Impact of dihydrogen bonding on lattice energies and sublimation enthalpies of crystalline [H2GaNH2]3, [H2BNH2]3 and [H2GeCH2]3
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DOI: 10.1039/c9ra07144j
Abstract: Calculated lattice energies and sublimation enthalpies provide quantitative measures of the importance of intermolecular dihydrogen bonds. read more here.
Keywords: energies sublimation; sublimation enthalpies; lattice energies; dihydrogen bonding ... See more keywords
XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy
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DOI: 10.1039/d2sc05997e
Abstract: Molecular crystals are important for many applications, including energetic materials, organic semiconductors, and the development and commercialization of pharmaceuticals. The exchange-hole dipole moment (XDM) dispersion model has shown good performance in the calculation of relative… read more here.
Keywords: lattice energies; xdm; corrected hybrid; xdm corrected ... See more keywords
The Polymorphs of ROY: A Computational Study of Lattice Energies and Conformational Energy Differences*
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DOI: 10.1071/ch17620
Abstract: The remarkable structural diversity observed in polymorphs of 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile (commonly known as ROY) challenges computational attempts to predict or rationalize their relative stability. This modest study explores the applicability of CE-B3LYP model energy calculation of… read more here.
Keywords: energy differences; energy; study; conformational energy ... See more keywords