Plane-wave density functional theory meets molecular crystals: thermal ellipsoids and intermolecular interactions
Conspectus Molecular compounds, organic and inorganic, crystallize in diverse and
complex structures. They continue to inspire synthetic efforts and “crystal engineering”, with …
complex structures. They continue to inspire synthetic efforts and “crystal engineering”, with …
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 …
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 …
Nature, strength, and cooperativity of the hydrogen-bonding network in α-chitin
Chitin is an abundant biopolymer that stabilizes the exoskeleton of insects and gives
structure to plants. Its macroscopic properties go back to an intricate network of hydrogen …
structure to plants. Its macroscopic properties go back to an intricate network of hydrogen …
Measurement of electric fields experienced by urea guest molecules in the 18-Crown-6/urea (1: 5) host–guest complex: An experimental reference point for electric …
MW Shi, SP Thomas, VR Hathwar… - Journal of the …, 2019 - ACS Publications
High-resolution synchrotron and neutron single-crystal diffraction data of 18-crown-
6/(pentakis) urea measured at 30 K are combined, with the aim of better appreciating the …
6/(pentakis) urea measured at 30 K are combined, with the aim of better appreciating the …
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Hydrogen is present in almost all of the molecules in living things. It is very reactive and
forms bonds with most of the elements, terminating their valences and enhancing their …
forms bonds with most of the elements, terminating their valences and enhancing their …
Hydrogen atoms in bridging positions from quantum crystallographic refinements: Influence of hydrogen atom displacement parameters on geometry and electron …
Resonance-assisted hydrogen bonds (RAHBs) are exploited in chemical synthesis or serve
as models for biologically relevant proton-transfer reactions [KT Mahmudov and AJL …
as models for biologically relevant proton-transfer reactions [KT Mahmudov and AJL …
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 …
A quantum crystallographic approach to short hydrogen bonds
LK Saunders, AR Pallipurath, MJ Gutmann, H Nowell… - …, 2021 - pubs.rsc.org
In this work we use high-resolution synchrotron X-ray diffraction for electron density
mapping, in conjunction with ab initio modelling, to study short O—H⋯ O and O+—H⋯ O …
mapping, in conjunction with ab initio modelling, to study short O—H⋯ O and O+—H⋯ O …