Article
Chemistry, Physical
Cate S. Anstoter, Basile F. E. Curchod, Jan R. R. Verlet
Summary: This passage discusses the structural changes in chromophores of photoactive proteins that initiate biological responses, with an ultrafast relaxation of the molecular framework occurring before isomerization. Using time-resolved photoelectron imaging, the motion of an isolated model chromophore is captured, showing a spectral shift and change in photoelectron anisotropy. Electronic structure calculations allow for quantitative assignment of the geometric and electronic structure changes to a planar intermediate, facilitating the subsequent primary step.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
L. Tyler Mix, Miwa Hara, Jack Fuzell, Masato Kumauchi, Sandip Kaledhonkar, Aihua Xie, Wouter D. Hoff, Delmar S. Larsen
Summary: The study found that the photodynamics of PYP varies among different species, with Salinibacter ruber's PYP having a longer excited-state lifetime, slower thermal dark reversion rate, and a pH-dependent equilibrium between the light-adapted pB state and a newly resolved pG' intermediate.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Microbiology
Jiawei Xing, Vadim M. Gumerov, Igor B. Zhulin
Summary: Photoactive yellow protein (PYP) is an evolutionarily novel domain family within the PAS superfamily, likely originating from Myxococcota and horizontally transferred to other bacterial phyla. It plays a key role in signal transduction pathways related to gene expression, motility, and biofilm formation. The conservation of certain residues in the PYP family suggests functional conservation, but there are also cases of potential neofunctionalization, such as a transition from light sensing to redox sensing. The study lays the foundation for further exploration of the signaling mechanisms and functional diversity of the PYP family.
JOURNAL OF BACTERIOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Pablo Campomanes, Stefano Vanni
Summary: The role of low-barrier hydrogen bonds (LBHBs) in the enzyme and protein activity has been debated, with computational studies supporting the existence of strong LBHB between pCA and E46 in the photoactive yellow protein (PYP). Additionally, the interaction between pCA and Y42 is described as a typical short ionic H-bond of moderate strength.
Article
Agronomy
Xue Zhang, Qingxi Yang, Manli Luo, Mei Song, Qian Zhou, Jianye Chen, Shujuan Ji
Summary: This study investigated the impact of pcoumaric acid (p-CA) treatment on the sensory quality of broccoli during shelf life. The results showed that a 0.5 mmol L-1 p-CA treatment delayed yellowing and maintained higher chlorophyll content. It also improved antioxidant capacity and inhibited the expression of genes involved in chlorophyll catabolism, thus reducing chlorophyll degradation.
POSTHARVEST BIOLOGY AND TECHNOLOGY
(2023)
Article
Biochemistry & Molecular Biology
Joana I. Carmo-Martins, Michelangelo B. Gonzatti, Marina T. Varela, Maria Eduarda P. Sousa, Lucas V. S. Costa, Elaine Guadelupe Rodrigues, Joao Paulo S. Fernandes, Alexandre C. Keller
Summary: The esterification of p-coumaric acid enhanced its activity as an antimelanogenic agent against melanoma cells. The ethyl and butyl ester derivatives of p-coumaric acid showed significant antitumor potential at doses below 1 mM. They controlled melanoma growth by arresting the cell cycle of the B16-F10 and SK-MEL-25 cells. The butyl ester derivative also suppressed lung B16-F10 burden in vivo compared to p-coumaric acid treatment.
Article
Biochemistry & Molecular Biology
Noemi Gesteiro, Ana Butron, Sara Estevez, Rogelio Santiago
Summary: This research found significant negative correlations between cell wall-bound p-coumaric acid and syringyl monomers with maize resistance to attack by the Mediterranean corn borer. Therefore, it is advisable to use cell wall-bound p-coumaric acid in pest-resistant crop breeding programs.
