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First-principles and machine-learning approaches for interpreting and...

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Prediction of thermal conductivity in CALF-20 with first-principles accuracy...

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Constraints on the location of the liquid–liquid critical point in water

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Accelerating charge estimation in molecular dynamics simulations using...

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On quantifying dynamic behavior of architected metal/polymer...

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Decoherence in spin wave propagation via precursor pulses during signal...

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Periodic cooking of eggs

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Automated identification of bulk structures, two-dimensional materials, and...

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Excited states of mono- and biruthenium(II) complexes adsorbed on...

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Unified percolation scenario for the α and β processes in simple glass formers

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ChIMES Carbon 2.0: A transferable machine-learned interatomic model...

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Panoramic analysis of 2D dirubidium telluride monolayer benchmarking the DFT...

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Results of novel theoretical approaches show a possible underestimation of...

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Beyond the K-valley: exploring unique trion states in indirect band gap...

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Harnessing large language models for data-scarce learning of polymer properties

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Unraveling metal effects on CO2 uptake in pyrene-based metal-organic frameworks

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Enhancing synthesis prediction via machine learning

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Multi-stage phase transformation pathways in MAX phases

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Collective chemo-mechanical oscillations and cluster waves in communicating...

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Semi-auxetic piezoresistive textronic

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