FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2979862414> ?p ?o ?g. }

• W2979862414 endingPage "155" @default.
• W2979862414 startingPage "147" @default.
• W2979862414 abstract "To assess the chemical reactivity, toxicity, and mobility of pollutants in the environment, knowledge of their species distributions is critical. Because their direct measurement is often infeasible, speciation modeling is widely adopted. Mercury (Hg) is a representative pollutant for which study of its speciation benefits from modeling. However, Hg speciation modeling is often hindered by a lack of reliable thermodynamic constants. Although computational chemistry (e.g., density functional theory [DFT]) can generate these constants, methods for directly coupling DFT and speciation modeling are not available. Here, we combine computational chemistry and continuum‐scale modeling with curated online databases to ameliorate the problem of unreliable inputs to Hg speciation modeling. Our AQUA‐MER databases and web server ( https://aquamer.ornl.gov ) provides direct speciation results by combining web‐based interfaces to a speciation calculator, databases of thermodynamic constants, and a computational chemistry toolkit to estimate missing constants. Although Hg is presented as a concrete use case, AQUA‐MER can also be readily applied to other elements. © 2019 Wiley Periodicals, Inc." @default.
• W2979862414 created "2019-10-18" @default.
• W2979862414 creator A5014179119 @default.
• W2979862414 creator A5018366869 @default.
• W2979862414 creator A5022429638 @default.
• W2979862414 creator A5037417242 @default.
• W2979862414 creator A5043932190 @default.
• W2979862414 creator A5050605720 @default.
• W2979862414 creator A5069402388 @default.
• W2979862414 date "2019-10-11" @default.
• W2979862414 modified "2023-09-28" @default.
• W2979862414 title "The <i>AQUA‐MER</i> databases and aqueous speciation server: A web resource for multiscale modeling of mercury speciation" @default.
• W2979862414 cites W120961229 @default.
• W2979862414 cites W1251722559 @default.
• W2979862414 cites W1530949129 @default.
• W2979862414 cites W1570770980 @default.
• W2979862414 cites W1963813830 @default.
• W2979862414 cites W1964706941 @default.
• W2979862414 cites W1965092590 @default.
• W2979862414 cites W1971572370 @default.
• W2979862414 cites W1975147762 @default.
• W2979862414 cites W1976499671 @default.
• W2979862414 cites W1988496456 @default.
• W2979862414 cites W1988636074 @default.
• W2979862414 cites W1990754060 @default.
• W2979862414 cites W2002404224 @default.
• W2979862414 cites W2004999616 @default.
• W2979862414 cites W2005567399 @default.
• W2979862414 cites W2008505552 @default.
• W2979862414 cites W2011215428 @default.
• W2979862414 cites W2013599309 @default.
• W2979862414 cites W2015688756 @default.
• W2979862414 cites W2017360381 @default.
• W2979862414 cites W2021770275 @default.
• W2979862414 cites W2023219314 @default.
• W2979862414 cites W2026467865 @default.
• W2979862414 cites W2030971064 @default.
• W2979862414 cites W2032084435 @default.
• W2979862414 cites W2034301152 @default.
• W2979862414 cites W2035507964 @default.
• W2979862414 cites W2040809566 @default.
• W2979862414 cites W2047393010 @default.
• W2979862414 cites W2047730466 @default.
• W2979862414 cites W2071858655 @default.
• W2979862414 cites W2073106309 @default.
• W2979862414 cites W2073876867 @default.
• W2979862414 cites W2075113478 @default.
• W2979862414 cites W2087885929 @default.
• W2979862414 cites W2095948981 @default.
• W2979862414 cites W2109816957 @default.
• W2979862414 cites W2111654081 @default.
• W2979862414 cites W2115882777 @default.
• W2979862414 cites W2117057011 @default.
• W2979862414 cites W2121853844 @default.
• W2979862414 cites W2125243015 @default.
• W2979862414 cites W2140047797 @default.
• W2979862414 cites W2147421370 @default.
• W2979862414 cites W2147571602 @default.
• W2979862414 cites W2148911913 @default.
• W2979862414 cites W2150981663 @default.
• W2979862414 cites W2155358697 @default.
• W2979862414 cites W2170458135 @default.
• W2979862414 cites W2170600614 @default.
• W2979862414 cites W2177317049 @default.
• W2979862414 cites W2275353806 @default.
• W2979862414 cites W2289952387 @default.
• W2979862414 cites W2312275899 @default.
• W2979862414 cites W2328982480 @default.
• W2979862414 cites W2330976911 @default.
• W2979862414 cites W2465196018 @default.
• W2979862414 cites W2730088431 @default.
• W2979862414 cites W2783035870 @default.
• W2979862414 cites W2797500032 @default.
• W2979862414 cites W2892516418 @default.
• W2979862414 cites W2964344211 @default.
• W2979862414 cites W4244164891 @default.
• W2979862414 doi "https://doi.org/10.1002/jcc.26081" @default.
• W2979862414 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31603259" @default.
• W2979862414 hasPublicationYear "2019" @default.
• W2979862414 type Work @default.
• W2979862414 sameAs 2979862414 @default.
• W2979862414 citedByCount "3" @default.
• W2979862414 countsByYear W29798624142021 @default.
• W2979862414 countsByYear W29798624142023 @default.
• W2979862414 crossrefType "journal-article" @default.
• W2979862414 hasAuthorship W2979862414A5014179119 @default.
• W2979862414 hasAuthorship W2979862414A5018366869 @default.
• W2979862414 hasAuthorship W2979862414A5022429638 @default.
• W2979862414 hasAuthorship W2979862414A5037417242 @default.
• W2979862414 hasAuthorship W2979862414A5043932190 @default.
• W2979862414 hasAuthorship W2979862414A5050605720 @default.
• W2979862414 hasAuthorship W2979862414A5069402388 @default.
• W2979862414 hasBestOaLocation W29798624141 @default.
• W2979862414 hasConcept C111919701 @default.
• W2979862414 hasConcept C185592680 @default.
• W2979862414 hasConcept C18903297 @default.
• W2979862414 hasConcept C199360897 @default.
• W2979862414 hasConcept C2776836400 @default.

• next