ArticleChemistry of materials : a publication of the American Chemical Society2022
Accurate Computational Prediction of Core-Electron Binding Energies in Carbon-Based Materials: A Machine-Learning Model Combining Density-Functional Theory and
Article in Chemistry of materials : a publication of the American Chemical Society, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
What it found
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Who cites it
9 citing papers in PubMed.
- Bridging Electron Density Relaxation and XPS Spectroscopy: Orbital-Resolved Trends in Core-Ionized Aum (m = 4, 10, 20) and (TiO2)n (n = 2-4) Clusters.The journal of physical chemistry. A · 2026Article
- Computational investigation of antioxidant activities and mechanisms of catechol analogues through a DFT study.Journal of computer-aided molecular design · 2026Article
- Article
- Machine learning and data-driven methods in computational surface and interface science.npj computational materials · 2025Review
- Accelerated First-Principles Exploration of Structure and Reactivity in Graphene Oxide.Angewandte Chemie (International ed. in English) · 2024Article
- Experiment-Driven Atomistic Materials Modeling: A Case Study Combining X-Ray Photoelectron Spectroscopy and Machine Learning Potentials to Infer the Structure of Oxygen-Rich Amorphous Carbon.Journal of the American Chemical Society · 2024Article
- Integrating Explainability into Graph Neural Network Models for the Prediction of X-ray Absorption Spectra.Journal of the American Chemical Society · 2023Article
- Accelerating Core-LevelJournal of chemical theory and computation · 2023Article
- Benchmark ofJournal of chemical theory and computation · 2022Article
Corrections and comments
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Authors and funding
9 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We present a quantitatively accurate machine-learning (ML) model for the computational prediction of core-electron binding energies, from which X-ray photoelectron spectroscopy (XPS) spectra can be readily obtained. Our model combines density functional theory (DFT) with
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.