First-principles calculation of pKa values for organic acids in nonaqueous solution.

First-principles calculation of pKa values for organic acids in nonaqueous solution.

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http://www.wikidata.org/entity/Q46093549
Proton-coupled electron transferA pendant proton shuttle on [Fe4N(CO)12]- alters product selectivity in formate vs. H2 production via the hydride [H-Fe4N(CO)12].Ligand dependence of binding to three-coordinate Fe(II) complexes.Stepwise N-H Bond Formation From N2-Derived Iron Nitride, Imide and Amide Intermediates to Ammonia.Brønsted acidity and the medium: fundamentals with a focus on ionic liquids.N-H Bond Dissociation Enthalpies and Facile H Atom Transfers for Early Intermediates of Fe-N2 and Fe-CN Reductions.Dissociative electron transfer in polychlorinated aromatics. Reduction potentials from convolution analysis and quantum chemical calculations.Dependence of pKa on solute cavity for diprotic and triprotic acids.Overcoming challenges in the palladium-catalyzed synthesis of electron deficient ortho-substituted aryl acetonitriles.Are thermodynamic cycles necessary for continuum solvent calculation of pKas and reduction potentials?Acidity in DMSO from the embedded cluster integral equation quantum solvation model.Density functional theory investigations on the binding modes of amidoximes with uranyl ions.Hydrogen gas generation using a metal-free fluorinated porphyrin.Towards a first principles prediction of pKa: COSMO-RS and the cluster-continuum approach
P2860

First-principles calculation of pKa values for organic acids in nonaqueous solution.

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http://www.wikidata.org/entity/Q46093549
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2009 nî lūn-bûn
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2009年の論文
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2009年学术文章
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2009年学术文章
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name
First-principles calculation of pKa values for organic acids in nonaqueous solution.
@en
First-principles calculation of pKa values for organic acids in nonaqueous solution.
@nl
type
label
First-principles calculation of pKa values for organic acids in nonaqueous solution.
@en
First-principles calculation of pKa values for organic acids in nonaqueous solution.
@nl
prefLabel
First-principles calculation of pKa values for organic acids in nonaqueous solution.
@en
First-principles calculation of pKa values for organic acids in nonaqueous solution.
@nl
P1433
P1476
P2093
P304
P31
P356
P407
P433
P478
P577
P5875
P698
P356
P1433
P1476
First-principles calculation of pKa values for organic acids in nonaqueous solution.
@en
P2093
P304
P31
P356
P407
P433
P478
P577
P5875
P698