Article
Polymer Science
Xiang Shi, Pierre-Antoine Albouy, Pascale Launois
Summary: This study presents a different view that the evolution of X-ray patterns reflects changes in crystalline texture rather than polymorphism. This enables a quantitative description of X-ray fiber patterns but also highlights some fundamental structural issues.
Article
Energy & Fuels
Alaa Aldowiesh, Panagiotis Mangelis, Paz Vaqueiro, Anthony Powell
Summary: This study investigates the impact of replacing the closed-shell ion Zn2+ with the magnetically active Fe2+ cation in copper-based p-type chalcogenide semiconductors. The results show that excess copper ions lead to the formation of holes and improve the electrical resistivity and thermoelectric performance of the iron-containing materials. Compared to zinc-containing materials, the iron-containing materials exhibit lower electrical resistivity and higher figures-of-merit.
JOURNAL OF PHYSICS-ENERGY
(2022)
Article
Multidisciplinary Sciences
Dominique Laniel, Florian Trybel, Bjoern Winkler, Florian Knoop, Timofey Fedotenko, Saiana Khandarkhaeva, Alena Aslandukova, Thomas Meier, Stella Chariton, Konstantin Glazyrin, Victor Milman, Vitali Prakapenka, Igor A. Abrikosov, Leonid Dubrovinsky, Natalia Dubrovinskaia
Summary: This study presents the chemical and structural diversity of lanthanum hydrides synthesized under high pressure, providing clues for the search of other hydrides and high-temperature superconductors. However, assessing potentially superconducting phases and the nature of electronic transitions remains a challenge.
NATURE COMMUNICATIONS
(2022)
Article
Multidisciplinary Sciences
Marina Abe, Ryo Suzuki, Keiichi Hirano, Haruhiko Koizumi, Kenichi Kojimaa, Masaru Tachibana
Summary: The growth of high-quality protein crystals is essential for protein structure analysis. Twisting is identified as one of the main residual defects in high-quality crystals, determining their perfection. The handedness of twisting may be attributed to the interaction of chiral protein molecules with asymmetric units in crystal forms. This study provides insights into the growth mechanism and control of high-quality crystals.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Chemistry, Multidisciplinary
Evgeniy Chistyakov, Pavel Yudaev, Yulia Nelyubina
Summary: The synthesized compound was characterized using NMR spectroscopy and mass spectrometry, and the crystal structure was determined by X-ray diffraction study.
Article
Biotechnology & Applied Microbiology
Quanlin Li, Zhongyi Duan, Congjiao Sun, Jiangxia Zheng, Guiyun Xu, Ning Yang
Summary: The genetic architecture underlying the crystal ultrastructure of eggshell quality has been investigated, showing a significant correlation between eggshell quality and total integral intensity and degree of crystal orientation. Key genes regulating total integral intensity are located in the GGA1 region and involved in regulating cytosolic calcium ion concentration.
Article
Chemistry, Physical
Patric Berger, Clemens Schmetterer, Herta Effenberger, Hans Flandorfer
Summary: This study presents the first reported isothermal sections of the Sb-Sn-Ti system at different temperatures, identifying two new ternary phases and determining their crystal structures using X-ray diffraction.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Multidisciplinary Sciences
Tanjin He, Haoyan Huo, Christopher J. Bartel, Zheren Wang, Kevin Cruse, Gerbrand Ceder
Summary: By text-mining 29,900 solid-state synthesis recipes from the scientific literature, we established a knowledge base that enables the recommendation of precursor materials for the synthesis of a novel target material. Our data-driven approach learns the chemical similarity of materials and mimics human synthesis design, achieving a success rate of at least 82% when proposing precursor sets for unseen test target materials.
Article
Medicine, Research & Experimental
Hironori Suzuki, Masahito Matsushima, Masataka Ito, Shuji Noguchi
Summary: Sulfur K-edge X-ray absorption near-edge spectroscopy (XANES) can be used to distinguish crystal polymorphs of active pharmaceutical ingredients (APIs) containing sulfur atoms. The shape of XANES spectra is influenced by the C-S-C bond angle of molecules and intermolecular hydrogen bonds and S-S interaction, while the peak energy values can vary with hydrogen bonds and S-S interaction. Linear combination fitting of XANES spectra can quantify the ratio of crystal forms in mixed powders, demonstrating the utility of XANES measurements for evaluating crystal polymorphism in pharmaceutical formulations containing sulfur atoms.
MOLECULAR PHARMACEUTICS
(2022)
Article
Chemistry, Physical
N. E. Volkova, M. Bazueva, D. T. Aisarinova, A. D. Alkhamova, L. Ya Gavrilova, V. A. Cherepanov, A. Maignan
Summary: The study investigated 96 samples in the Ba1-xPrxFe1-yCoyO3-delta system, establishing the compositional boundaries of stability for three types of crystal structure. The cubic and orthorhombic perovskites' unit cell parameters were refined, and the oxygen content was found to increase with Pr and Fe contents. A pseudo-phase diagram outlining the stability ranges for all three types of complex oxides was generated.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Multidisciplinary
Masaaki Geshi, Hiroki Funashima, Gayan Prasad Hettiarachchi
Summary: Among the pnictogens, there are structural transitions in the high-pressure phases of P, while As and Sb do not exhibit such transitions. The stability of the bcc structure in As and Sb is attributed to the occupied d orbitals, while the lack of such orbitals in P results in the instability of its bcc structure.
