Fang Guo,, Eugene Y. Harris, and, V. Zhigang Pan,, Eugene Y. Kenneth D. Harris and, John Meurig Thomas. Fang Guo and, Kenneth D. Journal of the American Chemical Society , 20 , Cheung,, Simon J. Kitchin,, Kenneth D. Journal of the American Chemical Society , 48 , Harris and, Eugene Y. Journal of the American Chemical Society , 40 , Robert B. Hammond,, Caiyun Ma,, Kevin J. Roberts,, Phuong Y. Ghi, and, Robin K.
The Journal of Physical Chemistry B , 42 , Harris,, Roy L. Johnston, and, Eugene Y. Christer B. Beatty,, Maryjane Tremayne,, David M. Rowe, and, Colin C. Elaine D. Smith, , Robert B. Hammond,, Matthew J. Jones, and, Kevin J. Roberts, , John B. Mitchell and, Sarah L. Price, , Robin K. Harris and, David C. Apperley, , Julian C. Cherryman and, Robert Docherty. Miao,, A.
Robinson, and, R. Palmer, , B. Kariuki and, K.
The Journal of Physical Chemistry B , 6 , Hammond,, Kevin J. Roberts, and, Elaine D. Smith, , Robert Docherty. The Journal of Physical Chemistry B , 37 , Damodara M. Poojary and, Abraham Clearfield. Accounts of Chemical Research , 30 10 , Kariuki, and, Kenneth D. The Journal of Physical Chemistry B , 44 , Hammond and, Kevin J. Roberts, , Robert Docherty and, Michael Edmondson.
The Journal of Physical Chemistry B , 33 , Steven D.
Brown,, Stephen T. Sum, and, Frederic Despagne, , Barry K. Analytical Chemistry , 68 12 , Benson M. Kariuki,, Dimple M. Zin,, Maryjane Tremayne, and, Kenneth D. Chemistry of Materials , 8 2 , Harris, , Maryjane Tremayne. Chemistry of Materials , 8 11 , Arni Sturluson, Melanie T.
Huynh, Alec R. Wilmer, Yamil J. Chung, Daniel W. Siderius, Cory M. The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation. Molecular Simulation , 45 , Dina R. Erzina, Ilya A. Zamilatskov, Nadezhda M.
Stanetskaya, Vladimir S. Tyurin, Grigory L. Kozhemyakin, Gelii V. Ponomarev, Vladimir V. Chernyshev, Andrew N. European Journal of Organic Chemistry , 7 , Tomiyasu, R. Oishi-Tomiyasu, M. Matsuda, K. A new mathematical approach to finding global solutions of the magnetic structure determination problem.
Scientific Reports , 8 1 DOI: Susan M. Crystals , 8 5 , Journal of Applied Crystallography , 51 2 , Bunz, Yohei Yamamoto.
Many structures obtained in private commercial ventures to crystallize medicinally relevant proteins are not deposited in public crystallographic databases. Therefore, the measurement of the degree of crystalline gives useful data in the characterization of fibers using X-ray diffractometry. Kumar, D. X-ray diffraction has wide and various applications in the chemical, biochemical, physical, material and mineralogical sciences. Ward, L. X-ray Crystallographic Technology. Impurities in the molecules or in the crystallization solutions are often inimical to crystallization.
A fluorescent microporous crystalline dendrimer discriminates vapour molecules. Chemical Communications , 54 20 , Journal of Applied Crystallography , 50 6 , Pharmaceutical cocrystals, salts and polymorphs: Advanced characterization techniques. Advanced Drug Delivery Reviews , , Acemetacin cocrystal structures by powder X-ray diffraction.
IUCrJ , 4 3 , X-ray diffraction data-assisted structure searches. Computer Physics Communications , , Israel Journal of Chemistry , 57 , Tedesco, M. X-ray Powder Diffraction. Miri Zilka, Dmytro V. Dudenko, Colan E. Hughes, P. Andrew Williams, Simone Sturniolo, W. Trent Franks, Chris J. Pickard, Jonathan R. Yates, Kenneth D. Harris, Steven P. Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data.
