Assessment of an effective quasirelativistic methodology designed to study astatine chemistry in aqueous solution
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منابع مشابه
Assessment of an effective quasirelativistic methodology designed to study astatine chemistry in aqueous solution.
A cost-effective computational methodology designed to study astatine (At) chemistry in aqueous solution has been established. It is based on two-component spin-orbit density functional theory calculations and solvation calculations using the conductor-like polarizable continuum model in conjunction with specific astatine cavities. Theoretical calculations are confronted with experimental data ...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2011
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c1cp20512a