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• W2693708985 endingPage "3845" @default.
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• W2693708985 abstract "We present an implicit solvation approach where the interface between the quantum-mechanical solute and the surrounding environment is described by a fully continuous permittivity built up with atomic-centered “soft” spheres. This approach combines many of the advantages of the self-consistent continuum solvation model in handling solutes and surfaces in contact with complex dielectric environments or electrolytes in electronic-structure calculations. In addition it is able to describe accurately both neutral and charged systems. The continuous function, describing the variation of the permittivity, allows to compute analytically the nonelectrostatic contributions to the solvation free energy that are described in terms of the quantum surface. The whole methodology is computationally stable, provides consistent energies and forces, and keeps the computational efforts and runtimes comparable to those of standard vacuum calculations. The capabilitiy to treat arbitrary molecular or slab-like geometries as well as charged molecules is key to tackle electrolytes within mixed explicit/implicit frameworks. We show that, with given, fixed atomic radii, two parameters are sufficient to give a mean absolute error of only 1.12 kcal/mol with respect to the experimental aqueous solvation energies for a set of 274 neutral solutes. For charged systems, the same set of parameters provides solvation energies for a set of 60 anions and 52 cations with an error of 2.96 and 2.13 kcal/mol, respectively, improving upon previous literature values. To tackle elements not present in most solvation databases, a new benchmark scheme on wettability and contact angles is proposed for solid–liquid interfaces and applied to the investigation of the stable terminations of a CdS (112̅0) surface in an electrochemical medium." @default.
• W2693708985 created "2017-06-30" @default.
• W2693708985 creator A5005167296 @default.
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• W2693708985 date "2017-07-03" @default.
• W2693708985 modified "2023-10-10" @default.
• W2693708985 title "Soft-Sphere Continuum Solvation in Electronic-Structure Calculations" @default.
• W2693708985 cites W1546531301 @default.
• W2693708985 cites W1591618069 @default.
• W2693708985 cites W1607194010 @default.
• W2693708985 cites W1795257549 @default.
• W2693708985 cites W1911119312 @default.
• W2693708985 cites W1963641800 @default.
• W2693708985 cites W1963737263 @default.
• W2693708985 cites W1965092590 @default.
• W2693708985 cites W1965464747 @default.
• W2693708985 cites W1971113415 @default.
• W2693708985 cites W1971209681 @default.
• W2693708985 cites W1972011189 @default.
• W2693708985 cites W1974755878 @default.
• W2693708985 cites W1976971798 @default.
• W2693708985 cites W1979129451 @default.
• W2693708985 cites W1980216394 @default.
• W2693708985 cites W1980732448 @default.
• W2693708985 cites W1981368803 @default.
• W2693708985 cites W1983133073 @default.
• W2693708985 cites W1984911883 @default.
• W2693708985 cites W1984961901 @default.
• W2693708985 cites W1989060947 @default.
• W2693708985 cites W1989401460 @default.
• W2693708985 cites W1990150155 @default.
• W2693708985 cites W1990848217 @default.
• W2693708985 cites W1997151511 @default.
• W2693708985 cites W2007233074 @default.
• W2693708985 cites W2011715915 @default.
• W2693708985 cites W2016805737 @default.
• W2693708985 cites W2018707926 @default.
• W2693708985 cites W2020711856 @default.
• W2693708985 cites W2021832765 @default.
• W2693708985 cites W2022950330 @default.
• W2693708985 cites W2023028199 @default.
• W2693708985 cites W2023166289 @default.
• W2693708985 cites W2025427120 @default.
• W2693708985 cites W2026467865 @default.
• W2693708985 cites W2028645548 @default.
• W2693708985 cites W2030764617 @default.
• W2693708985 cites W2030795020 @default.
• W2693708985 cites W2030841140 @default.
• W2693708985 cites W2030971064 @default.
• W2693708985 cites W2038083805 @default.
• W2693708985 cites W2038591363 @default.
• W2693708985 cites W2039475059 @default.
• W2693708985 cites W2040663074 @default.
• W2693708985 cites W2042345808 @default.
• W2693708985 cites W2043462128 @default.
• W2693708985 cites W2043908451 @default.
• W2693708985 cites W2044311570 @default.
• W2693708985 cites W2046802317 @default.
• W2693708985 cites W2048678944 @default.
• W2693708985 cites W2053410532 @default.
• W2693708985 cites W2055327257 @default.
• W2693708985 cites W2055563809 @default.
• W2693708985 cites W2057063913 @default.
• W2693708985 cites W2057327293 @default.
• W2693708985 cites W2066740260 @default.
• W2693708985 cites W2072977764 @default.
• W2693708985 cites W2073637781 @default.
• W2693708985 cites W2074277672 @default.
• W2693708985 cites W2075414432 @default.
• W2693708985 cites W2082301489 @default.
• W2693708985 cites W2086702546 @default.
• W2693708985 cites W2087910457 @default.
• W2693708985 cites W2089811178 @default.
• W2693708985 cites W2094781786 @default.
• W2693708985 cites W2095474273 @default.
• W2693708985 cites W2125653280 @default.
• W2693708985 cites W2135974653 @default.
• W2693708985 cites W2138137806 @default.
• W2693708985 cites W2143555932 @default.
• W2693708985 cites W2158665303 @default.
• W2693708985 cites W2167035995 @default.
• W2693708985 cites W2262485756 @default.
• W2693708985 cites W2317037952 @default.
• W2693708985 cites W2318882985 @default.
• W2693708985 cites W2324388357 @default.
• W2693708985 cites W2326203395 @default.
• W2693708985 cites W2326929484 @default.
• W2693708985 cites W2332199196 @default.
• W2693708985 cites W2334399931 @default.
• W2693708985 cites W2415455063 @default.
• W2693708985 cites W2415732808 @default.
• W2693708985 cites W2478697358 @default.
• W2693708985 cites W2492263420 @default.

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