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Diverging Errors: A Comparison of DFT and Machine-Learning Predictions of NMR Shieldings
Solid State Nuclear Magnetic Resonance
2025-06-26
Exploring the Design Space of Machine Learning Models for Quantum Chemistry with a Fully Differentiable Framework
Journal of Chemical Theory and Computation
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CBH-BDC Enhanced Δ-ML for Predicting the Accurate Standard Enthalpy of Formation
Journal of Physical Chemistry A
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Structural and Sorption Characteristics of Nanocellulose Aerogel-Based Composite Materials Doped with Mefenamic and Flufenamic Acids: Insights from Ma
Journal of Physical Chemistry Letters
2025-06-29
Porphyrin–Peptide Conjugates: Functional Self‐Assembled Nanomaterials for Biomedical and Energy Conversion Applications
ChemPhysChem
2025-06-28
A solid-state NMR approach for distinguishing between RNH2 and RNH3+ sites
Solid State Nuclear Magnetic Resonance
2025-06-26
Treating Spin–Orbit Coupling and Spin–Spin Coupling in the Framework of the Iterative Configuration Expansion Selected CI
Journal of Chemical Theory and Computation
2025-06-28
Liquid-liquid equilibria of systems containing 2-methoxyphenol or 2-ethoxyphenol and n-alkanes
Journal of Molecular Liquids
2025-06-25
Cover Feature: Thermal Isomerization Rates of New Azoquinoline‐Functionalized Copolymers as a Function of Substitution Patterns (ChemPhysChem 12/2025)
ChemPhysChem
2025-06-28
Towards complete suppression of diagonal peaks in solid-state MAS NMR homonuclear chemical shift correlation spectra
Journal of Magnetic Resonance
2025-06-27
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