An integrated platform, Digital Twin for Chemical Science (DTCS), is developed to connect first-principles theory with spectroscopic measurements through a bidirectional feedback loop. By predicting and refining chemical reaction mechanisms before, during and after experiments, DTCS enables the interpretation of spectra and supports real-time decision-making in chemical characterization.
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References
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Qian, J. et al. Initial steps in forming the electrode–electrolyte interface: H₂O adsorption and complex formation on the Ag(111) surface from combining quantum mechanics calculations and ambient pressure X-ray photoelectron spectroscopy. J. Am. Chem. Soc. 141, 6946–6954 (2019). This paper reports the formation mechanisms of interfacial water complexes on Ag(111), providing theoretical and experimental benchmarks used for DTCS validation.
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This is a summary of: Qian, J. et al. Digital Twin for Chemical Science: a case study on water interactions on the Ag(111) surface. Nat. Comput. Sci. https://doi.org/10.1038/s43588-025-00857-y (2025).
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A digital twin that interprets and refines chemical mechanisms. Nat Comput Sci 5, 713–714 (2025). https://doi.org/10.1038/s43588-025-00859-w
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DOI: https://doi.org/10.1038/s43588-025-00859-w
