Article
Biochemical Research Methods
Luis A. Macias, Sarah N. Sipe, Ines C. Santos, Aarti Bashyal, M. Rachel Mehaffey, Jennifer S. Brodbelt
Summary: Analyzing native-like protein structures using native mass spectrometry and UVPD is a powerful tool for studying protein structure. Primary structure affects the fragmentation trends of different fragment types in UVPD, with proton mobility playing a key role in generating CID-like fragments. These findings can enhance the analysis of higher-order protein structures and scoring algorithms in high-throughput intact protein analysis.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2021)
Article
Engineering, Biomedical
Bibin Anand, Qi Wu, Maryam Nakhaei-Nejad, Govindarajan Karthivashan, Lyudmyla Dorosh, Sara Amidian, Abhishek Dahal, Xiuju Li, Maria Stepanova, Holger Wille, Fabrizio Giuliani, Satyabrata Kar
Summary: Native PLGA nanoparticles show therapeutic potential in the treatment of Alzheimer's disease by suppressing aggregation of beta-amyloid peptides, triggering their disassembly, reducing phosphorylation of tau protein, enhancing neuronal viability, and attenuating memory deficits and A beta levels in animal models of AD.
BIOACTIVE MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Cristina Stefaniu, Christian Woelk, Victoria M. Latza, Andrei Chumakov, Gerald Brezesinski, Emanuel Schneck
Summary: Synthetic amino lipids are utilized in a new way to produce cross-linked stable one-molecule-thin films for future applications in materials. The films are created as Langmuir monolayers at the air/water interface and cross-linked through dynamic imine chemistry. Surface-sensitive techniques such as X-ray diffraction and microscopy are employed to monitor the cross-linking process and film characteristics. The resulting films exhibit mechanically self-supported nanosheets with area dimensions over several micrometers, serving as a visual proof of successful cross-linking.
NANOSCALE ADVANCES
(2023)
Article
Biotechnology & Applied Microbiology
Shaffi Manchanda, Lorena Galan-Acosta, Axel Abelein, Simone Tambaro, Gefei Chen, Per Nilsson, Jan Johansson
Summary: By targeting the generation of A342 oligomers and neurotoxicity using recombinant human Bri2 BRICHOS chaperone domain, it is possible to improve early-stage memory function in Alzheimer's disease and reduce A3 plaque deposition and activation of astrocytes and microglia.
Article
Materials Science, Multidisciplinary
Xiao Zhu, Weilong Tang, Xinyi Cheng, Huihui Wang, Ting Sang, Zhou Ye
Summary: Antimicrobial peptide (AMP) coatings are a promising alternative to conventional antibiotics for preventing infections associated with medical devices and implants. This study found that self-assembled AMPs were more effective in killing Gram-positive Staphylococcus aureus than free AMPs, suggesting their potential to be used in the design of more stable and effective antimicrobial coatings.
Article
Materials Science, Multidisciplinary
Kotaro Shimizu, Shun Okumura, Yasuyuki Kato, Yukitoshi Motome
Summary: This study investigates the impact of magnetic interaction anisotropy on topological spin textures in chiral magnetic metals through theoretical and variational calculations. It discovers how anisotropy deforms and transforms topological spin textures, leading to changes in their dimensional properties. By tracing the emergence of magnetic monopoles and antimonopoles in real space, as well as the magnetic field generated by noncoplanar spin textures, it clarifies the changes in topological properties when controlling the spatial anisotropy, suggesting potential ways to control topological spin textures in chiral materials.
Article
Chemistry, Multidisciplinary
Ivan Sanchez-Campillo, Judit Miguel-Gracia, Periklis Karamanis, Juan B. Blanco-Canosa
Summary: Chemical protein synthesis is a consolidated field that utilizes the high chemospecificity of amide-forming reactions, particularly the native chemical ligation (NCL), alongside new technologies such as the Ser/Thr ligation and the alpha-ketoacid-hydroxylamine (KAHA) condensation. The NCL was initially designed for the ligation of peptides with a C-terminal thioester and an N-terminal cysteine. This study combines the Nbz and Bt approaches in a versatile linker, 1,2-diaminobenzene (Dbz), demonstrating high yields of ligation and the potential for transseleoesterification reactions. The results indicate faster NCL kinetics with Bt precursors, enabling rapid transthioesterification.
