Article
Chemistry, Multidisciplinary
Martins Balodis, Manuel Cordova, Albert Hofstetter, Graeme M. Day, Lyndon Emsley
Summary: The determination of the three-dimensional atomic-level structure of powdered solids is an important goal in current chemistry. This study successfully determined the crystal structures of ampicillin, piroxicam, cocaine, and two polymorphs of the drug molecule AZD8329 using machine-learned isotropic chemical shifts generated on-the-fly to guide a Monte Carlo-based structure determination process.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Adrianna Slawinska, Malgorzata Tyszka-Czochara, Pawel Serda, Marcin Oszajca, Malgorzata Ruggiero-Mikolajczyk, Katarzyna Pamin, Bogna D. Napruszewska, Ewelina Prochownik, Wieslaw Lasocha
Summary: Two organic-inorganic hybrids based on sodium peroxidomolybdates(VI) and organic acids have been synthesized and characterized. The crystal structure of the compounds is influenced by the type of organic acid used. The compounds exhibit high catalytic activity in a oxidation reaction and show cytotoxicity against tumor cells with metastatic characteristics.
Article
Chemistry, Multidisciplinary
Carina Schlesinger, Arnd Fitterer, Christian Buchsbaum, Stefan Habermehl, Michele R. Chierotti, Carlo Nervi, Martin U. Schmidt
Summary: Four different structural models, which all fit the same X-ray powder pattern, were obtained from unindexed X-ray powder data by a global fit. Despite their differences in lattice parameters, space groups, molecular packing, and hydrogen bond patterns, all models provided good Rietveld fits to the experimental data. Model B is likely to be the correct structure.
Article
Chemistry, Multidisciplinary
Matthew R. Rowles
Summary: The study examines the impact of the quality of X-ray powder diffraction data and the number and type of refinable parameters on quantitative phase analysis using the Rietveld method. Based on the analysis of specimens, recommendations are proposed for minimum standards of data collection and analysis to assist new users in their analyses.
JOURNAL OF APPLIED CRYSTALLOGRAPHY
(2021)
Article
Chemistry, Analytical
Ke Liu, Minchang Wang, Gao Zhang, Zihui Meng
Summary: A novel qNMR method was developed for the simultaneous determination of the component ratio and moisture content in TEGDN/NG composites. The method showed good accuracy compared with other conventional methods and could effectively avoid the danger of explosion and burning in high-energy explosives.
ANALYTICAL METHODS
(2022)
Article
Chemistry, Multidisciplinary
Jonathan J. Denney, Gerard S. Mattei, Marcus H. Mendenhall, James P. Cline, Peter G. Khalifah, Brian H. Toby
Summary: This article presents a new methodology that uses the fundamental parameters approach to describe a laboratory powder diffraction instrument. It allows for the robust determination of peak shapes directly from the physical description of the instrument. This new method can be used for instrument characterization and sample broadening characterization without the need for a standard to determine the instrument profile function.
JOURNAL OF APPLIED CRYSTALLOGRAPHY
(2022)
Article
Biochemistry & Molecular Biology
Wladek Minor, Marcin Cymborowski, Dominika Borek, David R. Cooper, Maksymilian Chruszcz, Zbyszek Otwinowski
Summary: The HKL-3000 system integrates various steps of structure determination and has been proven to be valuable in determining high-quality structures. The optimization of the heuristic approach increases the likelihood of successful structure determination with challenging data.
Article
Green & Sustainable Science & Technology
Hassan E. M. Gomaa, Fatma A. Gomaa, Abdullah A. Alotaibi
Summary: In recent decades, cupric oxide (CuO) catalyst has shown promising results for decomposing organic water contaminants. This study aimed to optimize the parameters of fabricating cupric oxide to meet industrial and commercial application standards. The effects of calcination temperatures and cooling rates on crystallographic properties were studied, revealing the high catalytic activity and potential for enhancing process kinetics.
MATERIALS TODAY SUSTAINABILITY
(2023)
Article
Polymer Science
Karol Pralat, Justyna Ciemnicka, Artur Koper, Michal Marek Szczypinski, Piotr Los, Van Vu Nguyen, Van Su Le, Cezary Rapiejko, Roberto Ercoli, Katarzyna Ewa Buczkowska
Summary: This paper presents the research results on the influence of metallic micromaterial on the thermal conductivity, specific heat, and thermal diffusivity of modified geopolymers. The addition of fireclay can decrease the thermal conductivity of the composites, while the added iron has no significant influence on the thermal conductivity in the samples containing fireclay.
