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      Mechanism of Eu(III), La(III), Nd(III), and Th(IV) removal by g-C3N4 based on spectroscopic analyses and DFT theoretical calculations

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          A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.

          The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DFT-D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism. The main new ingredients are atom-pairwise specific dispersion coefficients and cutoff radii that are both computed from first principles. The coefficients for new eighth-order dispersion terms are computed using established recursion relations. System (geometry) dependent information is used for the first time in a DFT-D type approach by employing the new concept of fractional coordination numbers (CN). They are used to interpolate between dispersion coefficients of atoms in different chemical environments. The method only requires adjustment of two global parameters for each density functional, is asymptotically exact for a gas of weakly interacting neutral atoms, and easily allows the computation of atomic forces. Three-body nonadditivity terms are considered. The method has been assessed on standard benchmark sets for inter- and intramolecular noncovalent interactions with a particular emphasis on a consistent description of light and heavy element systems. The mean absolute deviations for the S22 benchmark set of noncovalent interactions for 11 standard density functionals decrease by 15%-40% compared to the previous (already accurate) DFT-D version. Spectacular improvements are found for a tripeptide-folding model and all tested metallic systems. The rectification of the long-range behavior and the use of more accurate C(6) coefficients also lead to a much better description of large (infinite) systems as shown for graphene sheets and the adsorption of benzene on an Ag(111) surface. For graphene it is found that the inclusion of three-body terms substantially (by about 10%) weakens the interlayer binding. We propose the revised DFT-D method as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.
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            Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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              Density-functional thermochemistry. III. The role of exact exchange

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                Author and article information

                Journal
                Research on Chemical Intermediates
                Res Chem Intermed
                Springer Science and Business Media LLC
                0922-6168
                1568-5675
                June 2023
                January 19 2023
                June 2023
                : 49
                : 6
                : 2691-2704
                Article
                10.1007/s11164-023-04954-3
                9099ec82-2032-4849-bc4b-a5bd7ca86aca
                © 2023

                https://www.springernature.com/gp/researchers/text-and-data-mining

                https://www.springernature.com/gp/researchers/text-and-data-mining

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