Article
Chemistry, Multidisciplinary
Iurii Dovgaliuk, Irena Senkovska, Xiao Li, Vadim Dyadkin, Yaroslav Filinchuk, Dmitry Chernyshov
Summary: Using in situ powder X-ray diffraction, this study evaluated the intracrystalline diffusion scenarios of Ar, Kr, and Xe adsorption by nanoporous gamma-Mg(BH4)(2). Different noble gas molecules exhibit varying diffusion pathways within the crystal structure, influenced by their kinetic diameter and temperature. The results indicate that smaller Ar atoms diffuse equally through both intra- and interchannel apertures, while medium sized Kr molecules show contributions from two parallel transport mechanisms and larger Xe atoms primarily diffuse along 1D channels with the highest barrier.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Galina M. Kuz'micheva, Liudmila I. Ivleva, Irina A. Kaurova, Evgeny Khramov, Victor B. Rybakov, Maksim E. Doroshenko
Summary: Pure and Tm3+-doped Ca-3(VO4)(2) crystals were grown by the Czochralski method, with X-ray diffraction analysis revealing the crystal compositions and the locations of Tm3+ ions. Spectral analysis showed octahedral coordination for Tm3+ ions and tetrahedral coordination for V5+ ions. The spectral-luminescent properties of CVO:1.0 wt%Tm crystal are consistent with structural results obtained.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Xiuyu Wang, Zhinan Qi, Tao Tao, Binxin Leng, Wen Xu, Jiajun Ma, Mingming Wang
Summary: Pure Sn(MoO4)(2) nano-sized particles and Ni-doped samples were synthesized by co-precipitation method, showing high ethanol sensitivity after thermal treatment. Ni doping can further improve the ethanol sensitivity, possibly due to the crystalline structure and the role of Ni.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Multidisciplinary
Toshifumi Yui, Takuya Uto, Kozo Ogawa
Summary: The molecular and packing structure of a chitosan-ZnCl2 complex was determined using X-ray diffraction and linked-atom least-squares. The study involved analyzing the arrangement of D-glucosamine residues in chitosan chains, the packing positions of ZnCl2 molecules, and the intermolecular hydrogen bonding patterns within the complex.
Article
Chemistry, Multidisciplinary
Joachim Breternitz, Susan Schorr
Summary: This paper presents the symmetry relationships between different structural types specific to nitrides and oxide nitrides, updating prior research on the matter. It also provides a rationalization, based on crystallographic principles, for the non-existence of compounds crystallizing in the highest subgroup of the wurtzite type, Pmc2(1), fulfilling Pauling's rules.
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2021)
Article
Chemistry, Inorganic & Nuclear
Joachim Breternitz, Daniel Fritsch, Alexandra Franz, Susan Schorr
Summary: The thermodynamically stable phase of Zn2GeO4 was determined to contain tetrahedrally coordinated cations through a combination of experimental and computational methods. The study revealed that under the preparation conditions applied, cation permutation is unlikely to occur in the samples.
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
(2021)
Article
Chemistry, Medicinal
Vladimir O. Gelmboldt, Irina Lytvynchuk, Ivan O. Shyshkin, Larysa N. Khromagina, Marina S. Fonari, Victor Ch Kravtsov
Summary: The interaction between 2-, 3-, and 4-carboxyethylpyridines and fluorosilicic acid results in the formation of corresponding hexafluorosilicates. These compounds were characterized by various analytical techniques, and compound II shows the best anticaries activity.
ARCHIV DER PHARMAZIE
(2022)
Article
Chemistry, Inorganic & Nuclear
Vasile Lozovan, Victor Ch. Kravtsov, Natalia Costriucova, Anatolii Siminel, Olga Kulikova, Marina S. Fonari
Summary: Cd(II) and Zn(II) coordination polymers based on a dicarboxylic azine chromophore were successfully synthesized and studied using spectroscopic and X-ray diffraction methods. The organic chromophore showed dual emission in the high and low energy regions of the spectrum. The emission properties of the coordination polymers could be tuned and showed excellent sensing of solvated dmso.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Physics, Multidisciplinary
Erkki Lahderanta, Elena Hajdeu-Chicarosh, Victor Kravtsov, Mikhail A. Shakhov, Vladimir N. Stamov, Ivan Bodnar, Ernest Arushanov, Konstantin G. Lisunov
Summary: This study investigates the resistivity and magnetoresistance in Cu2Zn1-x Cd x SnS4 single crystals and determines important electronic parameters for different alloy compositions. The findings provide significant insights into the electronic properties and conduction mechanisms of this material.
