Kenneth D. M. Harris
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View article: In-situ solid-state NMR spectroscopy reveals competing crystallization pathways for a system that forms structurally diverse multicomponent crystalline phases
In-situ solid-state NMR spectroscopy reveals competing crystallization pathways for a system that forms structurally diverse multicomponent crystalline phases Open
View article: Changes in serum perfluorooctane sulfonic acid and perfluorohexane sulfonic acid concentrations in firefighters accessing a voluntary perfluoroalkyl and polyfluoroalkyl substances reduction treatment program
Changes in serum perfluorooctane sulfonic acid and perfluorohexane sulfonic acid concentrations in firefighters accessing a voluntary perfluoroalkyl and polyfluoroalkyl substances reduction treatment program Open
This study shows that participants who received treatment eliminated PFOS and PFHxS from their serum at a greater rate than the observation group.
View article: Solid-State Structure of Xanthine Determined by a Combination of 3D Electron Diffraction, Powder X-ray Diffraction, and DFT-D Calculations
Solid-State Structure of Xanthine Determined by a Combination of 3D Electron Diffraction, Powder X-ray Diffraction, and DFT-D Calculations Open
In the crystalline state, xanthine plays a significant role in several biological systems. For example, pathological crystallization of xanthine causes renal stones in humans and bladder stones in cats and dogs, while xanthine crystals can…
View article: Exploiting <i>in situ</i> NMR spectroscopy to understand non-traditional methods for zeolite synthesis
Exploiting <i>in situ</i> NMR spectroscopy to understand non-traditional methods for zeolite synthesis Open
Kinetic and mechanistic aspects of the intercalation step in non-traditional zeolite synthesis are studied using simultaneous liquid- and solid-state in situ NMR spectroscopy of isotopically enriched materials.
View article: Rationalizing the Influence of Small-Molecule Dopants on Guanine Crystal Morphology
Rationalizing the Influence of Small-Molecule Dopants on Guanine Crystal Morphology Open
Many spectacular optical phenomena in animals are produced by reflective assemblies of guanine crystals. The crystals comprise planar H-bonded layers of π-stacked molecules with a high in-plane refractive index. By preferentially expressin…
View article: Understanding the Solid-State Structure of Riboflavin through a Multitechnique Approach
Understanding the Solid-State Structure of Riboflavin through a Multitechnique Approach Open
Crystalline riboflavin (vitamin B2) performs an important biological role as an optically functional material in the tapetum lucidum of certain animals, notably lemurs and cats. The tapetum lucidum is a reflecting …
View article: NMR crystallization: <i>in situ</i> NMR strategies for monitoring the evolution of crystallization processes
NMR crystallization: <i>in situ</i> NMR strategies for monitoring the evolution of crystallization processes Open
We discuss the range of NMR techniques that have been utilized for in situ monitoring of crystallization processes, and new results are presented on several crystallization systems using the CLASSIC NMR strategy and other in situ NMR techn…
View article: CCDC 2304787: Experimental Crystal Structure Determination
CCDC 2304787: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Structure Determination of Biogenic Crystals Directly from 3D Electron Diffraction Data
Structure Determination of Biogenic Crystals Directly from 3D Electron Diffraction Data Open
Highly reflective assemblies of purine, pteridine, and flavin crystals are used in the coloration and visual systems of many different animals. However, structure determination of biogenic crystals by single-crystal XRD is challenging due …
View article: Changes in Serum Perfluorooctane Sulfonic Acid and Perfluorohexane Sulfonic Acid Concentrations in Firefighters Accessing a Voluntary Perfluoroalkyl and Polyfluoroalkyl Substances Reduction Treatment Program
Changes in Serum Perfluorooctane Sulfonic Acid and Perfluorohexane Sulfonic Acid Concentrations in Firefighters Accessing a Voluntary Perfluoroalkyl and Polyfluoroalkyl Substances Reduction Treatment Program Open
View article: Exploiting Solid-State Dynamic Nuclear Polarization NMR Spectroscopy to Establish the Spatial Distribution of Polymorphic Phases in a Solid Material
Exploiting Solid-State Dynamic Nuclear Polarization NMR Spectroscopy to Establish the Spatial Distribution of Polymorphic Phases in a Solid Material Open
Matlab + COMSOL files for reproducing numerical simulations presented in the article. Raw data are also available in the uploaded files