Article
Biochemistry & Molecular Biology
Alexandra Virginia Bounegru, Constantin Apetrei
Summary: The study introduced a novel enzymatic biosensor, utilizing a screen-printed electrode modified with carbon nanofibers to determine the content of p-coumaric acid. The biosensor showed stable and sensitive responses, with low LOD and LOQ values, and successfully detected p-coumaric acid in phytoproducts of complex composition. The results obtained were comparable to those obtained by the standard spectrometric method.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Applied
Yanyi Huang, Lloyd Condict, Samantha J. Richardson, Charles Stephen Brennan, Stefan Kasapis
Summary: The impact of p-coumaric acid (p-CA) on alpha-amylase activity was studied using various spectroscopic, enzymatic, and molecular docking methods. The results showed that the alpha-amylase-p-CA complex is stabilized by non-covalent bonds, primarily hydrogen bonding, stacking interactions, and Van Der Waals forces. Complex formation led to a decrease in alpha-helix and beta-sheet structures in alpha-amylase, while increasing the amount of disordered structures. The study also found that p-CA competitively inhibits alpha-amylase activity and reduces its thermal stability, suggesting a potential application in functional foods or as a nutraceutical.
FOOD HYDROCOLLOIDS
(2023)
Article
Food Science & Technology
Shu Jiang, Michael H. Penner
Summary: The use of natural polyphenol oxidase (PPO) inhibitors to control browning in fruit and vegetable products has attracted considerable interest. In this study, the efficacy of p-Coumaric acid (pCA) as an inhibitor of PPO-initiated browning in fresh potato juice was investigated. The results showed that the inhibition of browning by pCA was dependent on the reaction system. Surprisingly, the addition of pCA to potato juice enhanced browning, possibly due to pCA acting as an alternative substrate with higher browning efficiency.
Article
Biochemistry & Molecular Biology
Chang Min Oh, Joon Yong Choi, In Ah Bae, Hong Taek Kim, Seong Su Hong, Jay Kyun Noah, Yong Chool Boo
Summary: This study identified p-coumaric acid and ethyl p-coumarate as the main phenolic compounds contained in the hemp roots.
Article
Neurosciences
Yang Yang, Luan Li, Simon de Deyne, Bing Li, Jing Wang, Qing Cai
Summary: This study used representational similarity analysis to evaluate the extent to which three different types of language models explained neural responses, and found that the model based on internal free word association performed the best in capturing the patterns of neural activation.
HUMAN BRAIN MAPPING
(2023)
Article
Biotechnology & Applied Microbiology
Na Li, Xueyuan Guo, Rui Li, Jian Zhou, Fangfang Yu, Xianliang Yan
Summary: p-Coumaric acid modulates macrophage polarization by promoting IDO expression and attenuates macrophage-mediated inflammation following MI/R by promoting M2 macrophage polarization through IDO.
Article
Oceanography
Ergang Lian, Shuo Wang, Lise Artigue, Hui Wu, Xiangbin Ran, Peng Zhou, Lei Lin, Xiaobo Jin, Chao Li, Shouye Yang
Summary: This study investigates the wintertime transport pattern of the Yellow Sea Coastal Water (YSCW) and its interaction with the Changjiang River Estuary (CJE). The results show that the YSCW can repeatedly penetrate into the CJE in response to northerly wind bursts, with a significant impact on regional ocean circulation and the transregional exchange of biogeochemical materials.
JOURNAL OF GEOPHYSICAL RESEARCH-OCEANS
(2022)
Article
Chemistry, Multidisciplinary
Sumea Klokic, Denys Naumenko, Benedetta Marmiroli, Francesco Carraro, Mercedes Linares-Moreau, Simone Dal Zilio, Giovanni Birarda, Rupert Kargl, Paolo Falcaro, Heinz Amenitsch
Summary: This study demonstrates an integrated approach to study and quantify the temporal evolution of structural transformations in photo-switchable metal-organic framework films. The structural response of an epitaxially oriented DMOF-1-on-MOF film system was tracked using time-resolved Grazing Incidence Wide-Angle X-Ray Scattering measurements. The DMOF-1/AB film showed fully reversible response and cooperative photo-switching of the oriented DMOF-1/AB crystallites over several switching cycles.
