Article
Chemistry, Inorganic & Nuclear
Ian E. Grey
Summary: The analysis of data from publications describing new minerals in the periods 2001-2005 and 2016-2020 shows the significant contributions of diffraction methods to new mineral characterizations. The use of modern diffractometers has increased, allowing for high-quality data collection on small crystals, which was once only possible at synchrotrons.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Christopher J. H. Smalley, Harriet E. Hoskyns, Colan E. Hughes, Duncan N. Johnstone, Tom Willhammar, Mark T. Young, Christopher J. Pickard, Andrew J. Logsdail, Paul A. Midgley, Kenneth D. M. Harris
Summary: In this study, the crystal structure of a new polymorph of l-tyrosine (denoted the beta polymorph) prepared by vacuum sublimation was reported. The combined analysis of 3D electron diffraction data and powder X-ray diffraction data was used for structure determination and refinement. DFT-D calculations and crystal structure prediction calculations were performed to validate the results and explore other possible crystalline polymorphs.
Article
Multidisciplinary Sciences
Edgar F. Rauch, Patrick Harrison, Xuyang Zhou, Michael Herbig, Wolfgang Ludwig, Muriel Veron
Summary: ACOM/TEM is an automated electron diffraction pattern indexing tool that can determine the structure, phase, and crystallographic orientation of materials. The software package has evolved over the years, with additional functions developed to distinguish multiple phases, including amorphous phases. Strategies have been developed to overcome limitations of transmission electron diffraction patterns.
Article
Chemistry, Inorganic & Nuclear
Ercin C. Duran, Alexander S. Eggeman
Summary: A novel ordered phase in La-doped SrTiO3 with TiO5 square pyramid layers was determined, which may affect lattice thermal conductivity and improve thermoelectric properties.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Review
Biochemistry & Molecular Biology
Yu Ogawa, Yoshiharu Nishiyama, Jean-Luc Putaux
Summary: Polysaccharides are abundant biopolymers with significant importance in biological systems and material development. However, conventional crystallography methods are not suitable for polysaccharide crystals due to their small size. Different crystallographic methods, such as small-probe single crystal diffraction, high-resolution fiber diffraction, and powder diffraction combined with molecular modeling, have provided new insights into the atomic-resolution structure of polysaccharide crystals. Challenges still exist in analyzing disorder and defects using low-resolution diffraction data and further integrating molecular modeling methods.
CURRENT OPINION IN CHEMICAL BIOLOGY
(2022)
Article
Chemistry, Physical
Cody Kunka, Apaar Shanker, Elton Y. Chen, Surya R. Kalidindi, Remi Dingreville
Summary: Traditional diffraction techniques are limited by the difficulty of decoding desired material information, but using machine learning and feature identification can more comprehensively and accurately predict structural information.
NPJ COMPUTATIONAL MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Petr Brazda, Mariana Klementova, Yasar Krysiak, Lukas Palatinus
Summary: The determination of lattice parameters in 3D electron diffraction data is complicated by various distortions, with the optical elements of the microscope being the most significant problem. In addition to the known distortions, such as barrel-pincushion, spiral, and elliptical distortions, a new distortion called parabolic distortion is observed in the data. The distortions, except for the elliptical distortion, can be determined from a single 3D ED data set. The accuracy of lattice parameter ratios is about 0.1%, and the accuracy of angles is better than 0.03 degrees.
Article
Materials Science, Multidisciplinary
E. Gutierrez, E. Salazar, A. Salinas, R. Deaquino, A. Ponce, M. Yacaman, D. Alducin, E. Ortega, A. Bedolla, B. Fernandez, R. Martinez, C. Garay
Summary: This paper investigates the influence of graphite and milling time on the texture, microstructure, and mechanical properties of AA7075-graphite composites produced through mechanical alloying and hot extrusion. Various characterization techniques were used, including electron microscopy, X-ray diffraction, and electron diffraction, and mechanical properties were evaluated through tensile tests. The results show that the particle and crystallite size of the milled powders affect the grain size of the extruded samples. The presence of deformation texture components in recrystallized samples is explained by the oriented nucleation mechanism. Hardness, yield strength, and ultimate tensile strength increase with graphite content and milling time, while elongation to fracture decreases. The size of recrystallized grains decreases with increasing milling time and graphite content. The investigated composites are enhanced by grain refinement, dispersion of certain compounds, and the development of a random texture.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Microscopy
Gregory Nordahl, Lewys Jones, Emil Frang Christiansen, Kasper Aas Hunnestad, Magnus Nord
Summary: Precession electron diffraction has become a powerful technique for various applications, and a new methodology of precession path segmentation is presented to increase the resolution in reconstructed virtual images. By utilizing fast pixelated electron detectors, the probe wandering caused by precessing the beam can be corrected in post-acquisition processing, resulting in an apparent increase in image resolution and a potential reduction in instrument misalignment-related probe wandering.