Article
Chemistry, Physical
Yutong Wang, Lijun Yang, Mengfan Wang, Jiaxing Zhang, Wei Qi, Rongxin Su, Zhimin He
Summary: Enzymes play crucial roles in biochemical reactions due to their highly organized structure and catalytic groups. By self-assembling de novo designed helical heptapeptides, a phosphatase-like mimic was created with significant catalytic activity, highlighting the importance of helical structure in enzymatic catalysis.
Article
Biochemistry & Molecular Biology
Rahul Saini, Govinda R. Navale, Sain Singh, Haobam Kisan Singh, Rahul Chauhan, Sonia Agrawal, Dhiman Sarkar, Manabendra Sarma, Kaushik Ghosh
Summary: This study focuses on the design and synthesis of cyclometallated pyrene and anthracene-based palladium complexes and their effects on the aggregation and fibrillation of bovine serum albumin (BSA) and A beta(1-42) peptide. The results show that these complexes significantly reduce the production of ordered beta-sheets and protein aggregation through hydrogen bonding and hydrophobic interactions with amyloid-beta peptides.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Biochemistry & Molecular Biology
Elias Christoforides, Athena Andreou, Andreas Papaioannou, Kostas Bethanis
Summary: This study investigates the inclusion complexes of piperine with various cyclodextrins. The crystal structure analysis reveals the formation of stable 1:2 guest:host inclusion complexes in different cyclodextrins. The phase-solubility studies indicate different stoichiometry for the complexes formed between piperine and cyclodextrins.
Article
Chemistry, Medicinal
Raluca-Elena Ginghina, Gabriela Toader, Munizer Purica, Adriana-Elena Bratu, Claudiu Lazaroaie, Tudor-Viorel Tiganescu, Ramona-Elena Oncioiu, George-Ovidiu Iorga, Florina-Lucica Zorila, Mihai Constantin, Gabriel Craciun, Florin Comanescu, Cosmin Romanitan
Summary: This work presents a comprehensive study on the decontamination of biological and chemical warfare agents. The study evaluates the antimicrobial activity against real biological warfare agents and the capacity to neutralize real chemical warfare agents using specially designed organic solutions enriched with nanoparticles. The results show high decontamination factors for BCWA, meeting the requirements imposed by NATO standards.
Article
Chemistry, Analytical
Shuju Zhao, Yuxi Zhang, Zhenying Xu, Hao Wang, Liang Xu, Yumin Wu, Xianghua Zeng, Xiliang Luo
Summary: In this study, a new multifunctional peptide with favorable stability in human serum was designed. The antifouling section was composed of alternating E and K amino acids, and the susceptive amino acid α-K was replaced by the unnatural β-K. The α/β-peptide exhibited significantly enhanced stability and longer antifouling performance in human serum and blood.
ANALYTICA CHIMICA ACTA
(2023)
Article
Infectious Diseases
Sarmistha Biswal, Karina Caetano, Diamond Jain, Anusha Sarrila, Tulika Munshi, Rachael Dickman, Alethea B. Tabor, Surya Narayan Rath, Sanjib Bhakta, Anindya S. Ghosh
Summary: By designing and synthesizing potential pentapeptides, we were able to inhibit the function of β-lactamases, reduce the efficacy of β-lactam antibiotics, and ultimately decrease β-lactam resistance.
Article
Engineering, Biomedical
Nhan D. T. Tram, Vanitha Selvarajan, Alister Boags, Devika Mukherjee, Jan K. Marzinek, Bernadette Cheng, Zi-Chen Jiang, Pascal Goh, Jun-Jie Koh, Jeanette W. P. Teo, Peter J. Bond, Pui Lai Rachel Ee
Summary: By examining the significance of the turn region of beta-hairpin peptides, valuable knowledge was presented for the design of novel antimicrobial peptides. The de novo designed synthetic peptides displayed selective activity against Gram-negative bacteria and potent activity against clinically relevant antibiotic-resistant strains. Our peptides showed robust bactericidal activity in challenging conditions and were non-cytotoxic against human cells.