Article
Chemistry, Physical
Peter Reinholdt, Jacob Kongsted, Filippo Lipparini
Summary: The article explores three strategies to approximate the QM/MM coupling based on multipole expansion techniques, benchmarking the implementations for accuracy and computational efficiency in calculating spectroscopic properties. The proposed strategies provide significant computational savings without compromising the accuracy of the calculated spectroscopic properties.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Biochemistry & Molecular Biology
Miriam R. B. Porzberg, Laust Moesgaard, Catrine Johansson, Udo Oppermann, Jacob Kongsted, Jasmin Mecinovic
Summary: This study examines the binding scope of asymmetric dimethylarginine mimics by Spindlin1 and finds that the biomolecular recognition is not significantly affected. High-energy water molecules play an important role in the reader-histone association.
Article
Chemistry, Organic
Nurgul Bilgin, Laust Moesgaard, Marijn N. Maas, Jordi C. J. Hintzen, Apolonia Witecka, Jakub Drozak, Jacob Kongsted, Jasmin Mecinovic
Summary: The role of Ile71 residue in beta-actin on human SETD3 catalysis was examined. It was found that the 'secondary' Ile71 binding pocket regulates the substrate efficiency of beta-actin and can accommodate structurally diverse hydrophobic side chains. Water thermodynamics calculations revealed that high-energy water molecules occupy the Ile71 pocket and are released upon Ile71 binding, contributing to the formation of SETD3-beta A complex. These findings are important for the design and development of chemical probes targeting SETD3.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Vildan A. Turkmen, Jordi C. J. Hintzen, Anthony Tumber, Laust Moesgaard, Eidarus Salah, Jacob Kongsted, Christopher J. Schofield, Jasmin Mecinovic
Summary: Non-haem Fe(ii) and 2-oxoglutarate (2OG) dependent oxygenases catalyze oxidation of proteins, and this study focuses on the substrate selectivity and inhibition of human ribosomal oxygenases (ROX) MINA53 and NO66. The results show that MINA53 and NO66 have narrow substrate selectivity compared to other human JmjC hydroxylases. Inhibition assays also suggest that the activities of MINA53/NO66 might be regulated in vivo by competition with non-oxidized proteins/peptides.
RSC CHEMICAL BIOLOGY
(2023)
Article
Chemistry, Organic
Mads W. Mulberg, Mick Hornum, Peter Reinholdt, Brian Bjarke Jensen, Maria Szomek, Jonathan R. Brewer, Daniel Wuestner, Jacob Kongsted, Poul Nielsen
Summary: Fine-tuning of fluorophores is crucial for the development of next generation fluorescent dyes for microscopy. We report a robust and concise method for synthesizing 14 new Nile Red analogues with extended pi ring systems and diverse functionalities. These new fluorophores showed favorable two-photon excitation efficiency and general fluorescent properties. One derivative exhibited extreme solvent sensitivity and another showed significantly redshifted emission, large Stokes shift, and high two-photon brightness.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Nurguel Bilgin, Laust Moesgaard, Mohammad M. Rahman, Vildan A. Tuerkmen, Jacob Kongsted, Jasmin Mecinovic
Summary: In this study, we investigated the molecular recognition of histone H3 peptides with methacryllysine and crotonyllysine by the AF9 YEATS domain. Our findings suggest that AF9 YEATS has a higher binding affinity for crotonyllysine than methacryllysine, indicating its ability to distinguish between the two regioisomers. Molecular dynamics simulations revealed that the desolvation of the AF9 YEATS domain by crotonyllysine/methacryllysine contributes to the recognition of both epigenetic marks. These findings are important for the development of AF9 YEATS inhibitors, a promising area of biomedical research.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Peter Reinholdt, Willem Van den Heuvel, Jacob Kongsted
Summary: The polarizable density embedding (PDE) model is an advanced fragment-based QM/QM embedding model that improves the description of electrostatics and includes non-electrostatic repulsion. We developed analytic geometric gradients for the PDE model to optimize the geometry of QM regions within large molecular environments. We also propose a hybrid PDE-LJ model that produces good quality solute-solvent structures for density functional theory (DFT) calculations.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Physical
Mads Greisen Hojlund, Alberto Zoccante, Ove Christiansen
