Weijie Hua

TL;DR: A large protonated water cluster, H+(H2O)27, has been trapped and stabilized within the well-modulated cavity of a 3D metal-organic framework formed by cobalt(II) and 4,4'-bipyridine-N,N'-dioxide with a globular Keggin structure [PW12O4]3- anion as template.

TL;DR: By comparing the results from the conventional and GEBF calculations for several test molecules, it is demonstrated that the GEBF approach is able to provide quite reliable predictions for molecular geometries, vibrational frequencies, and thermochemistry data and satisfactory descriptions for vibrational intensities, for general molecules with polar or charged groups.

TL;DR: The GEBF approach can now be employed by nonexpert users to compute energies, optimized structures, and some molecular properties at various ab initio levels for a broad range of large molecules on ordinary PC workstations.

TL;DR: In this paper, the near edge x-ray absorption fine-structure spectra of graphenes were calculated using hybrid density-functional theory with the equivalent core hole approximation.

TL;DR: This study provides a clear theoretical reference for X-ray spectral fingerprints of different local structures, useful for analysis of g-C3N4 based materials with various designed or unavoidable structural modifications, and highlights the combined cluster-periodic approach in calculating the K-edge XPS spectra of general 2D materials which predicts accurate absolute values.