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Channel: Theory and computation : nature.com subject feeds

Photoinduced ferroelectric phase transition triggering photocatalytic water...

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Enhanced photocatalytic performance of non-stoichiometric WO3−x nanocrystals...

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The GRAAL2 glass alteration model: initial qualification on a simple chemical...

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Ab initio structure solutions from nanocrystalline powder diffraction data...

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A molecular dynamics study of the sputtering processes of beryllium species...

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Theoretical study of doped porous silicon in cantor quasi periodic structure...

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Electron-mediated anharmonicity and its role in the Raman spectrum of graphene

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Unified differentiable learning of electric response

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Model-free estimation of completeness, uncertainties, and outliers in...

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Stacking polymorphism of PtSe2: its implication to layer-dependent...

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Efficient spin accumulation carried by slow relaxons in chiral tellurium

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Inducing mechanical self-healing in polymer glasses

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Prompt engineering in ChatGPT for literature review: practical guide...

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Luminescence lineshapes of nitrogen vacancy center in lonsdaleite and dual...

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Identifying stable pitting pathways in 316 L stainless steel via...

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Modeling extensive defects in metals through classical potential-guided...

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Transferable machine learning model for multi-target nanoscale simulations in...

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Unraveling charge effects on interface reactions and dendrite growth in...

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Ab initio mechanisms and design principles for photodesorption from TiO2

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Novel two dimensional B2C3 monolayer as a high theoretical capacity anode...

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Silicon orientations to grow semi-polar AlN

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Polarization switching of HfO2 ferroelectric in bulk and...

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Machine learned potential for high-throughput phonon calculations of...

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Leveraging generative models with periodicity-aware, invertible and invariant...

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Tunability of acoustic band gaps using Thue Morse quasiperiodic lateral...

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Multidimensional coherent spectroscopy of correlated lattice systems

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Cartesian atomic moment machine learning interatomic potentials

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Prediction and optimization of stretch flangeability of advanced high...

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First-principles calculations of solid-phase enthalpy of formation of...

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Interpolation and differentiation of alchemical degrees of freedom in machine...

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