Hirshfeld atom refinement (HAR) is a novel X-ray structure refinement technique that employs aspherical atomic scattering factors obtained from stockholder partitioning of a theoretically determined tailor-made static electron density. HAR overcomes many of the known limitations of independent atom modelling (IAM), such as too short element–hydrogen distances, r(X—H), or too large atomic displacement parameters (ADPs). This study probes the accuracy and precision of anisotropic hydrogen and non-hydrogen ADPs and of r(X—H) values obtained from HAR. These quantities are compared and found to agree with those obtained from (i) accurate neutron diffraction data measured at the same temperatures as the X-ray data and (ii) multipole modelling (MM...
Neutron crystallography is a powerful method to determine the positions of H atoms in macromolecular...
Quantum crystallography is a fast-developing multidisciplinary area of crystallography. In this work...
The relationship between the structure and the properties of a drug or material is a key concept of ...
Hirshfeld atom refinement (HAR) is a novel X-ray structure refinement technique that employs aspheri...
Hirshfeld atom refinement (HAR) is a novel X-ray structure refinement technique that employs aspheri...
Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-cryst...
High-resolution low-temperature synchrotron X-ray diffraction data of the salt L-phenylalaninium hyd...
Precise and accurate structural information on hydrogen atoms is crucial to the study of energies of...
Resonance-assisted hydrogen bonds (RAHBs) are exploited in chemical synthesis or serve as models for...
Crystal structure determination using X-ray diffraction has become a routine technique for life and ...
Anisotropic displacement parameters (ADPs) are compared for H atoms estimated using three recently d...
The application of Hirshfeld atom refinement (HAR) fragmentation method is demonstrated for the refi...
Publication status: PublishedHydrogen (H) atoms are abundant in macromolecules and often play critic...
Hydrogen constitutes nearly half of all atoms in proteins and their positions are essential for anal...
In this thesis, Laue neutron diffraction methods are applied to determine the positions of hydrogen ...
Neutron crystallography is a powerful method to determine the positions of H atoms in macromolecular...
Quantum crystallography is a fast-developing multidisciplinary area of crystallography. In this work...
The relationship between the structure and the properties of a drug or material is a key concept of ...
Hirshfeld atom refinement (HAR) is a novel X-ray structure refinement technique that employs aspheri...
Hirshfeld atom refinement (HAR) is a novel X-ray structure refinement technique that employs aspheri...
Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-cryst...
High-resolution low-temperature synchrotron X-ray diffraction data of the salt L-phenylalaninium hyd...
Precise and accurate structural information on hydrogen atoms is crucial to the study of energies of...
Resonance-assisted hydrogen bonds (RAHBs) are exploited in chemical synthesis or serve as models for...
Crystal structure determination using X-ray diffraction has become a routine technique for life and ...
Anisotropic displacement parameters (ADPs) are compared for H atoms estimated using three recently d...
The application of Hirshfeld atom refinement (HAR) fragmentation method is demonstrated for the refi...
Publication status: PublishedHydrogen (H) atoms are abundant in macromolecules and often play critic...
Hydrogen constitutes nearly half of all atoms in proteins and their positions are essential for anal...
In this thesis, Laue neutron diffraction methods are applied to determine the positions of hydrogen ...
Neutron crystallography is a powerful method to determine the positions of H atoms in macromolecular...
Quantum crystallography is a fast-developing multidisciplinary area of crystallography. In this work...
The relationship between the structure and the properties of a drug or material is a key concept of ...