View article: CCDC 2114085: Experimental Crystal Structure Determination
CCDC 2114085: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2221488: Experimental Crystal Structure Determination
CCDC 2221488: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2221495: Experimental Crystal Structure Determination
CCDC 2221495: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2221493: Experimental Crystal Structure Determination
CCDC 2221493: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2221489: Experimental Crystal Structure Determination
CCDC 2221489: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2221486: Experimental Crystal Structure Determination
CCDC 2221486: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2221491: Experimental Crystal Structure Determination
CCDC 2221491: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2221487: Experimental Crystal Structure Determination
CCDC 2221487: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2221485: Experimental Crystal Structure Determination
CCDC 2221485: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2221494: Experimental Crystal Structure Determination
CCDC 2221494: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2221492: Experimental Crystal Structure Determination
CCDC 2221492: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2221490: Experimental Crystal Structure Determination
CCDC 2221490: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Unraveling the Complex Solid-State Phase Transition Behavior of 1-Iodoadamantane, a Material for Which Ostensibly Identical Crystals Undergo Different Transformation Pathways
Unraveling the Complex Solid-State Phase Transition Behavior of 1-Iodoadamantane, a Material for Which Ostensibly Identical Crystals Undergo Different Transformation Pathways Open
Phase transitions in crystalline molecular solids have important implications in the fundamental understanding of materials properties and in the development of materials applications. Herein, we report the solid-state phase transition beh…
View article: Exploiting solid-state dynamic nuclear polarization NMR spectroscopy to establish the spatial distribution of polymorphic phases in a solid material
Exploiting solid-state dynamic nuclear polarization NMR spectroscopy to establish the spatial distribution of polymorphic phases in a solid material Open
Solid-state DNP NMR is applied to detect a small amount of a minor polymorph of an organic material within a major polymorphic phase, yielding quantitative details of the spatial distribution of the two polymorphs within particles in a pow…
View article: Boron Nitride-Doped Polyphenylenic Organogels
Boron Nitride-Doped Polyphenylenic Organogels Open
Herein, we describe the synthesis of the first boron nitride-doped polyphenylenic material obtained through a [4 + 2] cycloaddition reaction between a triethynyl borazine unit and a biscyclopentadienone derivative, which undergoes organoge…
View article: NMR Crystallography as a Vital Tool in Assisting Crystal Structure Determination from Powder XRD Data
NMR Crystallography as a Vital Tool in Assisting Crystal Structure Determination from Powder XRD Data Open
Powder X-ray diffraction (XRD) and solid-state NMR spectroscopy are complementary techniques for investigating the structural properties of solids, and there are considerable opportunities and advantages to applying these techniques synerg…
View article: Circumventing a challenging aspect of crystal structure determination from powder diffraction data
Circumventing a challenging aspect of crystal structure determination from powder diffraction data Open
Schmidt and co-workers [Acta Cryst. (2022), B78, 195–213], report a strategy for structure determination from powder XRD data in which unit-cell determination and structure solution are combined within a single process, rather than handlin…
View article: Biogenic Guanine Crystals Are Solid Solutions of Guanine and Other Purine Metabolites
Biogenic Guanine Crystals Are Solid Solutions of Guanine and Other Purine Metabolites Open
Highly reflective crystals of the nucleotide base guanine are widely distributed in animal coloration and visual systems. Organisms precisely control the morphology and organization of the crystals to optimize different optical effects, bu…
View article: A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure of a new polymorph of<scp>l</scp>-tyrosine
A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure of a new polymorph of<span>l</span>-tyrosine Open
A new polymorph of l -tyrosine is reported, with the crystal structure determined by combined analysis of 3D-ED data and powder XRD data, augmented by information from periodic DFT-D calculations and solid-state 13 C NMR data.