METAL-ORGANIC FRAMEWORKS; FRAGMENT POTENTIAL METHOD; 2ND-ORDER PERTURBATION-THEORY; IRON(II) COORDINATION SITES; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; CARBON-DIOXIDE CAPTURE; AUGMENTED-WAVE METHOD; BASIS-SETS; ELECTRONIC-STRUCTURE
JOURNAL OF PHYSICAL CHEMISTRY C, v.118, no.23, pp.12230 - 12240
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