Article
Chemistry, Applied
Patricia A. A. M. Vaz, Joao Rocha, Artur M. S. Silva, Samuel Guieu
Summary: Complexes of difluoroborates based on 2'-hydroxyphenones have been synthesized, showing fluorescence emission in the visible region in both solution and solid state. Interestingly, these new dyes have higher quantum yields in the solid state than in solution, with the enhanced emission rationalized by the crystal structure of the dyes.
Article
Biochemistry & Molecular Biology
Vincenzo Mirco Abbinante, Massimo Zampieri, Giuseppe Barreca, Norberto Masciocchi
Summary: Eltrombopag is a drug used to treat thrombocytopenia, marketed worldwide in the form of its bis-olamine salt. Studying the stability fields of different crystal phases and their interconversion processes can lead to new and unexpected crystalline polymorphs or solvates.
Review
Chemistry, Analytical
Fanyong Yan, Chunhui Yi, Jingru Sun, Yueyan Zang, Yao Wang, Ming Xu, Jinxia Xu
Summary: Traditional CDs suffer from aggregation-induced quenching, limiting the preparation and luminescence performance of SCDs. Current research aims to address this issue. SCDs have broad application prospects in luminescent devices, anti-counterfeiting, and detection fields.
Article
Chemistry, Physical
Jun-Ray Macairan, Tayline de Medeiros, Michela Gazzetto, Francisco Yarur Villanueva, Andrea Cannizzo, Rafik Naccache
Summary: The origins and underlying mechanisms of dual fluorescent carbon dots have been debated, with research showing distinct emissive carbon-core and molecular states responsible for their blue and red optical signatures. Further analysis using electrochemical and femtosecond transient absorption spectroscopy provide insight into the fluorescence mechanism of these dual fluorescent dots.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Biochemistry & Molecular Biology
Sandro Dattilo, Fabiola Spitaleri, Danilo Aleo, Maria Grazia Saita, Angela Patti
Summary: This study investigated the use of molecular iodine complexes with 2-hydroxypropyl alpha-, beta- and gamma-cyclodextrins as water-soluble iodophors. The complexes were prepared in a solid state using different methods and evaluated for their iodine content and stability. The results showed that the complexes with 2-hydroxypropyl-alpha-cyclodextrin were the most stable and effective as bactericides against S. epidermidis.
Article
Chemistry, Physical
Qi-Wen Chen, Ze-Qing Guo, Jian-Ping Zhou
Summary: Multifunctional continuous solid solutions NFMTO-x were successfully synthesized via a one-step hydrothermal method by controlling the ratio of Mg and Fe. The NFMTO-x materials exhibited enhanced visible light response, effective adsorption and photocatalytic degradation of organic pollutants, CO2 methanation capability, and easy recyclability due to their magnetic properties. This research provides a significant multifunctional material for water purification.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Multidisciplinary
Chenyang Zhao, Wanya Li, Zhonghua Li, Weiguo Hu, Suoqing Zhang, Songgu Wu
Summary: This paper investigates the new solid forms of Dapsone using crystal engineering method of cocrystallization, specifically focusing on the formation of DAP-PYR cocrystals with the aid of supramolecular synthon -NH2μpyridine. The experimental results indicate that the formation of DAP-PYR cocrystals mainly depends on the initial feed ratio of raw materials, and hydrogen bonding plays a crucial role in promoting the formation of these cocrystals.
Review
Chemistry, Physical
Zhenjiang Yu, Xueyan Zhang, Chuankai Fu, Han Wang, Ming Chen, Geping Yin, Hua Huo, Jiajun Wang
Summary: Solid-state electrolytes (SSEs) are gaining interest for high-energy Li-metal batteries, but safety concerns remain due to dendrite growth. Interfaces with solid lithium are crucial for determining battery performance, but direct characterization is challenging. Recent research focuses on understanding dendrite growth and providing solutions for functional interfaces to suppress dendrites.
