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802 results on '"Harris, Kenneth D. M."'

1. Understanding dynamics and mechanisms: general discussion.

Author

Ashbrook, Sharon E., Blahut, Jan, Blanc, Frédéric, Brammer, Lee, Charpentier, Thibault, Chen, Chia-Hsin, Dracinsky, Martin, Dudek, Marta K., Fellowes, Thomas, Fleischer, Carl H., Gervais, Christel, Goodwin, Andrew L., Goward, Gillian R., Griffin, John, Griffith, Kent J., Harper, Angela F., Harris, Kenneth D. M., Hodgkinson, Paul, Holmes, Jacob B., and Hope, Michael A.

Abstract

The Faraday Discussions article "Understanding dynamics and mechanisms: general discussion" delves into the integration of experimental and computational methods to study dynamics in materials, emphasizing a holistic approach. Discussions cover topics such as machine learning potentials, Li-ion dynamics, and NMR spectroscopy, highlighting the importance of comprehensive studies. The text also explores the use of electron microscopy data, deuterium enrichment in NMR experiments, and machine learning for accurate modeling, showcasing the diverse applications of NMR techniques in understanding complex materials and their dynamics. [Extracted from the article]

Published
2025
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2. Generating models that describe complex disorder: general discussion.

Author

Ashbrook, Sharon E., Blanc, Frédéric, Brown, Steven P., Charpentier, Thibault, Dracinsky, Martin, Dudek, Marta K., Emsley, Lyndon, Gervais, Christel, Goodwin, Andrew L., Goward, Gillian R., Griffin, John, Harper, Angela F., Harris, Kenneth D. M., Hodgkinson, Paul, Holmes, Jacob B., Hope, Michael A., Hughes, Colan E., Köcher, Simone S., Li, Zhiyuan, and Nilsson Lill, Sten O.

Abstract

The document from Faraday Discussions explores the generation of models to describe complex disorder through discussions among experts in the field. Topics covered include structural properties of amorphous calcium carbonate, the impact of additives like Mg2+, and the use of simulations to understand complex systems. The experts also discuss challenges in modeling complex disorder, the use of multiple scattering in electron PDF data analysis, and the implications of different simulation approaches on result accuracy. The document provides insights into methodologies, challenges, and potential applications of modeling complex disorder in various systems, including the use of molecular simulations to calculate adsorption free energies and energy barriers in simulated structures. [Extracted from the article]

Published
2025
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3. Big data and simulations in NMR crystallography: general discussion.

Author

Ashbrook, Sharon E., Beran, Gregory J. O., Blahut, Jan, Blanc, Frédéric, Bornes, Carlos, Brammer, Lee, Brown, Steven P., Charpentier, Thibault, Dračínský, Martin, Dudek, Marta K., Emsley, Lyndon, Fleischer, Carl H., Goodwin, Andrew L., Harper, Angela F., Harris, Kenneth D. M., Hodgkinson, Paul, Hope, Michael A., Hughes, Colan E., Köcher, Simone S., and Li, Zhiyuan

Abstract

The Faraday Discussions article delves into the application of big data and simulations in NMR crystallography, emphasizing the significance of incorporating all types of nuclei for accurate NMR crystal structures. Experts in the field address challenges such as underdetermined optimization problems and the accuracy of calculated NMR parameters, while also exploring the potential of a hybrid diffraction-NMR approach. The article underscores the value of solid-state NMR in providing independent structural information to enhance the structure determination process, particularly in analyzing disorder and hydrogen-bonding arrangements not fully captured by powder XRD. Additionally, the text stresses the importance of considering various factors like vibrational effects and nuclear quantum effects to enhance computational models' accuracy, offering practical advice on using monomer corrections with hybrid functionals for precise NMR predictions. [Extracted from the article]

Published
2025
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4. NMR crystallization: in situ NMR strategies for monitoring the evolution of crystallization processes.

Author

Hughes, Colan E., Ratnasingam, Naomi V., Williams, P. Andrew, Benhenou, Erwan, Patterson, Rhian, and Harris, Kenneth D. M.

Abstract

We present a discussion of the range of NMR techniques that have been utilized for in situ monitoring of crystallization processes, highlighting the opportunities that now exist for exploiting the versatility of NMR techniques to reveal insights into the changes that occur in both the solid phase and the liquid phase as a function of time during crystallization processes from solution. New results are presented from in situ NMR studies of a range of crystallization processes using the CLASSIC NMR strategy and other techniques, specifically covering the following topics: (i) crystallization of glycine from aqueous solution at low temperature, revealing the relatively long-lived existence of a pure phase of the highly meta-stable β polymorph, (ii) the complementarity of 1H→13C cross-polarization NMR and direct-excitation 13C NMR techniques in probing the evolution of the solid and liquid phases in in situ NMR studies of crystallization processes, (iii) in situ NMR studies of the process of guest exchange between a crystalline host–guest material in contact with the liquid phase of a more favourable type of guest, and (iv) systematic studies of the influence of magic-angle sample spinning on the behaviour of a crystallization system. [ABSTRACT FROM AUTHOR]