Article
Geochemistry & Geophysics
Louiza Dimowa, Yana Tzvetanova
Summary: The exchange of cadmium ions on clinoptilolite was studied at different temperatures and durations, revealing that the distribution of chromium ions depends on temperature conditions. The efficiency of exchange showed significant differences at different temperatures.
Article
Chemistry, Physical
Seiji Yoshikawa, Ryuhei Sato, Ryosuke Akashi, Synge Todo, Shinji Tsuneyuki
Summary: Crystal structure prediction for a given chemical composition has been a challenge. Recent research has shown that experimental powder x-ray diffraction data can be helpful in crystal structure search, even when they are insufficient on their own. By assimilating XRD data into the simulation using a penalty function, the success rate and noise robustness can be improved.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Vinicius Danilo Nonato Bezzon, Naidel Antonio Moreira dos Santos Caturello, Gustavo Martini Dalpian, Fabio Furlan Ferreira
Summary: In this study, the crystal structure of DOX was determined using a simulated annealing approach based on powder X-ray diffraction data, providing essential structural information for optimizing drug release processes and designing co-crystals or salts with different release properties.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Jonathan B. Lefton, Wenhao Liu, Claire McGuire, Bing Lv, Craig M. Brown, Ryan A. Klein, Tomce Runcevski
Summary: Layered hybrid organic-inorganic compounds of transition metal hydroxides, with interlayer organic ligands, have shown new or enhanced properties. In this study, the effects of dimensionality, Co coordination, and interlayer spacing on the magnetic ground state of brucite-like beta-Co(OH) layered complexes were investigated. A new crystalline material, Co(OH)(sorb), with inorganic layers separated by monotopic, doubly unsaturated sorbate ligands, was synthesized and characterized. The material exhibited canted antiferromagnetic ordering with a Curie temperature of 41.7 K. This study contributes to the understanding of magnetism tuning in layered complexes and the design of new 2D layered hybrid compounds.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Crystallography
Kenneth D. M. Harris
Summary: This article provides an overview of the potential and advantages of using solid-state NMR data to assist and enhance the process of crystal structure determination from powder XRD data, with a focus on organic molecular materials.
Article
Materials Science, Multidisciplinary
Gustavo Henrique M. Gomes, Nelcy D. S. Mohallem
Summary: This study presents insights into the crystal structure of the TT-phase of Nb2O5, revealing a pseudohexagonal unit cell and a tunnel-like structure of 4 angstrom along the b-axis.
Article
Endocrinology & Metabolism
Sylwia Orzechowska, Andrzej Wrobel, Marcin Koziel, Wieslaw Lasocha, Eugeniusz Rokita
JOURNAL OF BONE AND MINERAL METABOLISM
(2018)
Article
Chemistry, Physical
A. Kowalewska, M. Nowacka, M. Wlodarska, B. Zgardzinska, R. Zaleski, M. Oszajca, J. Krajenta, S. Kazmierski
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2017)
Article
Chemistry, Inorganic & Nuclear
Adrianna Slawinska, Pawel Serda, Katarzyna Pamin, Jan Poltowicz, Wieslaw Lasocha
Article
Chemistry, Inorganic & Nuclear
Piotr Zabierowski, Marcin Oszajca, Maciej Hodorowicz, Dariusz Matoga
Article
Chemistry, Physical
Barbara Bozek, Patricia Neves, Wieslaw Lasocha, Anabela A. Valente
APPLIED CATALYSIS A-GENERAL
(2018)
Article
Chemistry, Multidisciplinary
Anabel Gonzalez Guillen, Marcin Oszajca, Katarzyna Luberda-Durnas, Marlena Gryl, Stanislaw Bartkiewicz, Andrzej Miniewicz, Wieslaw Lasocha
CRYSTAL GROWTH & DESIGN
(2018)
Article
Materials Science, Multidisciplinary
K. Luberda-Durnas, P. Sanz-Camacho, A. Gonzalez-Guillen, D. Mucha, E. Bielanska, W. Lasocha
MATERIALS RESEARCH BULLETIN
(2018)
Article
Chemistry, Inorganic & Nuclear
Piotr Konieczny, Robert Pelka, Tadeusz Wasiutynski, Marcin Oszajca, Barbara Sieklucka, Dawid Pinkowicz
DALTON TRANSACTIONS
(2018)
Article
Crystallography
Vitalii V. Shtender, Volodymyr V. Pavlyuk, Grygoriy S. Dmytriv, Wojciech Nitek, Wiestaw Lasocha, Grzegorz Cichowicz, Michal K. Cyranski, Valerie Paul-Boncour, Lhor Yu Zavaliy
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS
(2019)
Article
Chemistry, Applied
Marta Grzesiak-Nowak, Marcin Oszajca, Alicja Rafalska-Lasocha, Piotr Goszczycki, Katarzyna Ostrowska, Wieslaw Lasocha
Article
Chemistry, Physical
Adrianna Slawinska, Malgorzata Tyszka-Czochara, Pawel Serda, Marcin Oszajca, Malgorzata Ruggiero-Mikolajczyk, Katarzyna Pamin, Robert Karcz, Wieslaw Lasocha
Summary: Two new organic-inorganic hybrid compounds containing dicarboxylic pyridine acids have been obtained and characterized. The crystal structures, thermal stability, elemental purity, and catalytic and biological activities of these compounds were investigated. The results showed that the compound structures have significant impacts on their catalytic and biological properties.