Article
Chemistry, Physical
Yury G. Kolyagin, Alexander V. Yakimov, Dmitry S. Zasukhin, Irina I. Ivanova
Summary: In this study, an advanced approach based on pure shift solid-state Si-29 NMR spectroscopy was proposed for the structural investigation of zeolitic materials with polymorphs. The results showed that this approach could accurately determine the polymorph composition and overcome the interference of stacking disorder and polymorphism. The study also discovered the differences in polymorph composition under different synthesis routes.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Yury G. Kolyagin, Alexander Yakimov, Dmitry S. Zasukhin, Irina I. Ivanova
Summary: Stacking disorder and polymorphism in zeolite and zeolite-like materials pose challenges for their structural characterization. This work presents an advanced approach using pure shift solid-state 29Si nuclear magnetic resonance (NMR) spectroscopy to investigate the structure of zeolitic materials with intergrown polymorphs. The findings demonstrate that pure shift solid-state Si-29 NMR is a superior tool for elucidating polymorphism in zeolites.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Review
Chemistry, Inorganic & Nuclear
Zhehao Huang, Erik Svensson Grape, Jian Li, A. Ken Inge, Xiaodong Zou
Summary: Metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) are important classes of porous materials, whose structure determination is crucial for their applications. Three-dimensional electron diffraction (3DED) methods have advanced significantly for structure elucidation of nano- and submicro-sized crystals.
COORDINATION CHEMISTRY REVIEWS
(2021)
Article
Chemistry, Multidisciplinary
Durga Prasad Karothu, Zainab Alhaddad, Christian R. Goeb, Christian J. Schuermann, Robert Buecker, Pance Naumov
Summary: In this study, the crystal structure of Levocetirizine dihydrochloride was determined directly from crystalline powders extracted from commercially available tablets using 3D electron diffraction (3D ED)/MicroED technique. The results highlight the immense potential of 3D ED/MicroED for structure elucidation of components of microcrystalline mixtures, eliminating the need for growing large-size single crystals and using complementary analytical techniques, which is important for identification and primary structural characterization.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Review
Chemistry, Multidisciplinary
Ha L. Nguyen
Summary: Reticular chemistry of covalent organic frameworks (COFs) focuses on linking discrete organic building units into extended structures through strong covalent bonds. Over the past decade, there has been rapid development in COF chemistry in terms of structural diversity and applications. Understanding the concept of reticular chemistry is essential for researching COFs and correlating their geometric structures and practical applications.
Article
Materials Science, Multidisciplinary
Jiwon Jeong, Woo-Sung Jang, Kwang Hun Kim, Aleksander Kostka, Gilho Gu, Young-Min Kim, Sang Ho Oh
Summary: This study evaluates two advanced, automated crystal orientation mapping techniques suitable for nanocrystalline materials. The comparison shows that TEM-PED is more reliable for characterizing grains oriented along low-index zone axes, while SEM-TKD is better at detecting small misorientation between grains, providing better quantification and statistical analysis of grain orientation. Both techniques are complementary tools for nanocrystalline materials and can be selected based on analysis requirements, as they have competitive performance in terms of angular resolution and texture quantification.