Published
2025
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14. Boron Nitride-Doped Polyphenylenic Organogels

Author

Dosso, Jacopo, primary, Oubaha, Hamid, additional, Fasano, Francesco, additional, Melinte, Sorin, additional, Gohy, Jean-François, additional, Hughes, Colan E., additional, Harris, Kenneth D. M., additional, Demitri, Nicola, additional, Abrami, Michela, additional, Grassi, Mario, additional, and Bonifazi, Davide, additional

Published
2022
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15. X-ray birefringence imaging

Author

Palmer, Benjamin A., Edwards-Gau, Gregory R., Kariuki, Benson M., Harris, Kenneth D. M., Dolbnya, Igor P., and Collins, Stephen P.

Published
2014

22. Circumventing a challenging aspect of crystal structure determination from powder diffraction data

Author

Harris, Kenneth D. M.

Subjects
Molecular Structure, Materials Chemistry, Metals and Alloys, Crystallography, X-Ray, Atomic and Molecular Physics, and Optics, Powder Diffraction, Electronic, Optical and Magnetic Materials
Abstract

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 handling them as sequential stages on the structure determination pathway. This strategy offers the prospect to achieve successful structure determination in cases for which conventional approaches for indexing powder XRD data prove to be challenging.

Published
2022

23. Boron Nitride-Doped Polyphenylenic Organogels

Author

UCL - SST/IMCN/BSMA - Bio and soft matter, Dosso, Jacopo, Oubaha, Hamid, Fasano, Francesco, Melinte, Sorin, Gohy, Jean-François, Hughes, Colan E., Harris, Kenneth D. M., Demitri, Nicola, Abrami, Michela, Grassi, Mario, Bonifazi, Davide, UCL - SST/IMCN/BSMA - Bio and soft matter, Dosso, Jacopo, Oubaha, Hamid, Fasano, Francesco, Melinte, Sorin, Gohy, Jean-François, Hughes, Colan E., Harris, Kenneth D. M., Demitri, Nicola, Abrami, Michela, Grassi, Mario, and Bonifazi, Davide

Abstract

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 organogel formation in chlorinated solvents (the critical jellification concentration is 4% w/w in CHCl3). The polymer has been characterized extensively by Fourier-transform infrared spectroscopy, solid-state 13C NMR, solid-state 11B NMR, and by comparison with the isolated monomeric unit. Furthermore, the polymer gels formed in chlorinated solvents have been thoroughly characterized and studied, showing rheological properties comparable to those of polyacrylamide gels with a low crosslinker percentage. Given the thermal and chemical stability, the material was studied as a potential support for solid-state electrolytes. showing properties comparable to those of polyethylene glycol-based electrolytes, thus presenting great potential for the application of this new class of material in lithium-ion batteries.

Published
2022

25. 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 l-tyrosine

Author

Smalley, Christopher J. H., primary, Hoskyns, Harriet E., additional, Hughes, Colan E., additional, Johnstone, Duncan N., additional, Willhammar, Tom, additional, Young, Mark T., additional, Pickard, Christopher J., additional, Logsdail, Andrew J., additional, Midgley, Paul A., additional, and Harris, Kenneth D. M., additional

Published
2022
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28. Orbital Mapping of Semiconducting Perylenes on Cu(111)

Author

Di Santo, Giovanni, primary, Miletić, Tanja, additional, Schwendt, Mathias, additional, Zhou, Yating, additional, Kariuki, Benson M., additional, Harris, Kenneth D. M., additional, Floreano, Luca, additional, Goldoni, Andrea, additional, Puschnig, Peter, additional, Petaccia, Luca, additional, and Bonifazi, Davide, additional

Published
2021
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31. Andersson-Magnéli Phases TinO2n-1 : Recent Progress Inspired by Swedish Scientists

Author

Zhang, Qing, Liu, Weiyan, Zhou, Yi, Li, Junyan, Sun, Tu, Liu, Qingyuan, Ma, Yanhang, Wang, Jinghui, Li, Jun, Zhao, Ruoshi, Sui, Yu, Matsumoto, Takashi, Muroyama, Norihiro, Yamano, Akihito, Harris, Kenneth D. M., Shen, Zhijian James, Terasaki, Osamu, Zhang, Qing, Liu, Weiyan, Zhou, Yi, Li, Junyan, Sun, Tu, Liu, Qingyuan, Ma, Yanhang, Wang, Jinghui, Li, Jun, Zhao, Ruoshi, Sui, Yu, Matsumoto, Takashi, Muroyama, Norihiro, Yamano, Akihito, Harris, Kenneth D. M., Shen, Zhijian James, and Terasaki, Osamu

