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Showing 1 to 1 of 1 for “"Solid-State Denisty Functional Theory"”.
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Evaluation of Thermal Effects and Lattice Vibrations in Molecular Crystals
… This experimental work is complemented with solid-state density functional theory calculations, enabling for the evaluation of the energetics of the studied systems, providing insight into the relative stabilities of the studied systems over a range of temperatures, and can even elucidate the …