ADVANCED ENERGY MATERIALS
(2021)
Review
Chemistry, Multidisciplinary
Dan Zhang, Xuanjun Zhang
Summary: Inspired by bioprotein channels, this study constructs solid-state nanochannels in abiotic environments for smart sensing of various targets. The dynamic switch of surface properties through modified probes and three detection methods – transmembrane ionic current, fluorescence signals, and faraday current signals – enable effective monitoring of targets.
Article
Chemistry, Physical
C. Athira, A. Sreenithya, Christopher M. Hadad, Raghavan B. Sunoj
Summary: The increasing number of examples on cooperative dual catalysis involving organocatalysts and transition metal catalysts indicate their wider acceptance and utility in synthetic applications. In this study, computational investigation using density functional theory reveals the molecular mechanism and energetic features responsible for the high enantio-/diastereoselectivities and cooperativity in dual catalytic reactions.
Review
Chemistry, Multidisciplinary
Yongxin Qin, Bingchao Qin, Dongyang Wang, Cheng Chang, Li-Dong Zhao
Summary: The growing demand for thermal management in various fields has led to the development of new and high-performance solid-state refrigeration technologies, including multicaloric and thermoelectric cooling. Among them, thermoelectric cooling has gained significant attention due to its advantages of rapid response, large cooling temperature difference, high stability, and tunable device size. This review systematically investigates thermoelectric cooling, including its internal mechanism, crucial parameters, device design, and applications. The review also summarizes the current optimization strategies for existing thermoelectric cooling materials and provides future research prospects, particularly in material planification for better thermoelectric cooling.
ENERGY & ENVIRONMENTAL SCIENCE
(2022)
Review
Food Science & Technology
Lizeng Cheng, Yang Wei, Lanlan Peng, Kang Wei, Zhonghua Liu, Xinlin Wei
Summary: In terms of health benefits, dark tea is one of the best beverages in the world. Theabrownins, known as the soft gold in dark tea, are the major ingredient contributing to these benefits. They are macromolecular pigments derived from the oxidative polymerization of tea polyphenols and have various health-promoting effects, such as modulating lipid metabolism, reducing body weight gain, attenuating diabetes, mitigating NAFLD, scavenging ROS, and preventing tumors. The substantial generation of theabrownins in microbial fermentation makes dark tea more effective in lowering lipid levels compared to other types of tea.
CRITICAL REVIEWS IN FOOD SCIENCE AND NUTRITION
(2023)
Article
Chemistry, Inorganic & Nuclear
Xiang Zheng, Jie Qi, Yihao Zheng, Chengjun Liu
Summary: High-purity CeAlO3 product was synthesized through the solid-state method with low oxygen partial pressure and excess carbon. The morphology and structure of the product were investigated using various techniques. The synthesized CeAlO3 product exhibited green color and belonged to the P4/mmm space group. Raman spectroscopy indicated the presence of three active modes at approximately 156 cm-1, 173 cm-1, and 496 cm-1. CeAlO3 nucleated at the contact surface between formed Ce2O3 and Al2O3, with further promotion of formation and compositional homogeneity through lattice diffusion.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Xiao Gong, Hang Jiang, Mengyan Cao, Zhihui Rao, Xiujian Zhao, Alberto Vomiero
Summary: Improving the power conversion efficiency of luminescent solar concentrators is a challenge, researchers have addressed this issue by synthesizing dual emission Eu-doped ZnO QDs, demonstrating their potential as luminophores for LSCs.