Article
Chemistry, Multidisciplinary
Daniel Langford, Mirjana Durovic, Marcin Oszajca, Joanna Kuncewicz, Rudi van Eldik
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2018)
Article
Chemistry, Multidisciplinary
Dariusz Matoga, Kornel Roztocki, Manuel Wilke, Franziska Emmerling, Marcin Oszajca, Magdalena Fitta, Maria Balanda
Article
Chemistry, Physical
Gabriela Grzybek, Sylwia Wojcik, Klaudia Ciura, Joanna Grybos, Paulina Indyka, Marcin Oszajca, Pawel Stelmachowski, Stefan Witkowski, Marek Inger, Marcin Wilk, Andrzej Kotarba, Zbigniew Sojka
APPLIED CATALYSIS B-ENVIRONMENTAL
(2017)
Article
Chemistry, Multidisciplinary
K. Luberda-Durnas, P. Konieczny, R. Pelka, M. Oszajca, A. Gonzalez Guillen, J. Korecki, Z. Ciesielska, W. Lasocha
NEW JOURNAL OF CHEMISTRY
(2018)
Article
Chemistry, Physical
Xinlei Chen, Shiyi Chen, Xuele Lin, Jingxuan Zhou, Xingjun Gao, Yaoqi Zhen, Xiaodan Ma, Shouwen Jin, Linfang Shi, Hui Liu, Daqi Wang
Summary: Nine mixed-ligand Cd2+ complexes with different geometric structures were synthesized and characterized. The complexes exhibit various coordination modes and form both intra- and intermolecular hydrogen bonds.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Rupali Mahajan, Abhishek Sharma, Bhagyashree Patra, Lijo Mani, Parul Grover, Sandeep Kumar, Santosh Kumar Guru, Gananadhamu Samanthula, Amol G. Dikundwar, Amit Asthana
Summary: This research article provides a comprehensive characterization and toxicological assessment of a photoisomeric impurity of the antianemic drug Roxadustat. The impurity has a distinct structure compared to the drug and its formation due to light exposure is a concern. Through various experiments, including single crystal XRD, physicochemical characterization, and in vitro cytotoxicity assays, the researchers confirmed the structure of the impurity, evaluated its conversion with Roxadustat, and assessed its toxicological activity. These findings contribute to the understanding of drug stability, safety, and formulation development.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Laila S. Alqarni, Azzah M. Alghamdi, Nuha Y. Elamin, A. Rajeh
Summary: The solution casting method was used to produce a new type of nanocomposites made of chitosan, gelatin, and co-doped ZnO nanoparticles. The addition of 3.5% co-doped ZnO nanoparticles improved the physicochemical characteristics and antimicrobial effects of the nanocomposites, indicating their significant potential in food packaging and energy storage.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ruchi Gaur
Summary: The structure and intermolecular interactions of a newly synthesized bis-chalcone THXA were studied using experimental and computational methods. The importance of non-covalent interactions such as pi center dot center dot center dot pi, C-H center dot center dot center dot S, and C-H center dot center dot center dot pi was revealed.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Andrii Bazylevich, Leonid Patsenker, Sarit Aviel-Ronen, Gary Gellerman
Summary: Drug combination therapy is commonly used for treating various skin disorders, but its effectiveness is often limited. In this study, researchers synthesized conjugates of anti-pigmenting drugs and hyaluronic acid (HA) to improve treatment efficacy. These HA-drug conjugates exhibited measurable drug release profiles and demonstrated superior depigmentation effects compared to control groups in a swine model.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Xiaodan Ma, Xinlei Chen, Yaoqi Zhen, Xunjie Zheng, Chengzhe Shi, Shouwen Jin, Bin Liu, Bin Chen, Daqi Wang
Summary: Cocrystallization experiments between minoxidil and aryl acids coformers resulted in the successful formation of multi-component samples. The nature of these samples was determined using various techniques and their structural and supramolecular aspects were investigated. The outcomes revealed the importance of nonbonding contacts and different types of interactions in stabilizing and expanding the crystal structures.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Najla A. Alshaye, Magdy A. Ibrahim, Al-Shimaa Badran
Summary: The chemical behavior of 3-substituted-6,8-dimethylchromones towards phenylhydrazine was examined. Different reaction conditions produced various products, and the molecular geometries and reactivity descriptors of the compounds were also investigated. The results suggest that these compounds are suitable for nonlinear optical applications.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Hayette Alliouche, Houria Bouria, Rafik Bensegueni, Mounia Guergouri, Abdelmalek Bouraiou, Ali Belfaitah