NEW JOURNAL OF PHYSICS
(2022)
Editorial Material
Energy & Fuels
Susan Schorr
SOLAR ENERGY MATERIALS AND SOLAR CELLS
(2023)
Article
Energy & Fuels
Santhanu Panikar Ramanandan, Andrea Giunto, Elias Z. Stutz, Benoit Reynier, Ileane Tiphaine Francoise Marie Lefevre, Marin Rusu, Susan Schorr, Thomas Unold, Anna Morral, Jose A. Marquez, Mirjana Dimitrievska
Summary: This work explores the synthesis of BaZrS3 from Ba-Zr-O oxide precursor films sulfurized at temperatures ranging from 700 degrees C to 1000 degrees C. The diffusion of sulfur species in the film is identified as the rate-limiting step of this reaction. The processing temperature plays a significant role in determining the conversion from oxide to sulfide phase. BaZrS3 demonstrates a unique ability to accommodate non-stoichiometric compositions, unlike other chalcogenides.
JOURNAL OF PHYSICS-ENERGY
(2023)
Article
Chemistry, Physical
Konrad Ritter, Galina Gurieva, Stefanie Eckner, Rene Schwiddessen, Francesco d'Acapito, Edmund Welter, Susan Schorr, Claudia S. Schnohr
Summary: This study investigates the local atomic structure of off-stoichiometric kesterite materials and analyzes the influence of off-stoichiometry on bond stretching force constants, average bond lengths, and variances. The findings provide insight into the possible local configurations and their impact on the electronic properties and application of kesterites in solar cells.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Vasilii Graur, Anastasia Mardari, Pavlina Bourosh, Victor Kravtsov, Irina Usataia, Ianina Ulchina, Olga Garbuz, Aurelian Gulea
Summary: 2-Hydroxybenzaldehyde 4,S-diallylisothiosemicarbazone (HL) was synthesized and characterized. Six stable complexes were obtained by interaction of HL with metal salts. The synthesized complexes showed higher antioxidant activity than trolox. Complex 4 exhibited the highest activity. The introduction of heterocyclic amine or S-allyl group affected the activity of the synthesized substances.
ACTA CHIMICA SLOVENICA
(2023)
Article
Chemistry, Multidisciplinary
Mariana Darii, Annabel Mikosch, Jan van Leusen, Victor Ch Kravtsov, Elena G. Dvornina, Steliana T. Clapco, Alexandra Ciloci, Paul Koegerler, Svetlana G. Baca
Summary: This study reveals the surprising coordination characteristics of the polypyridyl ligand with Fe and Mn precursors. Single-crystal X-ray diffraction analysis confirms the coordination mode of the ligand. The magnetic properties of Fe-tpt and Mn-tpt compounds show dominant antiferromagnetic coupling. Furthermore, the Mn-tpt complexes exhibit efficient catalytic properties in the production of enzymes by microorganisms.
Article
Chemistry, Physical
Joachim Breternitz, Susan Schorr
Summary: Zinc-containing ternary nitrides have great potential as light-absorbing materials, and the incorporation of oxygen affects their crystal structure and optical band gaps. This study explores the origins of structural changes and investigates the electronic structure and bonding.
FARADAY DISCUSSIONS
(2022)
Article
Chemistry, Multidisciplinary
Mariana Darii, Ecaterina S. Beleaev, Victor Ch. Kravtsov, Paulina Bourosh, Yurii Chumakov, Jurg Hauser, Silvio Decurtins, Shi-Xia Liu, Olga Sultanova, Svetlana G. Baca
Summary: A series of multicomponent compounds containing [Co(NH3)(6)](3+) cations and various organic donors have been synthesized and crystallized. The [Co(NH3)(6)](3+) cation serves as a building block for the formation of multi-component compounds with extended charge-supported networks and various interactions. Compound 1, consisting of hexaammine cobalt(III) chloride and 1,10-phenanthroline, showed the highest inhibitory potential against bacterial cancer in plants.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Zhenyu Wang, Daniel Fritsch, Stefan Berendts, Martin Lerch, Joachim Breternitz, Susan Schorr
Summary: The study systematically investigates the reaction of Zn2GeO4 with NH3 to form zinc germanium oxide nitrides, revealing Zn and O extrusion dominating the reaction mechanism in later stages. This provides insight into studying structure-property relationships in this emerging class of materials.
Article
Chemistry, Multidisciplinary
Elena Melnic, Victor Ch. Kravtsov, Elena Lucenti, Elena Cariati, Alessandra Forni, Nikita Siminel, Marina S. Fonari
Summary: Eight Cu(ii) coordination compounds with cyclic triimidazole ligands and its derivatives were reported. These compounds consist of neutral Cu(ii) discrete complexes or coordination polymers comprising luminophore triimidazole molecules and charge-compensated anions. The aggregation-induced emission demonstrated by pure luminophores was nearly quenched in the reported Cu(ii) coordination compounds in the solid state.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Energy & Fuels
Daniel Fritsch, Susan Schorr
Summary: Recent advances in exchange and correlation functionals in density functional theory calculations, together with powerful computing facilities, have made predictive computational materials science a reality. Climbing Jacob's ladder by using more accurate functionals improves result quality but also requires higher computational demands, particularly important for materials with incorrectly described electronic ground state properties.
JOURNAL OF PHYSICS-ENERGY
(2021)
