Accurate crystal structures and chemical properties from NoSpherA2
The relationship between the structure and the properties of a drug or material is a key
concept of chemistry. Knowledge of the three-dimensional structure is considered to be of …
concept of chemistry. Knowledge of the three-dimensional structure is considered to be of …
Quantum crystallography in the last decade: developments and outlooks
In this review article, we report on the recent progresses in the field of quantum
crystallography that has witnessed a massive increase of production coupled with a …
crystallography that has witnessed a massive increase of production coupled with a …
The connubium between crystallography and quantum mechanics
P Macchi - Crystallography Reviews, 2020 - Taylor & Francis
By rephrasing the incipit of one of the most influential books: a spectre is haunting science,
the spectre of quantum crystallography. This name is ever more frequent in the scientific …
the spectre of quantum crystallography. This name is ever more frequent in the scientific …
Hirshfeld Atom Refinement of Metal–Organic Complexes: Treatment of Hydrogen Atoms Bonded to Transition Metals
Hydrogen positions in hydrides play a key role in hydrogen storage materials and high-
temperature superconductors. Our recently published study of five crystal structures of …
temperature superconductors. Our recently published study of five crystal structures of …
Climbing Jacob's Ladder of structural refinement: Introduction of a localized molecular orbital-based embedding for accurate X-ray determinations of hydrogen atom …
The positions of hydrogen atoms in molecules are fundamental in many aspects of
chemistry. Nevertheless, most molecular structures are obtained from refinements of X-ray …
chemistry. Nevertheless, most molecular structures are obtained from refinements of X-ray …
[HTML][HTML] The effects of experimentally obtained electron correlation and polarization on electron densities and exchange-correlation potentials
In X-ray constrained wavefunction (XCW) fitting, external information, such as electron
correlation and polarization, is included into a single-determinantal isolated-molecule …
correlation and polarization, is included into a single-determinantal isolated-molecule …
[PDF][PDF] Hirshfeld atom like refinement with alternative electron density partitions
Hirshfeld atom refinement is one of the most successful methods for the accurate
determination of structural parameters for hydrogen atoms from X-ray diffraction data. This …
determination of structural parameters for hydrogen atoms from X-ray diffraction data. This …
[PDF][PDF] Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions
PN Ruth, R Herbst-Irmer, D Stalke - IUCrJ, 2022 - journals.iucr.org
Hirshfeld atom refinement (HAR) is an X-ray diffraction refinement method that, in numerous
publications, has been shown to give H-atom bond lengths in close agreement with neutron …
publications, has been shown to give H-atom bond lengths in close agreement with neutron …
[PDF][PDF] Fragmentation and transferability in Hirshfeld atom refinement
Hirshfeld atom refinement (HAR) is one of the most effective methods for obtaining accurate
structural parameters for hydrogen atoms from X-ray diffraction data. Unfortunately, it is also …
structural parameters for hydrogen atoms from X-ray diffraction data. Unfortunately, it is also …
How do density functionals affect the Hirshfeld atom refinement?
B Landeros-Rivera, D Ramírez-Palma… - Physical Chemistry …, 2023 - pubs.rsc.org
In this work, the effect of mixing different amounts of Hartree–Fock (HF) exchange with
hybrid density functionals applied to the Hirshfeld atom refinement (HAR) of urea and oxalic …
hybrid density functionals applied to the Hirshfeld atom refinement (HAR) of urea and oxalic …