Physical Chemistry Chemical Physics , 19 38 , Hughes, G. Brown, P. Andrew Williams, Kenneth D. Chemical Science , 8 5 , Dynamic single crystal to polycrystal transformation of a 1D-coordination polymer and its second harmonic generation. Dalton Transactions , 45 4 , Mono-Schiff-base or di-Schiff-base? Synthesis, spectroscopic, X-ray structural and DFT study of a series of Schiff-bases derived from benzil dihydrazone. Journal of Molecular Structure , , Hughes, Kenneth D.
Angewandte Chemie , 13 , Angewandte Chemie International Edition , 54 13 , Kotaro Fujii, Hidehiro Uekusa. Harris, P. Andrew Williams. Martin Etter, Robert E. Alexander N. Volov, Ilya A. Zamilatskov, Vladimir V. Chernyshev, Elena V. Savinkina, Vadim F. Chuvaev, Nadezhda M.
Kurochkina, Aslan Yu. Journal of Coordination Chemistry , 67 19 , Charlotte Martineau.
NMR crystallography: Applications to inorganic materials. Solid State Nuclear Magnetic Resonance , , Powder Diffraction. Thomas Vogt. Solids: Characterization by Powder Diffraction. Synthesis, characterization and in vitro cytotoxic properties of new silver I complexes of two novel Schiff bases derived from thiazole and pyrazine. Polyhedron , 71 , Four new polymorphic forms of suplatast tosilate. International Journal of Pharmaceutics , , Optimizing structure determination from powders of crystalline organic solids with high molecular flexibility: the case of lisinopril dihydrate.
CrystEngComm , 16 3 , Modulating the solubility of sulfacetamide by means of cocrystals. CrystEngComm , 16 26 , EXPO : a kit of tools for phasing crystal structures from powder data. Journal of Applied Crystallography , 46 4 , The hybrid big bang—big crunch method for solving crystal structure from powder diffraction data. Journal of Applied Crystallography , 46 3 , Journal of Applied Crystallography , 46 2 , Mark Ladd, Rex Palmer.
Schmidt, F. Diffraction and Spectroscopy of Porous Solids. John M.
ChemPhysChem , 13 11 , Ahmed F. A time-resolved powder diffraction study of in-situ photodimerization kinetics of 9-methylanthracene using a CCD area detector and parametric Rietveld refinement. Barbara Albert. Front Matter. Stuart L. James, Christopher J. Guy Orpen, Ivan P. Parkin, William C.
Shearouse, Jonathan W. Steed, Daniel C. Mechanochemistry: opportunities for new and cleaner synthesis. Emilie Courvoisier, P. The crystal structure of l-arginine.
Chemical Communications , 48 22 , Tom Vogt. Angewandte Chemie , 27 , Angewandte Chemie International Edition , 50 27 , Kotaro Fujii, Mark T. Young, Kenneth D. Journal of Structural Biology , 3 , Powder Diffraction Crystallography of Molecular Solids. Manza B. Dinnebier, S. Santhana Mariappan, Anatoliy N. Sokolov, Leonard R. A solid-state trimerisation of a diene diacid affords a bicyclobutyl: reactant structure from X-ray powder data and product separation and structure determination viaco-crystallisation.
Metastable polymorphic form of isopropylbenzophenone derivative directly obtained by the solid-state photoreaction investigated by ab initiopowder X-ray diffraction analysis. CrystEngComm , 13 9 , John Meurig Thomas. Crystal engineering: origins, early adventures and some current trends. CrystEngComm , 13 13 , Powder Diffraction , 25 4 , Solid State Phenomena , , Silvina Pagola, Peter W.
PSSP , a computer program for the crystal structure solution of molecular materials from X-ray powder diffraction data. Journal of Applied Crystallography , 43 2 , An approach for eliminating chemically unreasonable structure models with overlapping atoms as implemented within the GEST software. Journal of Applied Crystallography , 43 1 , Selective transformation pathways between crystalline forms of an organic material established from powder X-ray diffraction analysis. Chemical Communications , 46 24 , Solid—liquid interface synthesis of microcrystalline porous coordination networks.
Chemical Communications , 46 35 , Apperley, Stuart L. James, Kenneth D.
Direct structure elucidation by powder X-ray diffraction of a metal—organic framework material prepared by solvent-free grinding. Chemical Communications , 46 40 , Chemistry - A European Journal , 15 47 , Le Bail, L. Cranswick, K. Adil, A. Altomare, M. Avdeev, R. Cerny, C. Cuocci, C. Giacovazzo, I. Halasz, S. Lapidus, J. Louwen, A. Moliterni, L. Palatinus, R. Rizzi, E. Schilder, P. Stephens, K. Stone, J. Powder Diffraction , 24 3 , Arnaldo Rapallo. The Journal of Chemical Physics , 4 , Minakshi Asnani, K. Ab initio structure determination of anhydrous sodium alendronate from laboratory powder X-ray diffraction data.
