The work generalizes ALMO-EDA to periodic solids at the DFT level, decomposing lattice and interlayer energies into chemically intuitive frozen, polarization, and charge transfer contributions across molecular crystals, moiré heterobilayers, and layered perovskites.
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UnrealVis provides an interactive testing environment in Unreal Engine for evaluating combinations of 22 rendering optimization techniques on scientific 3D data.
ReaxFF simulations find N-carbophenes stable above 1000 K, exhibit negative area thermal expansion that functionalization can flip, and allow a heat-driven transition from graphenylene to gamma-graphyne.
citing papers explorer
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Chemical Origins of Non-Bonded Interactions Within and Between Solids
The work generalizes ALMO-EDA to periodic solids at the DFT level, decomposing lattice and interlayer energies into chemically intuitive frozen, polarization, and charge transfer contributions across molecular crystals, moiré heterobilayers, and layered perovskites.
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UnrealVis: A Testing Laboratory of Optimization Techniques in Unreal Engine for Scientific Visualization
UnrealVis provides an interactive testing environment in Unreal Engine for evaluating combinations of 22 rendering optimization techniques on scientific 3D data.
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A ReaxFF-based thermomechanical analysis of N-carbophenes: phase-change, thermal expansion, and high temperature synthesis pathway
ReaxFF simulations find N-carbophenes stable above 1000 K, exhibit negative area thermal expansion that functionalization can flip, and allow a heat-driven transition from graphenylene to gamma-graphyne.