MATERIALS CHEMISTRY FRONTIERS
(2021)
Article
Chemistry, Physical
Jeppe Langeland, Nanna Falk Christensen, Emil Vogt, Christina Kjaer, Thomas Toft Lindkvist, Steen Brondsted Nielsen, Henrik G. Kjaergaard
Summary: This paper investigates the bioluminescence of fireflies, click beetles, and railroadworms, specifically focusing on the role of oxyluciferin in color variation. Experimental and theoretical study of the absorption and emission spectra of 5,5-dimethyl-oxyluciferin anion (keto form) at different temperatures is presented, along with fluorescence-based lifetime measurements. The results reveal the involvement of various vibrational modes in Franck-Condon progressions, with reduced spectral congestion at lower temperatures.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Thermodynamics
Sneha Neupane, Ramees K. Rahman, Jessica Baker, Farhan Arafin, Erik Ninnemann, Kyle Thurmond, Chun-Hung Wang, Artem E. Masunov, Subith S. Vasu
COMBUSTION AND FLAME
(2020)
Article
Chemistry, Multidisciplinary
Artem E. Masunov, Meryl Wiratmo, Alexander A. Dyakov, Yury Matveychuk, Ekaterina Bartashevich
CRYSTAL GROWTH & DESIGN
(2020)
Article
Multidisciplinary Sciences
Mengyu Xu, Chun-Hung Wang, Anthony C. Terracciano, Artem E. Masunov, Subith S. Vasu
SCIENTIFIC REPORTS
(2020)
Article
Multidisciplinary Sciences
Chun-Hung Wang, Anthony C. Terracciano, Artem E. Masunov, Mengyu Xu, Subith S. Vasu
Summary: In this study, the PBEh-3c method was used to analyze the THz spectra of fentanyl and its analogs, revealing significant changes in crystal packing and spectra due to variations in molecular structure. Additionally, the comparison of THz spectral features of synthetic opioids such as ohmefentanyl and sufentanil provided insight into the patterns of fentanyl analogs.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Physical
Stanislav K. Ignatov, Sergey N. Belyaev, Sergey Panteleev, Artem E. Masunov
Summary: Optimized numerous magnesium cluster structures at the DFT level to estimate the number of possible isomers, which grow with the number of atoms but are significantly lower than the number of possible nonisomorphic graph structures. Adjusted two empirical potentials of Gupta type and modified Sutton-Chen type based on the DFT results, and optimized extensive sets of cluster structures to observe the influence of the potentials on the growth of possible isomers.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Olga Borodina, Irina Ovchinnikova, Gennady Makarov, Oleg Yeltsov, Yulia Titova, Olga Fedorova, Artem E. Masunov, Ekaterina Bartashevich
Summary: The 4-hydroxypyrrolidine-2-carboxanilide podand salt displays catalytic activity in the asymmetric Biginelli reaction. A novel algorithm for generation and selection of conformers based on molecular dynamics and clustering in the space of principal components was proposed to identify the major structural factors of the podand, revealing its tendency to form a pseudocyclic structure.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Ramees K. Rahman, Jacklyn Higgs, Erik Ninnemann, Jessica Baker, Artem E. Masunov, Subith S. Vasu
Summary: In this study, the thermal decomposition reaction rate of DIMP at high temperatures was investigated and the rate parameters were obtained. The obtained rates extend the temperature range of previous measurements and are important for studying the reaction kinetics of DIMP combustion.
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
(2022)
Article
Chemistry, Multidisciplinary
Artem E. Masunov, Meryl Wiratmo, Alexander A. Dyakov, Yury Matveychuk, Ekaterina Bartashevich
Summary: This study continues the development of virtual tensile test for molecular crystals, focusing on different polymorphs with varying mechanical properties. The study shows that the properties of these polymorphs depend on the crystal packing and the topology of hydrogen and halogen bonds. New polymorphs of 4-bromophenyl 4-bromobenzoate crystal structures are predicted through global minimization of lattice energy. The proposed methodology successfully identifies the known polymorphic forms and confirms their mechanical properties computationally.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Inorganic & Nuclear
S. Panteleev, S. K. Ignatov, S. N. Belyaev, A. G. Razuvaev, Artem E. Masunov
Summary: Global structure optimizations were performed for the clusters Mg-n (n = 2-32) using DFT method. The study analyzed the binding energies, structural parameters, and their relationship with cluster size and morphology. The results revealed the existence of more energetically stable structures and the discovery of tube-like isomers previously unknown. Additionally, the relationship between cluster nuclearity and morphology parameters, as well as mechanical hardness/softness, was discussed.