ACTA BIOMATERIALIA
(2021)
Article
Chemistry, Physical
Summer L. Sherman, Kathleen A. Nickson, Etienne Garand
Summary: This viewpoint re-examines the conclusions of a study comparing the structure of microsolvated ions formed by electrospray ionization and a cryogenic ion trap approach. Additional experiments show that the observed differences in IR spectra can be explained by different spectroscopic action schemes. After considering these spectral effects, both methods yield similar cluster structures.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Eric T. Chang, Gabrielle Koknat, Garrett C. McKeown Wessler, Yi Yao, Volker Blum, David B. Mitzi
Summary: Recently, researchers have discovered the potential of bournonite (CuPbSbS3) as a ferroelectric photovoltaic (PV) material with a band gap of 1.3 eV. Studies have shown successful thin-film processing of bournonite, achieving a power conversion efficiency of 2.65% for a bournonite-based PV device. In this study, the solid-state synthesis of selenium-alloyed bournonite, CuPbSb(S1-xSex)3, was investigated across the entire range of x (0.0 <= x <= 1.0), and phase purity was reported for 0.0 <= x <= 0.5. Characterization of the samples revealed a decrease in band gap from 1.25 eV at x = 0.0 to 1.06 eV at x = 0.5.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Ryan Pederson, John Kozlowski, Ruyi Song, Jackson Beall, Martin Ganahl, Markus Hauru, Adam G. M. Lewis, Yi Yao, Shrestha Basu Mallick, Volker Blum, Guifre Vidal
Summary: We demonstrate the use of Google's cloud-based Tensor Processing Units (TPUs) to accelerate and scale up conventional (cubic scaling) density functional theory (DFT) calculations. By utilizing 512 TPU cores, we achieved the largest ever DFT computation, involving 247848 orbitals and a cluster of 10327 water molecules with 103270 electrons. Our work opens up new possibilities for accessible and systematic use of conventional DFT calculations at unprecedented scales, free from any system-specific constraints.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Analytical
Ahmed Ben Faleh, Stephan Warnke, Teun Van Wieringen, Ali H. Abikhodr, Thomas R. Rizzo
Summary: The combination of high-resolution ion mobility spectrometry and cryogenic vibrational spectroscopy offers a rapid and efficient method for separating and identifying isomeric and isobaric metabolites. Ion mobility enables the separation of isomers in milliseconds, while cryogenic IR spectroscopy provides clear IR fingerprints for molecular identification. Additionally, our approach allows for automatic identification of metabolite isomers by comparing their IR fingerprints with those in a database, eliminating the need for analytical standards. We demonstrate the principle of this approach by constructing a database of IR fingerprints for eight isomeric/isobaric metabolites and using it for identification in mixtures. Furthermore, our fast IR fingerprinting technology allows for rapid probing of IR fingerprints as molecules elute from an LC column. This approach has great potential to enhance metabolomics workflows in terms of accuracy, speed, and cost.
ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Organic
Kim Greis, Caleb E. Griesbach, Carla Kirschbaum, Gerard Meijer, Gert von Helden, Kevin Pagel, Mark W. Peczuh
Summary: Ferrier reactions involve Lewis acid activation of a cyclic enol ether to generate a glycosyl Ferrier cation through the departure of an allylic leaving group. The resulting cation undergoes attack and transposition, forming a new acetal linkage. This study focuses on the septanosyl Ferrier cation derived from a seven-membered ring carbohydrate-based oxepine. Experimental characterization of the ion, including gas-phase cryogenic IR spectroscopy and solution-phase Ferrier reactions, reveals a preference for contraction to five-membered ring structures in the cation.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Jerome Riedel, Gerard Meijer, Gert von Helden, Maike Lettow, Michael Gotze, Rebecca L. Miller, Geert-Jan Boons, Gergo Peter Szekeres, Kevin Pagel, Marko Grabarics
Summary: Glycosaminoglycans (GAGs), known for their diverse structures and importance in physiological processes, have gained attention in biochemical and biomedical research. Cryogenic gas-phase infrared (IR) spectroscopy has shown promise in identifying structural motifs of shorter GAG chains. This study used mass-selected heparan sulfate (HS) ions to extract characteristic vibrational features and employed random forest (RF) classifiers to discriminate between GAG classes and sulfate positions. The combination of gas-phase cryogenic IR ion spectroscopy and machine learning achieved high prediction accuracy for HS tetra- and hexasaccharides, demonstrating its importance in improving GAG sequencing and analysis of biomolecules.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Biochemical Research Methods
Priyanka Bansal, Ahmed Ben Faleh, Stephan Warnke, Thomas R. Rizzo
Summary: The complex structure of glycans poses challenges in their characterization due to the presence of isomeric forms and isomeric fragments. A new approach combining IMS-CID-IMS with cryogenic infrared spectroscopy for glycan analysis has been developed. However, the lack of standards for identifying spectroscopic fingerprints of fragments remains a challenge. In this study, a multi-stage SLIM-based IMS-CID technique was used to generate second-generation fragments for detailed structural analysis of the first generation fragments.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2023)
Article
Chemistry, Multidisciplinary
Amir Kotobi, Lucas Schwob, Gregor B. Vonbun-Feldbauer, Mariana Rossi, Piero Gasparotto, Christian Feiler, Giel Berden, Jos Oomens, Bart Oostenrijk, Debora Scuderi, Sadia Bari, Robert H. Meissner
Summary: The authors accurately interpret and reproduce the experimental infrared spectra of a model peptide in the gas phase using a combination of replica-exchange molecular dynamics simulations, machine learning, and ab initio calculations. They evaluate the possibility of averaging representative structural contributions to obtain an accurate computed spectrum by partitioning the conformational phase space into subensembles of similar conformers and calculating the IR contribution of each representative conformer. Improvements achieved by decomposing clusters containing similar conformations into smaller subensembles provide strong evidence for the importance of assessing the conformational landscape and hydrogen bonding in deciphering important fingerprints in experimental spectroscopic data.
