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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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Liquid dynamics determine transition metal-N-heterocyclic carbene complex formation
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Liquid dynamics determine transition metal-N-heterocyclic carbene complex formation
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DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials
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Challenges in describing the conformation and dynamics of proteins with ambiguous behavior
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Modelling structural properties of cyanine dye nanotubes at coarse-grained level
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A(3) adenosine receptor agonists containing dopamine moieties for enhanced interspecies affinity
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Tunable electrical conductivity of flexible metal-organic frameworks
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Large-scale molecular dynamics simulations reveal new insights into the phase transition mechanisms in MIL-53(Al)
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The cryo-EM structure of the bd oxidase from M. tuberculosis reveals a unique structural framework and enables rational drug design to combat TB