JOURNAL OF CLUSTER SCIENCE
(2023)
Article
Thermodynamics
Ramees K. Rahman, Farhan Arafin, Sneha Neupane, Chun-Hung Wang, Jessica Baker, Erik Ninnemann, Artem E. Masunov, Subith S. Vasu
Summary: This study investigates the pyrolysis of Diisopropyl Methylphosphonate (DIMP) and the formation of carbon monoxide (CO) using high-temperature experiments and laser absorption spectroscopy. By developing a reaction mechanism and conducting a sensitivity analysis, the important reactions leading to CO formation during DIMP pyrolysis are revealed.
COMBUSTION AND FLAME
(2022)
Article
Chemistry, Multidisciplinary
Yury V. Matveychuk, Artem S. Yurchenko, Artem E. Masunov, Ekaterina V. Bartashevich
Summary: In this study, we focus on the mechanical behavior of three polymorphic forms of 6-chloro-2,4-dinitroaniline crystals. Through analyzing the anisotropy of mechanical properties, crystal structure changes during stretching, and relaxation of stretched structures, we find distinct differences in mechanical behavior among the three forms. The sliding of molecular layers and reconfiguration of interlayer bonds contribute to the structural changes in Form I, while the plastic behavior of Form II is attributed to the mobility of strong noncovalent bonds. Form III exhibits the least anisotropy in elastic moduli and demonstrates the possibility of self-healing. Multiple analysis methods are necessary for accurately predicting the mechanical properties of molecular crystals.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Multidisciplinary
Stanislav K. Ignatov, Artem E. Masunov
Summary: The isotropic electrostatic polarizability of sub-nanosized magnesium clusters was studied, and a linear correlation was found between the polarizability of the most favorable isomers and the cluster nuclearity. Furthermore, the most stable cluster isomers demonstrated minimal polarizability values. These observations are independent of the cluster structures and may be related to the energetic favorability of the cluster structure. The significance of these trends for cluster structure prediction and practical applications is discussed.
Article
Thermodynamics
Ramees K. Rahman, Chun-Hung Wang, Artem E. Masunov, Subith Vasu
Summary: In this study, the high-temperature oxidation of diisopropyl methylphosphonate (DIMP) was investigated, and the rate parameters for its reactions with oxygen and hydroxyl radicals were determined using molecular simulations. The developed model was validated with experimental data, confirming its reliability in predicting the formation of carbon monoxide (CO) during DIMP oxidation.
COMBUSTION AND FLAME
(2023)
Article
Materials Science, Multidisciplinary
Gavin S. Mohammad-Pour, Yovan de Coene, Meryl Wiratmo, Aditya Maan, Koen Clays, Artem E. Masunov, Kaitlyn E. Crawford
Summary: This study investigates the design, synthesis, and application of a new class of push-pull chromophores for non-linear electro-optic (EO) applications. The chromophores demonstrate a significant potential for improving non-linear EO systems and exhibit large hyperpolarizability values (beta), stability, and modifiable functional groups.
MATERIALS ADVANCES
(2022)
Article
Chemistry, Multidisciplinary
Yury V. Matveychuk, Artem S. Yurchenko, Artem E. Masunov, Ekaterina V. Bartashevich
Summary: This study focused on the mechanical behavior and structural changes of three polymorphic forms of 6-chloro-2,4-dinitroaniline crystals, revealing their distinct anisotropy in mechanical properties. The findings suggest that it is necessary to employ multiple analysis methods to accurately predict the mechanical properties of molecular crystals.
CRYSTAL GROWTH & DESIGN
(2022)
