Modularity, polytypism, topology, and complexity of crystal structures of inorganic compounds
The modular approach is a powerful tool in current inorganic crystal chemistry. It enables not
only a more detailed analysis of the known structures and the determination of structural …
only a more detailed analysis of the known structures and the determination of structural …
Parallel multistream training of high-dimensional neural network potentials
Over the past years high-dimensional neural network potentials (HDNNPs), fitted to
accurately reproduce ab initio potential energy surfaces, have become a powerful tool in …
accurately reproduce ab initio potential energy surfaces, have become a powerful tool in …
Resolving the data ambiguity for periodic crystals
The fundamental model of all solid crystalline materials is a periodic set of atomic centers
considered up to rigid motion in Euclidean space. The major obstacle to materials discovery …
considered up to rigid motion in Euclidean space. The major obstacle to materials discovery …
Average Minimum Distances of periodic point sets are fundamental invariants for map** all periodic crystals.
The fundamental model of any solid crystalline material (crystal) at the atomic scale is a
periodic point set. The strongest natural equivalence of crystals is rigid motion or isometry …
periodic point set. The strongest natural equivalence of crystals is rigid motion or isometry …
[HTML][HTML] First-principles calculations to investigate the effect of van der waals interactions on the crystal and electronic structures of tin-based 0d hybrid perovskites
The electronic structures of four tin-based 0D hybrid perovskites ((NH3 (CH2) 2C6H5) 2
[SnCl6],(C6H10N2)[SnCl6],(C9H14N) 2 [SnCl6], and (C8H12N) 2 [SnCl6]) were determined …
[SnCl6],(C6H10N2)[SnCl6],(C9H14N) 2 [SnCl6], and (C8H12N) 2 [SnCl6]) were determined …
[HTML][HTML] CaCO3 phase diagram studied with Raman spectroscopy at pressures up to 50 GPa and high temperatures and DFT modeling
We revise the high pressure, high temperature phase diagram of CaCO 3 using Raman
spectroscopy in conjunction with laser heated diamond anvil cell experiments. We confirm …
spectroscopy in conjunction with laser heated diamond anvil cell experiments. We confirm …
3D electron diffraction techniques
3D electron diffraction is an emerging technique for the structural analysis of nanocrystals.
The challenges that 3D electron diffraction has to face for providing reliable data for structure …
The challenges that 3D electron diffraction has to face for providing reliable data for structure …
Highly Condensed and Super‐Incompressible Be2PN3
Although beryllium and its compounds show outstanding properties, owing to its toxic
potential and extreme reaction conditions the chemistry of Be under high‐pressure …
potential and extreme reaction conditions the chemistry of Be under high‐pressure …
Distinguishing metal–organic frameworks
We consider two metal–organic frameworks as identical if they share the same bond
network respecting the atom types. An algorithm is presented that decides whether two …
network respecting the atom types. An algorithm is presented that decides whether two …
Comparing crystal structures with symmetry and geometry
Measuring the similarity between two arbitrary crystal structures is a common challenge in
crystallography and materials science. Although there are an infinite number of ways to …
crystallography and materials science. Although there are an infinite number of ways to …