Summary: In this paper, a combined experimental and theoretical study was conducted to synthesize and characterize new 2-quinolone-piperidine and -morpholine hybrids. The results from experiments were validated using computational calculations, and the affinity between these compounds and Acetylcholinesterase/Butyrylcholinesterase was estimated through molecular docking.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Wei-Min Chen, Juan-Juan Shao, Yi Zhang, Zhen-Dong Xue, Peng-Lai Liu, Jian-Ling Ni, Li-Zhuang Chen, Qiang Gao, Fang-Ming Wang
Summary: This study synthesized and characterized a novel Mn-based LMOF, and achieved good results in detecting heavy metal Al3+ in water, showing good stability, high selectivity and sensitivity. This provides new insights into the potential applications of Mn-based MOFs in chemical sensing.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Jun-Xia Li, Yi-Jing Lu, Ke-Ying Quan, Li-Bing Wu, Xun Feng, Wei-Zhou Wang
Summary: This study synthesized two cobalt(II) complexes and analyzed their crystal structures using single-crystal X-ray diffraction. The results showed that the crystal structures of these complexes were different, and they exhibited different crystal packing and magnetic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Yang Li, Yan Zhang, Hong Xu, Min Li, Zhen Li, Zi-yu Song, Ji-shi Chen, Yan-Jun Liu, Yong Sun, Zhao Yang
Summary: This study reports the synthesis and solid-state characterization of a new pharmaceutical cocrystal, PRO-BPE, which can enhance the solubility of the highly water-insoluble prodrug probenecid. The PRO-BPE cocrystals were found to have superior water solubility compared to pure PRO. This research provides valuable insights into improving the solubility of poorly soluble drugs.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Lucas G. B. Felicio, Bianca B. M. Vieira, Ivana S. Lula, Renata Diniz, Frank Alexis, Flavio B. Miguz, Frederico B. De Sousa
Summary: A novel spiropyran derivative was synthesized for heavy metals sensing in water. The results demonstrated that the new derivative can serve as a rapid, sensitive, and simple tool for detecting Hg2+ ions in water with high selectivity.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Junqing Meng, Jie Wang, Lijuan Wang, Chunhui Lyu, Haiyan Chen, Yingpei Lyu, Baisheng Nie
Summary: Material modification with low surface energy can achieve lower surface free energy on micro-and nano-rough structures, which is crucial for developing superhydrophobic surfaces. In this study, attapulgite (APT) was modified with alkylamine, alkylammonium salt, and stearic acid, and the interaction between low surface materials and attapulgite was explained. The results showed that the hydrophobicity of APT was significantly modified by the modifiers, and the surface free energy of the composites first decreased and then increased with increasing molecular number of low surface energy monomers.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Karan Goswami, Dipak Das, Parthasarathi Bera, Sounak Roy, Md. Motin Seikh, Prasanta Kumar Sinha, Arup Gayen
Summary: This work presents the development of a simple and highly active heterogeneous Pd catalyst for Suzuki-Miyaura carbon-carbon cross-coupling reaction. The NiPdFe-1 catalyst shows the best activity and stability among the prepared catalysts. It efficiently promotes the coupling reaction between aryl bromide and phenyl boronic acid under mild reaction conditions with high isolated yields.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ekta Pardhi, Devendra Singh Tomar, Rahul Khemchandani, Gananadhamu Samanthula, Pankaj Kumar Singh, Neelesh Kumar Mehra
Summary: The main aim of this study was to prepare a drug-drug coamorphous system to improve the physiochemical properties, solubility and stability of Apremilast and Indomethacin. Various solid-state characterization techniques were used to characterize the prepared system. Molecular level interactions were studied using molecular modeling and ATR-FTIR and 1H NMR. Solubility and dissolution studies showed the benefits of the coamorphous system. The system was found to be stable for a period of five months. Permeation study also demonstrated improved flux for both drugs compared to their crystalline forms. The coamorphous system showed anti-psoriatic and anti-melanogenic activity based on molecular docking results. Overall, the developed CAM-based supersaturated system exhibited improved physicochemical properties and physical stability.
JOURNAL OF MOLECULAR STRUCTURE
(2024)