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A reactive molecular dynamics study of chlorinated organic compounds : part II : a ChemTraYzer study of chlorinated dibenzofuran formation and decomposition processes
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An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions
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Fanpy : a python library for prototyping multideterminant methods in ab initio quantum chemistry
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EMD data for the paper "Impact of ad-hoc post-processing parameters on the lubricant viscosity calculated with equilibrium molecular dynamics simulations"
(2023) -
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A reactive molecular dynamics study of chlorinated organic compounds, part I : force field development
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Machine learning potentials for metal-organic frameworks using an incremental learning approach
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Impact of ad hoc post-processing parameters on the lubricant viscosity calculated with equilibrium molecular dynamics simulations
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Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics
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Sensitivity analysis for ReaxFF reparametrization using the Hilbert-Schmidt independence criterion
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The influence of heuristic and ad-hoc choices on the determination of lubricant viscosities from equilibrium molecular dynamics simulations