Journal of Pharmaceutical Sciences , 98 6 , Harris, Mingcan Xu.
Woodley, C. Structure prediction of titania phases: Implementation of Darwinian versus Lamarckian concepts in an Evolutionary Algorithm. Computational Materials Science , 45 1 , Zhongfu Zhou, Kenneth D. Multiple-fragment representations of molecular geometry in direct-space structure solution from powder X-ray diffraction data using genetic algorithms.
Fundamentals and applications of genetic algorithms for structure solution from powder X-ray diffraction data. Materials and Manufacturing Processes , 24 3 , Padgett, Ashraf Saad. Harris, Roy L. Johnston, Benson M. Evolutionary Algorithms in Crystallographic Applications. Counteracting stagnation in genetic algorithm calculations by implementation of a micro genetic algorithm strategy. Physical Chemistry Chemical Physics , 10 48 , David, K.
Structure determination from powder diffraction data. Aspects of validation in the structure determination of organic materials from powder X-ray diffraction data. Cheung, Scott Habershon, Kenneth D. ChemPhysChem , 8 5 , Cheung, Sarah E. David, Kenneth D. Harris, Barbara R. Conway, Peter Timmins. Structural properties of a family of hydrogen-bonded co-crystals formed between gemfibrozil and hydroxy derivatives of t-butylamine, determined directly from powder X-ray diffraction data.
Journal of Solid State Chemistry , 3 , John Meurig Thomas, Robert Raja. Designed open-structure heterogeneous catalysts for the synthesis of fine chemicals and pharmaceuticals. Caroline Mellot-Draznieks. Role of computer simulations in structure prediction and structure determination: from molecular compounds to hybrid frameworks. Journal of Materials Chemistry , 17 41 , Santu Chakraborty, Soumen Ghosh, J. Crystal and molecular structure analysis of 4-o- 4-methoxybenzoyl methyl-N- 2-pyridal -2H-1,2-benzothiazinecarboxamide-1,1-dioxide from laboratory X-ray powder data. Cheung, James A. Platts, Kenneth D.
Harris, Edwin C. Constable, Catherine E. Solid-state structural properties of 2,4,6-trimethoxybenzene derivatives, determined directly from powder X-ray diffraction data in conjunction with other techniques. Journal of Solid State Chemistry , 10 , Angewandte Chemie , 36 , Angewandte Chemie International Edition , 45 36 , Gregory A. Stephenson, Cikui Liang. Structural determination of the stable and meta-stable forms of atomoxetine HCl using single crystal and powder X-ray diffraction methods. Journal of Pharmaceutical Sciences , 95 8 , The structure of alkali halides was not so easily accepted by chemists.
There are no individual molecules, neither in diamond nor in sodium chloride: every carbon atom is linked to four carbon atoms in diamond; in sodium chloride, each chlorine is surrounded by six sodium and each sodium by six chlorine, and this throughout the volume of the crystal.
The crystal is therefore in itself a single molecule. This went strongly against the molecular theory of the chemists. The German chemist P. X-ray diffraction produced a microscope with atomic resolution that does not show the atoms themselves, but their electron distribution. It has opened the way for entirely new developments in solid-state chemistry, solid-state physics, mineralogy, geosciences, materials science, and biocrystallography. It is now used routinely in the development of new drugs.
Bragg were awarded the Nobel Prize in Physics, for their services in the analysis of crystal structure by means of X-rays. More than 20 Nobel Prizes were awarded for work using X-ray or electron diffraction, the latest being the Nobel Prize for Chemistry awarded to R.
Lefkowitz and B. Your email address will not be published. Save my name, email, and website in this browser for the next time I comment. Early Days of X-ray Crystallography. Buy Now. Figure 1. Structure of sodium chloride. After W. Bragg With it, father and son recorded in April the first X-ray spectra, constituted by lines due to the diffraction of the characteristic lines of the anticathode of the X-ray tube by a crystal sodium chloride.
Bragg determined the structure of sodium chloride Figure 1, right.