MICROSCOPY AND MICROANALYSIS
(2021)
Article
Chemistry, Multidisciplinary
Maria Cristina Burla, Benedetta Carrozzini, Giovanni Luca Cascarano, Carmelo Giacovazzo, Giampiero Polidori
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2017)
Article
Chemistry, Multidisciplinary
Maria Cristina Burla, Benedetta Carrozzini, Giovanni Luca Cascarano, Carmelo Giacovazzo, Giampiero Polidori
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2017)
Article
Biophysics
Francesca Italiano, Angela Agostiano, Benny Danilo Belviso, Rocco Caliandro, Benedetta Carrozzini, Roberto Comparelli, Maria Teresa Melillo, Ernesto Mesto, Gioacchino Tempesta, Massimo Trotta
COLLOIDS AND SURFACES B-BIOINTERFACES
(2018)
Article
Chemistry, Multidisciplinary
Maria Cristina Burla, Benedetta Carrozzini, Giovanni Luca Cascarano, Carmelo Giacovazzo, Giampiero Polidori
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2018)
Article
Crystallography
Carmelo Giacovazzo, Benedetta Carrozzini, Giovanni Luca Cascarano
Article
Crystallography
Benedetta Carrozzini, Benny Danilo Belviso, Claudio Bruno, Maria Maddalena Cavalluzzi, Angelo Lovece, Giovanni Lentini, Rocco Caliandro
JOURNAL OF CHEMICAL CRYSTALLOGRAPHY
(2019)
Article
Biochemical Research Methods
Maria Cristina Burla, Benedetta Carrozzini, Giovanni Luca Cascarano, Giampiero Polidori, Carmelo Giacovazzo
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY
(2018)
Article
Biochemistry & Molecular Biology
Yunpeng Shen, Damiaan E. H. F. Mevius, Rocco Caliandro, Benedetta Carrozzini, Yeonjeong Roh, Jihyeon Kim, Sunghwan Kim, Sung Chul Ha, Masayo Morishita, Eric di Luccio
Article
Biochemical Research Methods
Maria Cristina Burla, Benedetta Carrozzini, Giovanni Luca Cascarano, Carmelo Giacovazzo, Giampiero Polidori
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY
(2020)
Article
Crystallography
Maria Cristina Burla, Benedetta Carrozzini, Giovanni Luca Cascarano, Carmelo Giacovazzo, Giampiero Polidori
Article
Crystallography
Maria Cristina Burla, Benedetta Carrozzini, Giovanni Luca Cascarano, Carmelo Giacovazzo, Giampiero Polidori
Article
Chemistry, Multidisciplinary
Benny Danilo Belviso, Filippo Maria Perna, Benedetta Carrozzini, Massimo Trotta, Vito Capriati, Rocco Caliandro
Summary: The study revealed that the volume ratio between DES and the corresponding solution is a key parameter for protein crystallization, DES can prolong the dissolution time of protein crystals and modulate the ordered solvent, leading to a significant change in protein solubility.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2021)
Article
Chemistry, Analytical
Isabella Bolognino, Antonio Carrieri, Rosa Purgatorio, Marco Catto, Rocco Caliandro, Benedetta Carrozzini, Benny Danilo Belviso, Maria Majellaro, Eddy Sotelo, Saverio Cellamare, Cosimo Damiano Altomare
Summary: The HPLC separation of 15 DHP carbonyl esters on Chirobiotic(TM) TAG, a chiral stationary phase, resulted in successful enantiomeric separation and high enantioselectivity for some compounds, particularly the racemic tetrazole-fused DHP ester derivatives. The competition experiment suggested that H-bonding interactions are critical for enantioselective recognition of 4-aryl DHPs by TAG, supported by molecular docking and dynamics calculations.
Article
Biochemistry & Molecular Biology
Benny Danilo Belviso, Giuseppe Felice Mangiatordi, Domenico Alberga, Vincenzo Mangini, Benedetta Carrozzini, Rocco Caliandro
Summary: The structure of rituximab, the first monoclonal antibody developed to target CD20 protein, has been investigated using small-angle X-ray scattering (SAXS), which revealed an asymmetric average conformation in solution. The flexibility of the antibody was found to depend on the relative orientations of its domains, with one of the Fab arms playing a major role. The structural characterization of rituximab can aid in the design of next-generation anti-CD20 antibodies and the optimization of its production.
FRONTIERS IN MOLECULAR BIOSCIENCES
(2022)
Article
Biochemistry & Molecular Biology
Benedetta Carrozzini, Giovanni Luca Cascarano, Carmelo Giacovazzo
Summary: This article introduces a new molecular replacement program, REMO22, which is effective in model searching for proteins and nucleic acids by utilizing various types of prior information. The program has been validated through several test cases and is primarily developed as an automated tool for determining crystal structures of macromolecules. Experimental tests comparing REMO22 with leading MR programs indicate that REMO22, along with its pipeline REMO22 + SYNERGY + CAB, presents a viable alternative to currently used phasing tools.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Microscopy
C. Gao, C. Hofer, T. J. Pennycook
Summary: Ptychography provides high dose efficiency images that can reveal light elements next to heavy atoms. However, contrast reversals can occur when the projected potential becomes strong. Recent research has shown that these reversals can be counteracted by adapting the focus. This study explains why the best contrast is often found with the probe focused to the middle of the sample and highlights the importance of convergence angle in thin samples to remove contrast reversals.
