Efficient Machine Learning Barrier Height and Reaction Enthalpy Corrections for Low‐ and Midlevel Quantum Mechanical Calculations
Automated methods for the prediction of reaction mechanisms are a key tool for the study of complex chemical reactions. Many of these methodologies involve a first step based on extensive exploration of the configurational space using a low‐level electronic structure method, followed by a further re...
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| Principais autores: | , , , |
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| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
Wiley-VCH
2026-06-01
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| Serija: | Small Structures |
| Teme: | |
| Online dostop: | https://doi.org/10.1002/sstr.70504 |
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