FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2895899887> ?p ?o ?g. }

• W2895899887 endingPage "5724" @default.
• W2895899887 startingPage "5715" @default.
• W2895899887 abstract "We present the first implementation of the exchange-hole dipole moment (XDM) model in combination with a numerical finite-support local orbital method (the SIESTA method) for the modeling of non-covalent interactions in periodic solids. The XDM model is parametrized for both the B86bPBE and PBE functionals using double-ζ- and triple-ζ-quality basis sets (DZP and TZP). The use of finite-support local orbitals is shown to have minimal impact on the computed dispersion coefficients for van der Waals molecular dimers and small molecular solids. However, the quality of the basis set affects the accuracy of calculated dimer binding energies and molecular-crystal lattice energies quite significantly; the size of the counterpoise correction indicates that this is caused by basis-set incompleteness error. In the case of the DZP basis set, its performance for weakly bound gas-phase dimers is similar to that of a double-ζ Gaussian basis set without diffuse functions. The new XDM implementation was tested on graphite and phosphorene exfoliation, and on the X23 benchmark set of molecular-crystal lattice energies. Our results indicate that lattice energies similar to plane-wave calculations can be obtained only if the counterpoise correction is applied. Alternatively, the calculated equilibrium geometries are reasonably close to the plane-wave equivalents, and composite approaches in which a single-point plane-wave calculation is used at the XDM/DZP equilibrium geometry yield good accuracy at a significantly lower computational cost." @default.
• W2895899887 created "2018-10-26" @default.
• W2895899887 creator A5003955373 @default.
• W2895899887 creator A5032015888 @default.
• W2895899887 creator A5046465432 @default.
• W2895899887 creator A5057923625 @default.
• W2895899887 date "2018-10-10" @default.
• W2895899887 modified "2023-09-25" @default.
• W2895899887 title "Non-Covalent Interactions in Molecular Crystals: Exploring the Accuracy of the Exchange-Hole Dipole Moment Model with Local Orbitals" @default.
• W2895899887 cites W1506419662 @default.
• W2895899887 cites W1563609065 @default.
• W2895899887 cites W1826004966 @default.
• W2895899887 cites W1964543711 @default.
• W2895899887 cites W1970127494 @default.
• W2895899887 cites W1972363204 @default.
• W2895899887 cites W1973577800 @default.
• W2895899887 cites W1975212458 @default.
• W2895899887 cites W1981368803 @default.
• W2895899887 cites W1982952953 @default.
• W2895899887 cites W1988320534 @default.
• W2895899887 cites W1989060947 @default.
• W2895899887 cites W1992753351 @default.
• W2895899887 cites W1993720747 @default.
• W2895899887 cites W2002187189 @default.
• W2895899887 cites W2002322198 @default.
• W2895899887 cites W2003193361 @default.
• W2895899887 cites W2006077442 @default.
• W2895899887 cites W2011196764 @default.
• W2895899887 cites W2012817868 @default.
• W2895899887 cites W2017128337 @default.
• W2895899887 cites W2023949464 @default.
• W2895899887 cites W2024541462 @default.
• W2895899887 cites W2024605834 @default.
• W2895899887 cites W2028117546 @default.
• W2895899887 cites W2030582590 @default.
• W2895899887 cites W2033545387 @default.
• W2895899887 cites W2036040127 @default.
• W2895899887 cites W2036918693 @default.
• W2895899887 cites W2041321224 @default.
• W2895899887 cites W2044591029 @default.
• W2895899887 cites W2045596260 @default.
• W2895899887 cites W2053615826 @default.
• W2895899887 cites W2054139194 @default.
• W2895899887 cites W2068994203 @default.
• W2895899887 cites W2071750684 @default.
• W2895899887 cites W2071955309 @default.
• W2895899887 cites W2075385768 @default.
• W2895899887 cites W2076858582 @default.
• W2895899887 cites W2080709819 @default.
• W2895899887 cites W2082680372 @default.
• W2895899887 cites W2088537637 @default.
• W2895899887 cites W2098432400 @default.
• W2895899887 cites W2104198521 @default.
• W2895899887 cites W2107360059 @default.
• W2895899887 cites W2110871396 @default.
• W2895899887 cites W2129287860 @default.
• W2895899887 cites W2141704677 @default.
• W2895899887 cites W2148941593 @default.
• W2895899887 cites W2150315430 @default.
• W2895899887 cites W2153049128 @default.
• W2895899887 cites W2160144694 @default.
• W2895899887 cites W2312738273 @default.
• W2895899887 cites W2326268654 @default.
• W2895899887 cites W2336270984 @default.
• W2895899887 cites W2414249371 @default.
• W2895899887 cites W2418357297 @default.
• W2895899887 cites W2475394561 @default.
• W2895899887 cites W2482115826 @default.
• W2895899887 cites W2515324351 @default.
• W2895899887 cites W2516109291 @default.
• W2895899887 cites W2592022004 @default.
• W2895899887 cites W2594341860 @default.
• W2895899887 cites W2602005378 @default.
• W2895899887 cites W2604900221 @default.
• W2895899887 cites W2613386458 @default.
• W2895899887 cites W2737449748 @default.
• W2895899887 cites W2738748850 @default.
• W2895899887 cites W2750692411 @default.
• W2895899887 cites W2770351155 @default.
• W2895899887 cites W2778095693 @default.
• W2895899887 cites W2789476282 @default.
• W2895899887 cites W2797438003 @default.
• W2895899887 cites W2883319710 @default.
• W2895899887 cites W3099461197 @default.
• W2895899887 cites W3101095095 @default.
• W2895899887 cites W3102455222 @default.
• W2895899887 cites W755192090 @default.
• W2895899887 doi "https://doi.org/10.1021/acs.jctc.8b00797" @default.
• W2895899887 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30351005" @default.
• W2895899887 hasPublicationYear "2018" @default.
• W2895899887 type Work @default.
• W2895899887 sameAs 2895899887 @default.
• W2895899887 citedByCount "9" @default.
• W2895899887 countsByYear W28958998872019 @default.
• W2895899887 countsByYear W28958998872020 @default.
• W2895899887 countsByYear W28958998872021 @default.
• W2895899887 countsByYear W28958998872022 @default.
• W2895899887 countsByYear W28958998872023 @default.

• next