Article
Microscopy
J. Lindner, U. Ross, T. Meyer, V. Boureau, M. Seibt, Ch. Jooss
Summary: Phase-shifting electron holography is an excellent method with high phase sensitivity to reveal electron wave phase information. An advanced drift correction scheme is proposed in this study, which exploits the interface of the TEM specimen and the vacuum area in the hologram. This method allows for obtaining reliable phase information.
Article
Microscopy
Ali Jaberi, Nicolas Brodusch, Jun Song, Raynald Gauvin
Summary: This study investigates knock-on damage in lithium-ion batteries (LIBs) by computing threshold displacement energies (TDEs) and performing Monte Carlo simulation. The results indicate that Li is most sensitive to knock-on damage at moderate electron energies, and TDE is the principal parameter for assessing Li sensitivity to knock-on damage across similar structures.
Article
Microscopy
Alexander Schroeder, Christopher Rathje, Leon van Velzen, Maurits Kelder, Sascha Schaefer
Summary: This study utilizes novel event-based electron detector platforms to extend the temporal resolution of electron microscopy. By training a neural network to predict electron arrival time, the researchers were able to improve the timing accuracy and achieve a promising solution for enhancing electron timing precision in various electron microscopy applications.
Article
Microscopy
Avi Auslender, Nivedita Pandey, Amit Kohn, Oswaldo Dieguez
Summary: This article describes a faster implementation based on DFT for computing the mean inner potential of crystals, providing quantum-mechanical calculations beyond the independent-atom approximation. The study also reveals the dependence of the mean inner potential on sample boundary conditions, mass density, and magnetic susceptibility, highlighting its correlation with various material properties.
Article
Microscopy
Zhidong Yang, Dawei Zang, Hongjia Li, Zhao Zhang, Fa Zhang, Renmin Han
Summary: In this work, we propose a self-supervised deep learning model for cryo-ET volumetric image denoising based on noise modeling and sparsity guidance. Experimental results demonstrate that our method can achieve reliable denoising by training on single noisy volume and outperform existing methods.
Article
Microscopy
J. Kuttruff, J. Holder, Y. Meng, P. Baum
Summary: In this study, a robust clustering algorithm is proposed that can find clusters in a continuous stream of raw data in real time. This algorithm converts pixel hits measured by hybrid pixel detectors to real single-electron events. By continuously comparing with previous hits, the algorithm efficiently identifies the merging of new and old events.
Article
Microscopy
D. G. Senturk, C. P. Yu, A. De Backer, S. Van Aert
Summary: This article presents a statistics-based method for accurately counting the number of atoms in nanostructures, especially for images acquired with low electron doses and multiple element structures.
Article
Microscopy
Mauricio J. Prieto, Lucas de Souza Caldas, Liviu C. Tanase, Thomas Schmidt, Oscar Rodriguez de la Fuente
Summary: This study presents a synchrotron-based investigation of the synthesis process of a magnetite/hematite bilayer. Ion bombardment gradually transforms hematite into magnetite, and the growth of magnetite leads to the formation of stable boundaries. These findings are significant for understanding novel oxide heterostructures.
Article
Microscopy
Emre Yoruk, Holger Klein, Stephanie Kodjikian
Summary: Beam sensitive nanomaterials pose challenges for crystallographic structure determination. A dose symmetric electron diffraction tomography (DS-EDT) method is developed to reduce beam damage and obtain complete data sets by merging individual datasets from multiple crystals.
Article
Microscopy
A. Pofelski, Y. Zhu, G. A. Botton
Summary: The precision and sensitivity of the GPA method for strain characterization is a widely discussed topic. This study introduces the concept of phase noise and analyzes the parameter of sampling to improve the precision of GPA. Experimental and theoretical results demonstrate that using a larger pixel spacing in STEM can enhance the precision and sensitivity of the GPA method.
Article
Microscopy
Sangjun Kang, Di Wang, Christian Kuebel, Xiaoke Mu
Summary: Transmission electron microscopy is a valuable tool for assessing strain fields within materials. However, using thin specimens in TEM analysis can affect atomic configuration and deformation structure.
