simulation of vibrational Hamiltonians on a quantum computer
by: Malpathak, Shreyas, et al.
Published: (2025)
by: Malpathak, Shreyas, et al.
Published: (2025)
Fault-tolerant quantum computations of vibrational wave functions
by: Majland, Marco, et al.
Published: (2025)
by: Majland, Marco, et al.
Published: (2025)
Linear and nonlinear vibrational excitation driven by molecular polaritons
by: Ying, Wenxiang, et al.
Published: (2026)
by: Ying, Wenxiang, et al.
Published: (2026)
Benchmarking short-range machine learning potentials for atomistic simulations of metal/electrolyte interfaces
by: de Kam, Lucas B. T., et al.
Published: (2026)
by: de Kam, Lucas B. T., et al.
Published: (2026)
Correlated vibration-solvent and Duschinsky effects on electron transfer dynamics and optical spectroscopy
by: Zhu, Zi-Fan, et al.
Published: (2025)
by: Zhu, Zi-Fan, et al.
Published: (2025)
Addressing intramolecular vibrational redistribution in a single molecule through pump and probe surface-enhanced vibrational spectroscopy
by: Loirette-Pelous, Aurelian, et al.
Published: (2026)
by: Loirette-Pelous, Aurelian, et al.
Published: (2026)
Two-dimensional IR-Raman spectroscopy of vibrational polaritons: Role of dipole surfaces
by: Ji, Xinwei, et al.
Published: (2026)
by: Ji, Xinwei, et al.
Published: (2026)
A charge-density machine-learning workflow for computing the infrared spectrum of molecules
by: Hazra, Suman, et al.
Published: (2025)
by: Hazra, Suman, et al.
Published: (2025)
Liquid water under vibrational strong coupling: an extended cavity Born-Oppenheimer molecular dynamics study
by: Bowles, Jessica, et al.
Published: (2024)
by: Bowles, Jessica, et al.
Published: (2024)
MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows
by: Dral, Pavlo O., et al.
Published: (2023)
by: Dral, Pavlo O., et al.
Published: (2023)
Thermal conductivities of monolayer graphene oxide from machine learning molecular dynamics simulations
by: Zhang, Bohan, et al.
Published: (2025)
by: Zhang, Bohan, et al.
Published: (2025)
Stoichiometric reconstruction of the Al$_{2}$O$_{3}$(0001) surface
by: Hütner, Johanna I., et al.
Published: (2024)
by: Hütner, Johanna I., et al.
Published: (2024)
Modeling surface vibrations and their role in molecular adsorption: a generalized Langevin approach
by: Farahvash, Ardavan, et al.
Published: (2023)
by: Farahvash, Ardavan, et al.
Published: (2023)
Enhancing molecular dynamics with equivariant machine-learned densities
by: Bogojeski, Mihail, et al.
Published: (2026)
by: Bogojeski, Mihail, et al.
Published: (2026)
Vib2Conf: AI-driven discrimination of molecular conformations from vibrational spectra
by: Lu, Xin-Yu, et al.
Published: (2026)
by: Lu, Xin-Yu, et al.
Published: (2026)
Selective excitation of molecular vibrations via a two-mode cavity Raman scheme
by: Borges, Lucas, et al.
Published: (2025)
by: Borges, Lucas, et al.
Published: (2025)
Propensity of water self-ions at air(oil)-water interfaces revealed by deep potential molecular dynamics with enhanced sampling
by: Zhang, Pengchao, et al.
Published: (2024)
by: Zhang, Pengchao, et al.
Published: (2024)
Random sampling versus active learning algorithms for machine learning potentials of quantum liquid water
by: Stolte, Nore, et al.
Published: (2024)
by: Stolte, Nore, et al.
Published: (2024)
Overcoming the chemical complexity bottleneck in on-the-fly machine learned molecular dynamics simulations
by: Timmerman, Lucas R., et al.
Published: (2024)
by: Timmerman, Lucas R., et al.
Published: (2024)
The Unreconstructed α-Al$_{2}$O$_{3}$(0001) Surface is Inhomogeneous and Rough
by: Hütner-Reisch, Johanna I., et al.
Published: (2026)
by: Hütner-Reisch, Johanna I., et al.
Published: (2026)
Any type of spectroscopy can be efficiently simulated on a quantum computer
by: Flew, Liam P., et al.
Published: (2025)
by: Flew, Liam P., et al.
Published: (2025)
Similar Items
-
Machine Learning Accelerated Computational Surface-Specific Vibrational Spectroscopy Reveals Oxidation Level of Graphene in Contact with Water
by: Du, Xianglong, et al.
Published: (2025) -
Water structuring at stacked graphene interfaces unveiled by machine-learning molecular dynamics
by: Hou, Dianwei, et al.
Published: (2025) -
Surface charge pattern: impact on vibrational spectroscopy and physics of charged interfaces
by: Chen, Wanlin, et al.
Published: (2025) -
Optical absorption spectroscopy probes water wire and its ordering in a hydrogen-bond network
by: Tang, Fujie, et al.
Published: (2024) -
Mimyria: Machine learned vibrational spectroscopy for aqueous systems made simple
by: Schienbein, Philipp
Published: (2026)