Category: Highlights

Hyperthermal Erosion of Nanocomposites by N2 and AO: Reactive Molecular Dynamics Simulations

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On the existence of collective interactions in organometallic compounds

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Actinide-Lanthanide bonding unraveled

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Relativistic effects boost the termination of the classic periodic law of chemistry for the heavy elements

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The right band gaps for the right reason at low computational cost with a Meta-GGA

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Capturing Condensable Gases with Ionic Liquids

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Large-Scale spin-orbit coupled GW-Bethe-Salpeter equation calculations in AMS

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Multi-Time Scale Simulation: How do Polyoxometalates Form?

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Analytical Excited State Gradients for Time-dependent Density-functional Theory plus Tight-binding (TDDFT+TB)

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Calculation of electric field gradients in Cd (II) complexes

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