Testing Self‐Interaction Correction for Molecules in Solution

Abstract

Two measures of reactivity, the ionization potential and the standard enthalpy of formation, are evaluated for the AQUA20 molecular test set in this theoretical study, comparing results from density functional theory, wavefunction approaches, and methods from the field of self-interaction correction. All calculations are carried out for the gas phase and for an aqueous solution as simulated with the conductor-like screening model. For the gas phase, previously reported tendencies are confirmed. With the presented computational approach for the aqueous solution, the application of self-interaction correction improves the standard enthalpies of formation, but not the ionization potentials.

A theoretical investigation into gallic acid pyrolysis

“…1,[3][4][5][6][7]12,13 These desirable features of carbon-bonded filters are rooted in the use of carbon-containing binders, which form a stabilizing carbonaceous matrix between the filter particles after heat treatment. [1][2][3][4]12,14 The extent of this matrix, and thus the thermomechanical characteristics of the filter material, is partially determined by the carbon yield of the binder during the aforementioned heating. [1][2][3][4]14 A major problem of conventional binders in the form of pitches, resoles, and novolaks, even for state-ofthe-art binders such as Carbores ® P, lies in the emission of carcinogenic polycyclic aromatic hydrocarbons, primarily benzo[a]pyrene, or phenol during production and operation, making them an ecological liability and a health risk.…”

“…[1][2][3][4]12,14 The extent of this matrix, and thus the thermomechanical characteristics of the filter material, is partially determined by the carbon yield of the binder during the aforementioned heating. [1][2][3][4]14 A major problem of conventional binders in the form of pitches, resoles, and novolaks, even for state-ofthe-art binders such as Carbores ® P, lies in the emission of carcinogenic polycyclic aromatic hydrocarbons, primarily benzo[a]pyrene, or phenol during production and operation, making them an ecological liability and a health risk. [1][2][3][4]14 In contrast, binders based on mixtures of lactose and tannins are completely environmentally friendly in this sense.…”

“…[1][2][3][4]14 A major problem of conventional binders in the form of pitches, resoles, and novolaks, even for state-ofthe-art binders such as Carbores ® P, lies in the emission of carcinogenic polycyclic aromatic hydrocarbons, primarily benzo[a]pyrene, or phenol during production and operation, making them an ecological liability and a health risk. [1][2][3][4]14 In contrast, binders based on mixtures of lactose and tannins are completely environmentally friendly in this sense. These new binders were reported to form a novolak-like three-dimensional network structure around the ceramic particles during curing, 1,2,4 held together by ester and dimethyleneamino bonds between the OH groups of lactose and the OH as well as COOH groups of the tannins.…”

“…Although steel filtration can also be performed with the help of sintered oxidic filters, 8–11 carbon‐bonded filters exhibit excellent high‐temperature behavior, such as a marked resistance to thermal shock and corrosion, and they do not suffer as much from creep as other filter materials 1,3–7,12,13 . These desirable features of carbon‐bonded filters are rooted in the use of carbon‐containing binders, which form a stabilizing carbonaceous matrix between the filter particles after heat treatment 1–4,12,14 . The extent of this matrix, and thus the thermomechanical characteristics of the filter material, is partially determined by the carbon yield of the binder during the aforementioned heating 1–4,14 .…”