Quantum crystallography
S Grabowsky, A Genoni, HB Bürgi - Chemical science, 2017 - pubs.rsc.org
Approximate wavefunctions can be improved by constraining them to reproduce
observations derived from diffraction and scattering experiments. Conversely, charge …
observations derived from diffraction and scattering experiments. Conversely, charge …
Quantum crystallography: Current developments and future perspectives
Crystallography and quantum mechanics have always been tightly connected because
reliable quantum mechanical models are needed to determine crystal structures. Due to this …
reliable quantum mechanical models are needed to determine crystal structures. Due to this …
Quantum chemical methods in charge density studies from X-ray diffraction data
AA Korlyukov, YV Nelyubina - Russian Chemical Reviews, 2019 - iopscience.iop.org
Single-crystal X-ray diffraction studies are among the best experimental methods for
elucidating the structure of chemical compounds. Recently, their focus has been shifted …
elucidating the structure of chemical compounds. Recently, their focus has been shifted …
[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 …
Post-Hartree-Fock methods for Hirshfeld atom refinement: are they necessary? Investigation of a strongly hydrogen-bonded molecular crystal
Hirshfeld atom refinement (HAR) is a method for refining X-ray crystal structures that is able
to provide bond lengths involving hydrogen atoms in statistical agreement with those …
to provide bond lengths involving hydrogen atoms in statistical agreement with those …
[PDF][PDF] Enhancing hydrogen positions in X-ray structures of transition metal hydride complexes with dynamic quantum crystallography
Hirshfeld atom refinement (HAR) is a method which enables the user to obtain more
accurate positions of hydrogen atoms bonded to light chemical elements using X-ray data …
accurate positions of hydrogen atoms bonded to light chemical elements using X-ray data …
Experimental X-ray Charge-Density Studies─A Suitable Probe for Superconductivity? A Case Study on MgB2
J Langmann, H Kepenci, G Eickerling… - The Journal of …, 2022 - ACS Publications
Case studies of 1T-TiSe2 and YBa2Cu3O7− δ have demonstrated that X-ray diffraction
(XRD) studies can be used to trace even subtle structural phase transitions which are …
(XRD) studies can be used to trace even subtle structural phase transitions which are …
Accurate Bond Lengths to Hydrogen Atoms from Single‐Crystal X‐ray Diffraction by Including Estimated Hydrogen ADPs and Comparison to Neutron and QM/MM …
Amino acid structures are an ideal test set for method‐development studies in
crystallography. High‐resolution X‐ray diffraction data for eight previously studied …
crystallography. High‐resolution X‐ray diffraction data for eight previously studied …
Understanding Hygroscopicity of Theophylline via a Novel Cocrystal Polymorph: A Charge Density Study
The charge density distribution in a novel cocrystal (1) complex of 1, 3-dimethylxanthine
(theophylline) and propanedioic acid (malonic acid) has been determined. The molecules …
(theophylline) and propanedioic acid (malonic acid) has been determined. The molecules …