FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2890912043> ?p ?o ?g. }

• W2890912043 endingPage "8019" @default.
• W2890912043 startingPage "8007" @default.
• W2890912043 abstract "Uranium (UVI) interacts with organic ligands, subsequently controlling its aqueous chemistry. It is therefore imperative to assess the binding ability of natural organic molecules. We evidence that density functional theory (DFT) can be used as a practical protocol for predicting the stability of UVI organic ligand complexes, allowing for the development of a relative stability series for organic complexes with limited experimental data. Solvation methods and DFT settings were benchmarked to suggest a suitable off-the-shelf solution. The results indicate that the IEFPCM solvation method should be employed. A mixed solvation approach improves the accuracy of the calculated stability constant (log β); however, the calculated log β are approximately five times more favorable than experimental data. Different basis sets, functionals, and effective core potentials were tested to check that there were no major changes in molecular geometries and ΔrG. The recommended method employed is the B3LYP functional, aug-cc-pVDZ basis set for ligands, MDF60 ECP and basis set for UVI, and the IEFPCM solvation model. Using the fitting approach employed in the literature with these updated DFT settings allows fitting of 1:1 UVI complexes with root-mean-square deviation of 1.38 log β units. Fitting multiple bound carboxylate ligands indicates a second, separate fitting for 1:2 and 1:3 complexes." @default.
• W2890912043 created "2018-09-27" @default.
• W2890912043 creator A5018827996 @default.
• W2890912043 creator A5034487267 @default.
• W2890912043 creator A5048437509 @default.
• W2890912043 creator A5061821949 @default.
• W2890912043 creator A5082957340 @default.
• W2890912043 date "2018-09-04" @default.
• W2890912043 modified "2023-10-12" @default.
• W2890912043 title "Computational Tools for Calculating log β Values of Geochemically Relevant Uranium Organometallic Complexes" @default.
• W2890912043 cites W1545396219 @default.
• W2890912043 cites W1963239981 @default.
• W2890912043 cites W1966028618 @default.
• W2890912043 cites W1970808449 @default.
• W2890912043 cites W1973880352 @default.
• W2890912043 cites W1976252865 @default.
• W2890912043 cites W1980724306 @default.
• W2890912043 cites W1981586943 @default.
• W2890912043 cites W1986528789 @default.
• W2890912043 cites W1991130472 @default.
• W2890912043 cites W1993077801 @default.
• W2890912043 cites W1993341473 @default.
• W2890912043 cites W2003684790 @default.
• W2890912043 cites W2006746266 @default.
• W2890912043 cites W2011215428 @default.
• W2890912043 cites W2012464443 @default.
• W2890912043 cites W2014370381 @default.
• W2890912043 cites W2014955293 @default.
• W2890912043 cites W2018547691 @default.
• W2890912043 cites W2019628371 @default.
• W2890912043 cites W2025624195 @default.
• W2890912043 cites W2028634617 @default.
• W2890912043 cites W2032719166 @default.
• W2890912043 cites W2034480382 @default.
• W2890912043 cites W2041390033 @default.
• W2890912043 cites W2046412723 @default.
• W2890912043 cites W2047875734 @default.
• W2890912043 cites W2050947979 @default.
• W2890912043 cites W2058834481 @default.
• W2890912043 cites W2059003009 @default.
• W2890912043 cites W2061852996 @default.
• W2890912043 cites W2064794342 @default.
• W2890912043 cites W2069006374 @default.
• W2890912043 cites W2069647848 @default.
• W2890912043 cites W2075717630 @default.
• W2890912043 cites W2081913443 @default.
• W2890912043 cites W2083293293 @default.
• W2890912043 cites W2083499700 @default.
• W2890912043 cites W2094642658 @default.
• W2890912043 cites W2098893299 @default.
• W2890912043 cites W2099143902 @default.
• W2890912043 cites W2104367814 @default.
• W2890912043 cites W2117472293 @default.
• W2890912043 cites W2117894566 @default.
• W2890912043 cites W2131560013 @default.
• W2890912043 cites W2141246270 @default.
• W2890912043 cites W2141457153 @default.
• W2890912043 cites W2148284063 @default.
• W2890912043 cites W2150697053 @default.
• W2890912043 cites W2155102432 @default.
• W2890912043 cites W2160717262 @default.
• W2890912043 cites W2296715787 @default.
• W2890912043 cites W2318714981 @default.
• W2890912043 cites W2323247770 @default.
• W2890912043 cites W2327679343 @default.
• W2890912043 cites W2328982480 @default.
• W2890912043 cites W2331374041 @default.
• W2890912043 cites W2402016075 @default.
• W2890912043 cites W2580324362 @default.
• W2890912043 cites W2795047767 @default.
• W2890912043 cites W3098985721 @default.
• W2890912043 cites W3099429963 @default.
• W2890912043 cites W4240035468 @default.
• W2890912043 cites W4240717470 @default.
• W2890912043 cites W604385624 @default.
• W2890912043 doi "https://doi.org/10.1021/acs.jpca.8b06863" @default.
• W2890912043 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30179472" @default.
• W2890912043 hasPublicationYear "2018" @default.
• W2890912043 type Work @default.
• W2890912043 sameAs 2890912043 @default.
• W2890912043 citedByCount "10" @default.
• W2890912043 countsByYear W28909120432019 @default.
• W2890912043 countsByYear W28909120432020 @default.
• W2890912043 countsByYear W28909120432021 @default.
• W2890912043 countsByYear W28909120432022 @default.
• W2890912043 crossrefType "journal-article" @default.
• W2890912043 hasAuthorship W2890912043A5018827996 @default.
• W2890912043 hasAuthorship W2890912043A5034487267 @default.
• W2890912043 hasAuthorship W2890912043A5048437509 @default.
• W2890912043 hasAuthorship W2890912043A5061821949 @default.
• W2890912043 hasAuthorship W2890912043A5082957340 @default.
• W2890912043 hasBestOaLocation W28909120431 @default.
• W2890912043 hasConcept C112972136 @default.
• W2890912043 hasConcept C119857082 @default.
• W2890912043 hasConcept C147597530 @default.
• W2890912043 hasConcept C147789679 @default.
• W2890912043 hasConcept C148093993 @default.
• W2890912043 hasConcept C152365726 @default.

• next