FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2062233122> ?p ?o ?g. }

• W2062233122 endingPage "12006" @default.
• W2062233122 startingPage "11999" @default.
• W2062233122 abstract "Aqueous pK(a) values are calculated from first principles for a set of carboxylic acids using the SMD solvation model with various model chemistries, thermodynamic cycles, and treatments of explicit solvation. In all, 108 unique theoretical protocols are examined. The direct (D) and water proton exchange (PX) cycles are trialled along with a new approach, termed the semidirect (SD) cycle. The SD thermodynamic cycle offers some improvements over the D and PX schemes, as it bypasses the gas-phase heterolytic bond dissociation calculation required in the conventional D approach while also avoiding an aqueous OH(-) calculation required by the PX method when using water as the reference acid. With all three cycles, the recommended model chemistry employs M05-2X/cc-pVTZ Gibbs energies of solvation with a single discrete water molecule and a high-level composite method for the gas-phase reaction energies. With the SD cycle, these calculations result in a mean unsigned error of less than 1 pK(a) units, with respective mean signed error and maximum unsigned error of less than 0.5 and 2 pK(a) units. Similar results are obtained with the D and PX cycles, and further improvement is required in both the gas and aqueous phase ab initio energy calculations before we can truly discriminate between the thermodynamic cycles investigated here." @default.
• W2062233122 created "2016-06-24" @default.
• W2062233122 creator A5004403965 @default.
• W2062233122 creator A5009895161 @default.
• W2062233122 creator A5068649025 @default.
• W2062233122 date "2012-09-20" @default.
• W2062233122 modified "2023-10-18" @default.
• W2062233122 title "First Principles p<i>K</i>_a Calculations on Carboxylic Acids Using the SMD Solvation Model: Effect of Thermodynamic Cycle, Model Chemistry, and Explicit Solvent Molecules" @default.
• W2062233122 cites W1963737263 @default.
• W2062233122 cites W1964641483 @default.
• W2062233122 cites W1992680939 @default.
• W2062233122 cites W1992879644 @default.
• W2062233122 cites W1996496054 @default.
• W2062233122 cites W1999573202 @default.
• W2062233122 cites W2000643080 @default.
• W2062233122 cites W2001258368 @default.
• W2062233122 cites W2002235042 @default.
• W2062233122 cites W2003700561 @default.
• W2062233122 cites W2007750151 @default.
• W2062233122 cites W2007932173 @default.
• W2062233122 cites W2011215428 @default.
• W2062233122 cites W2013219437 @default.
• W2062233122 cites W2017125812 @default.
• W2062233122 cites W2019983163 @default.
• W2062233122 cites W2020363307 @default.
• W2062233122 cites W2023139079 @default.
• W2062233122 cites W2039637846 @default.
• W2062233122 cites W2052491952 @default.
• W2062233122 cites W2056726153 @default.
• W2062233122 cites W2066922036 @default.
• W2062233122 cites W2075711588 @default.
• W2062233122 cites W2080178585 @default.
• W2062233122 cites W2086098253 @default.
• W2062233122 cites W2087367066 @default.
• W2062233122 cites W2109129280 @default.
• W2062233122 cites W2114743032 @default.
• W2062233122 cites W2122190648 @default.
• W2062233122 cites W2123173379 @default.
• W2062233122 cites W2133627924 @default.
• W2062233122 cites W2147310135 @default.
• W2062233122 cites W2155273994 @default.
• W2062233122 cites W2163746642 @default.
• W2062233122 cites W2329762854 @default.
• W2062233122 doi "https://doi.org/10.1021/jp305876r" @default.
• W2062233122 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22920269" @default.
• W2062233122 hasPublicationYear "2012" @default.
• W2062233122 type Work @default.
• W2062233122 sameAs 2062233122 @default.
• W2062233122 citedByCount "79" @default.
• W2062233122 countsByYear W20622331222013 @default.
• W2062233122 countsByYear W20622331222014 @default.
• W2062233122 countsByYear W20622331222015 @default.
• W2062233122 countsByYear W20622331222016 @default.
• W2062233122 countsByYear W20622331222017 @default.
• W2062233122 countsByYear W20622331222018 @default.
• W2062233122 countsByYear W20622331222019 @default.
• W2062233122 countsByYear W20622331222020 @default.
• W2062233122 countsByYear W20622331222021 @default.
• W2062233122 countsByYear W20622331222022 @default.
• W2062233122 countsByYear W20622331222023 @default.
• W2062233122 crossrefType "journal-article" @default.
• W2062233122 hasAuthorship W2062233122A5004403965 @default.
• W2062233122 hasAuthorship W2062233122A5009895161 @default.
• W2062233122 hasAuthorship W2062233122A5068649025 @default.
• W2062233122 hasConcept C102931765 @default.
• W2062233122 hasConcept C121332964 @default.
• W2062233122 hasConcept C146477669 @default.
• W2062233122 hasConcept C147597530 @default.
• W2062233122 hasConcept C147789679 @default.
• W2062233122 hasConcept C148093993 @default.
• W2062233122 hasConcept C161790260 @default.
• W2062233122 hasConcept C178790620 @default.
• W2062233122 hasConcept C184651966 @default.
• W2062233122 hasConcept C185592680 @default.
• W2062233122 hasConcept C2780471494 @default.
• W2062233122 hasConcept C2781442258 @default.
• W2062233122 hasConcept C32909587 @default.
• W2062233122 hasConcept C44578547 @default.
• W2062233122 hasConcept C97355855 @default.
• W2062233122 hasConceptScore W2062233122C102931765 @default.
• W2062233122 hasConceptScore W2062233122C121332964 @default.
• W2062233122 hasConceptScore W2062233122C146477669 @default.
• W2062233122 hasConceptScore W2062233122C147597530 @default.
• W2062233122 hasConceptScore W2062233122C147789679 @default.
• W2062233122 hasConceptScore W2062233122C148093993 @default.
• W2062233122 hasConceptScore W2062233122C161790260 @default.
• W2062233122 hasConceptScore W2062233122C178790620 @default.
• W2062233122 hasConceptScore W2062233122C184651966 @default.
• W2062233122 hasConceptScore W2062233122C185592680 @default.
• W2062233122 hasConceptScore W2062233122C2780471494 @default.
• W2062233122 hasConceptScore W2062233122C2781442258 @default.
• W2062233122 hasConceptScore W2062233122C32909587 @default.
• W2062233122 hasConceptScore W2062233122C44578547 @default.
• W2062233122 hasConceptScore W2062233122C97355855 @default.
• W2062233122 hasIssue "39" @default.
• W2062233122 hasLocation W20622331221 @default.
• W2062233122 hasLocation W20622331222 @default.
• W2062233122 hasOpenAccess W2062233122 @default.

• next