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Validation of a coarse-grained Martini 3 model for molecular oxygen
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Computational protocol for the spectral assignment of NMR resonances in covalent organic frameworks
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Managing expectations and imbalanced training data in reactive force field development : an application to water adsorption on alumina
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Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in zeolitic imidazolate framework-8 at low pressure regime
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Variational Hirshfeld partitioning : general framework and the additive variational Hirshfeld partitioning method
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Sensitivity analysis for ReaxFF reparametrization using the Hilbert-Schmidt independence criterion
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OGRe : optimal grid refinement protocol for accurate free energy surfaces and its application in proton hopping in zeolites and 2D COF stacking
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Extending conceptual density functional theory toward first-order reduced density matrices : an open subsystems viewpoint on the Fukui matrix
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DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials
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Quantum free energy profiles for molecular proton transfers