Summary: We introduce a set of equations of motion for general time-dependent wave functions using exponentially parametrized biorthogonal basis sets. These equations are fully compliant with the time-dependent bivariational principle and provide a constraint-free alternative to adaptive basis sets for bivariational wave functions. By utilizing Lie algebraic techniques, we simplify the highly nonlinear basis set equations and demonstrate that the computationally intensive aspects of the theory are identical to those arising from linearly parametrized basis sets. This approach can be easily implemented on top of existing code without significant computational overhead, making it suitable for nuclear dynamics and time-dependent electronic structure.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Willem Van den Heuvel, Peter Reinholdt, Jacob Kongsted
Summary: The PDE model is expanded to include exchange and nonadditive exchange-correlation effects, resulting in the PDE-X model. The PDE-X model accurately captures the range dependence of solvent interaction and improves the accuracy of excitation energies for organic chromophores. The improved embedding description leads to systematic solvent effects that do not average out when applying configurational sampling.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Biochemistry & Molecular Biology
Mays S. Q. Al-Fakhar, Nurgul Bilgin, Laust Moesgaard, Apolonia Witecka, Jakub Drozak, Jacob Kongsted, Jasmin Mecinovic
Summary: This study reveals that the amino acid Trp79 in beta-actin plays an important role in the catalytic activity of SETD3, and maintaining a bulky and hydrophobic amino acid at position 79 is crucial for efficient methylation of His73 by SETD3. The findings highlight the significance of the distant Trp79 binding site in efficient SETD3 catalysis, which contributes to the identification of new SETD3 substrates and the development of chemical probes targeting SETD3, an important biomolecule in biomedicine.
Article
Chemistry, Physical
Denis G. Artiukhin, Ian H. Godtliebsen, Gunnar Schmitz, Ove Christiansen
Summary: We propose a new program implementation called GPR-ADGA in the MidasCpp program, which can automatically and cost-efficiently construct potential energy surfaces. This approach is based on the Gaussian process regression adaptive density-guided method. By making technical and methodological improvements, we are able to apply this approach to larger molecular systems than before while maintaining a high level of accuracy in the constructed potential energy surfaces.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Marco Majland, Rasmus Berg Jensen, Mads Greisen Hojlund, Nikolaj Thomas Zinner, Ove Christiansen
Summary: The excessive measurement overheads in estimating physical quantities hinder the demonstration of practical quantum advantages for near-term devices. However, the reduction in resource requirements for computing anharmonic, vibrational states remains unexplored compared to its electronic counterpart. Through the manipulation of vibrational systems, such as employing coordinate transformations, we can significantly reduce the number of measurements needed to estimate anharmonic, vibrational states.
Article
Chemistry, Physical
Willem Van den Heuvel, Peter Reinholdt, Jacob Kongsted
Summary: The polarizable density embedding (PDE) model is extended to include exchange and nonadditive exchange-correlation in the embedding potential, resulting in the PDE-X model. This model accurately captures the range dependence of solvent interaction and significantly improves the accuracy of excitation energies for organic chromophores. The improved embedding description leads to systematic solvent effects that persist under configurational sampling.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
F. Bader, D. Lauvergnat, O. Christiansen
Summary: This study evaluates the validity of different Taylor expansion-based approximations of kinetic energy operators in a polyspherical parametrization and finds that several of the proposed schemes accurately reproduce the vibrational ground state and excitation energies, justifying their application in future investigations. The new approximations also open up the possibility of efficiently treating large molecular systems with vibrational coupled cluster schemes in general coordinates.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Andreas Buchgraitz Jensen, Mads Greisen Hojlund, Alberto Zoccante, Niels Kristian Madsen, Ove Christiansen
Summary: This article introduces the application of time-dependent basis functions and vibrational coupled cluster theory in the computation of nuclear quantum dynamics of molecules. By regrouping terms, an efficient propagation of the wave function with lower computational scaling has been achieved. The article also discusses different strategies for basis function selection and the application of hybrid methods, and demonstrates their computational performance through examples.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)