Abstract

Among homologous series of metal oxides, Andersson-Magneli phases TinO2n-1 (n=4-10) have attracted renewed scientific attention because of their behaviour in electrical conductivity and chemical/thermal stability. Various applications have also been reported for the phases with different values of n, or slightly reduced rutile (TiO2). The characteristic properties of these materials depend strongly on the compositional deviation from TiO2 and the way in which the structure accommodates the deviation. Thus, an urgent requirement is to overcome difficulties in characterizing such materials at atomic resolution. Here, we trace the discovery of the Andersson-Magneli phases, and report the application of recent developments in electron microscopy to reveal the relation, at the local level, between structural characteristics and electronic states, specifically for the materials TinO2n-1 with n=4-8. The electrical conductivity of Ti4O7 has been reported previously to show three clearly distinct states on decreasing temperature from 300 K. For this reason, we focus on Ti4O7 as a representative example of the TinO2n-1 phases and report structural characteristics at temperatures corresponding to each of the three different phases, focusing on the distribution of Ti3+ and Ti4+ cations from analysis of single-crystal XRD data. Electron diffraction experiments and electrical conductivity measurements are also reported.

Published
2021
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34. Andersson‐Magnéli Phases Ti n O 2n‐1 : Recent Progress Inspired by Swedish Scientists

Author

Zhang, Qing, primary, Liu, Weiyan, additional, Zhou, Yi, additional, Li, Junyan, additional, Sun, Tu, additional, Liu, Qingyuan, additional, Ma, Yanhang, additional, Wang, Jinghui, additional, Li, Jun, additional, Zhao, Ruoshi, additional, Sui, Yu, additional, Matsumoto, Takashi, additional, Muroyama, Norihiro, additional, Yamano, Akihito, additional, Harris, Kenneth D. M., additional, Shen, Zhijian James, additional, and Terasaki, Osamu, additional

Published
2021
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37. Acid-catalyzed trimerization of acetaldehyde: a highly selective and reversible transformation at ambient temperature in a zeolitic solid

Author

Sang-Ok Lee, Kitchin, Simon J., Harris, Kenneth D. M., Sankar, Gopinathan, Dugal, Markus, and Thomas, John Meurig

Subjects
Chemistry, Physical and theoretical -- Research, Solids -- Physiological aspects, Zeolites -- Physiological aspects, Temperature -- Physiological aspects, Acids -- Physiological aspects, Acetaldehyde -- Physiological aspects, Chemicals, plastics and rubber industries
Published
2002

45. Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data† †Electronic supplementary information (ESI) available: Results of similarity analysis between the 11 structures of lowest energy obtained in the AIRSS calculations and the reported structures of form III and form IV of m-ABA; unit cell parameters and volumes for all structures considered; comparison of 2θ values derived from the unit cell parameters of different structural models representing form III of m-ABA; Le Bail fitting of the experimental powder XRD pattern of form IV of m-ABA recorded at 70 K using, as the initial structural model, the reported crystal structure following geometry optimization; table of calculated (GIPAW) absolute isotropic NMR shieldings; simulated powder XRD data for the considered structures after precise geometry optimization; experimental 1H MAS NMR spectra of forms III and IV. (pdf) The calculated and experimental data for this study are provided as a supporting dataset from WRAP, the Warwick Research Archive Portal at http://wrap.warwick.ac.uk/91884. See DOI: 10.1039/c7cp04186a

Author

Zilka, Miri, Dudenko, Dmytro V., Hughes, Colan E., Williams, P. Andrew, Sturniolo, Simone, Franks, W. Trent, Pickard, Chris J., Yates, Jonathan R., Harris, Kenneth D. M., and Brown, Steven P.

Subjects
Chemistry
Abstract

The AIRSS method generates crystal structures for m-aminobenzoic acid; comparison is made to experimental powder X-ray diffraction and MAS NMR., This paper explores the capability of using the DFT-D ab initio random structure searching (AIRSS) method to generate crystal structures of organic molecular materials, focusing on a system (m-aminobenzoic acid; m-ABA) that is known from experimental studies to exhibit abundant polymorphism. Within the structural constraints selected for the AIRSS calculations (specifically, centrosymmetric structures with Z = 4 for zwitterionic m-ABA molecules), the method is shown to successfully generate the two known polymorphs of m-ABA (form III and form IV) that have these structural features. We highlight various issues that are encountered in comparing crystal structures generated by AIRSS to experimental powder X-ray diffraction (XRD) data and solid-state magic-angle spinning (MAS) NMR data, demonstrating successful fitting for some of the lowest energy structures from the AIRSS calculations against experimental low-temperature powder XRD data for known polymorphs of m-ABA, and showing that comparison of computed and experimental solid-state NMR parameters allows different hydrogen-bonding motifs to be discriminated.

Published
2017

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