Conceptual density functional theory under pressure: Part I. XP-PCM method applied to atoms
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DOI: 10.1039/d2sc00641c
Abstract: High pressure chemistry offers the chemical community a range of possibilities to control chemical reactivity, develop new materials and fine-tune chemical properties. Despite the large changes that extreme pressure brings to the table, the field… read more here.
Keywords: pressure; density; conceptual density; pcm method ... See more keywords