FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2071051805> ?p ?o ?g. }

• W2071051805 abstract "In the present work, we have performed quantum chemical calculations to determine preferable species among the ionic complexes that are present in ambient water due to the autodissociation of water molecule. First, we have formulated the relative population of the hydrated complexes with respect to the bare ion (H3O+ or OH−) in terms of the solvation free energies of the relevant molecules. The solvation free energies for various ionic species (H3O+, H5O2+, H7O3+, H9O4+ or OH−, H3O2−, H5O3−, H7O4−, H9O5−), categorized as proton or hydroxide ion in solution, have been computed by employing the QM/MM-ER method recently developed by combining the quantum mechanical/molecular mechanical (QM/MM) approach with the theory of energy representation (ER). Then, the computed solvation free energies have been used to evaluate the ratio of the populations of the ionic complexes to that of the bare ion (H3O+ or OH−). Our results suggest that the Zundel form, i.e., H5O2+, is the most preferable in the solution among the cationic species listed above though the Eigen form (H9O4+) is very close to the Zundel complex in the free energy, while the anionic fragment from water molecules mostly takes the form of OH−. It has also been found that the loss of the translational entropy of water molecules associated with the formation of the complex plays a role in determining the preferable size of the cluster." @default.
• W2071051805 created "2016-06-24" @default.
• W2071051805 creator A5006727475 @default.
• W2071051805 creator A5026054733 @default.
• W2071051805 creator A5032662069 @default.
• W2071051805 creator A5060165910 @default.
• W2071051805 creator A5063040523 @default.
• W2071051805 creator A5080525797 @default.
• W2071051805 creator A5081969701 @default.
• W2071051805 date "2008-02-13" @default.
• W2071051805 modified "2023-09-26" @default.
• W2071051805 title "Investigation of the dominant hydration structures among the ionic species in aqueous solution: Novel quantum mechanics/molecular mechanics simulations combined with the theory of energy representation" @default.
• W2071051805 cites W1576668315 @default.
• W2071051805 cites W1963737263 @default.
• W2071051805 cites W1965016619 @default.
• W2071051805 cites W1966128885 @default.
• W2071051805 cites W1967186647 @default.
• W2071051805 cites W1967800787 @default.
• W2071051805 cites W1969616091 @default.
• W2071051805 cites W1970823121 @default.
• W2071051805 cites W1972764810 @default.
• W2071051805 cites W1973565199 @default.
• W2071051805 cites W1976499671 @default.
• W2071051805 cites W1979601939 @default.
• W2071051805 cites W1983505624 @default.
• W2071051805 cites W1985095956 @default.
• W2071051805 cites W1987677470 @default.
• W2071051805 cites W1989046405 @default.
• W2071051805 cites W1991163614 @default.
• W2071051805 cites W2002624815 @default.
• W2071051805 cites W2003604960 @default.
• W2071051805 cites W200756820 @default.
• W2071051805 cites W2019246931 @default.
• W2071051805 cites W2023271753 @default.
• W2071051805 cites W2026569704 @default.
• W2071051805 cites W2027830067 @default.
• W2071051805 cites W2028228833 @default.
• W2071051805 cites W2030460067 @default.
• W2071051805 cites W2030976617 @default.
• W2071051805 cites W2044427598 @default.
• W2071051805 cites W2046001409 @default.
• W2071051805 cites W2046991404 @default.
• W2071051805 cites W2048315806 @default.
• W2071051805 cites W2055640329 @default.
• W2071051805 cites W2058313185 @default.
• W2071051805 cites W2058638733 @default.
• W2071051805 cites W2059838064 @default.
• W2071051805 cites W2069006374 @default.
• W2071051805 cites W2069524250 @default.
• W2071051805 cites W2070828091 @default.
• W2071051805 cites W2073843097 @default.
• W2071051805 cites W2075389064 @default.
• W2071051805 cites W2075658275 @default.
• W2071051805 cites W2076837522 @default.
• W2071051805 cites W2077980991 @default.
• W2071051805 cites W2081688670 @default.
• W2071051805 cites W2084963579 @default.
• W2071051805 cites W2087266255 @default.
• W2071051805 cites W2095363688 @default.
• W2071051805 cites W2127883090 @default.
• W2071051805 cites W2143981217 @default.
• W2071051805 cites W2230728100 @default.
• W2071051805 cites W27727037 @default.
• W2071051805 cites W594908666 @default.
• W2071051805 doi "https://doi.org/10.1063/1.2825600" @default.
• W2071051805 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18282056" @default.
• W2071051805 hasPublicationYear "2008" @default.
• W2071051805 type Work @default.
• W2071051805 sameAs 2071051805 @default.
• W2071051805 citedByCount "21" @default.
• W2071051805 countsByYear W20710518052012 @default.
• W2071051805 countsByYear W20710518052013 @default.
• W2071051805 countsByYear W20710518052014 @default.
• W2071051805 countsByYear W20710518052015 @default.
• W2071051805 countsByYear W20710518052016 @default.
• W2071051805 countsByYear W20710518052018 @default.
• W2071051805 countsByYear W20710518052019 @default.
• W2071051805 crossrefType "journal-article" @default.
• W2071051805 hasAuthorship W2071051805A5006727475 @default.
• W2071051805 hasAuthorship W2071051805A5026054733 @default.
• W2071051805 hasAuthorship W2071051805A5032662069 @default.
• W2071051805 hasAuthorship W2071051805A5060165910 @default.
• W2071051805 hasAuthorship W2071051805A5063040523 @default.
• W2071051805 hasAuthorship W2071051805A5080525797 @default.
• W2071051805 hasAuthorship W2071051805A5081969701 @default.
• W2071051805 hasConcept C121332964 @default.
• W2071051805 hasConcept C145148216 @default.
• W2071051805 hasConcept C147597530 @default.
• W2071051805 hasConcept C147789679 @default.
• W2071051805 hasConcept C148093993 @default.
• W2071051805 hasConcept C159467904 @default.
• W2071051805 hasConcept C178790620 @default.
• W2071051805 hasConcept C184651966 @default.
• W2071051805 hasConcept C185592680 @default.
• W2071051805 hasConcept C2182769 @default.
• W2071051805 hasConcept C32909587 @default.
• W2071051805 hasConcept C64147673 @default.
• W2071051805 hasConcept C97355855 @default.
• W2071051805 hasConceptScore W2071051805C121332964 @default.
• W2071051805 hasConceptScore W2071051805C145148216 @default.

• next