COMMUNICATIONS CHEMISTRY
(2023)
Article
Chemistry, Physical
Annalise E. Maughan, Gabrielle Koknat, Peter C. Sercel, Manoj K. Jana, Roman Brunecky, David B. Mitzi, Joseph J. Berry, Volker Blum, Matthew C. Beard
Summary: In this study, a series of chiral antimony and bismuth halide materials were investigated, and the impact of chiral symmetry breaking on the inorganic sublattice was studied, leading to a unique spin texture. The chiral spin-splitting of inorganic states was revealed using density functional theory and a multiband effective mass theory. Additionally, broad red photoluminescence was observed in these compounds.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Yi Xie, Jack Morgenstein, Benjamin G. G. Bobay, Ruyi Song, Naidel A. M. S. Caturello, Peter C. C. Sercel, Volker Blum, David B. B. Mitzi
Summary: Cation mixing in 2D HOIP structures is an important factor for modifying organic templating effects and tailoring inorganic structures. In this study, a chiral-chiral mixed-cation system is demonstrated, where a small amount of chiral cation S-2-MeBA can be doped into S-BrMBA(2)PbI4 to modulate the structural symmetry. The concentration of S-2-MeBA determines the structural change from higher symmetry state (C2) to the lowest symmetry state (P1). Atomic occupancy analysis suggests that a specific S-BrMBA cation site is preferentially substituted by S-2-MeBA. The chiral cation doping system provides a material design strategy for enhancing emergent properties sensitive to symmetry breaking.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Biochemical Research Methods
Michael Goetze, Lukasz Polewski, Leila Bechtella, Kevin Pagel
Summary: This article introduces a 3D-printable nano-electrospray ionization (nano-ESI) source for Bruker instruments, which can be assembled by anyone with access to a 3D printer. The source can be fitted to any Bruker mass spectrometer with an ionBooster ESI source and only requires minor, reversible changes to the original Bruker hardware. The general utility of the source was demonstrated by recording high-resolution MS spectra of small molecules, intact proteins, as well as complex biological samples in negative and positive ion mode on two different Bruker instruments.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2023)
Article
Materials Science, Multidisciplinary
Vikram Gavini, Stefano Baroni, Volker Blum, David R. Bowler, Alexander Buccheri, James R. Chelikowsky, Sambit Das, William Dawson, Pietro Delugas, Mehmet Dogan, Claudia Draxl, Giulia Galli, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Xavier Gonze, Marco Govoni, Francois Gygi, Andris Gulans, John M. Herbert, Sebastian Kokott, Thomas D. Kuehne, Kai-Hsin Liou, Tsuyoshi Miyazaki, Phani Motamarri, Ayako Nakata, John E. Pask, Christian Plessl, Laura E. Ratcliff, Ryan M. Richard, Mariana Rossi, Robert Schade, Matthias Scheffler, Ole Schutt, Phanish Suryanarayana, Marc Torrent, Lionel Truflandier, Theresa L. Windus, Qimen Xu, Victor W-Z Yu, D. Perez
Summary: Electronic structure calculations provide important insights into physical and chemical properties of various systems, and they are crucial in fields like materials science and computational chemistry. As we enter the exascale era, there are new opportunities and challenges in terms of simulation capabilities and efficient use of new architectures. This roadmap discusses the current status, development priorities, and plans of 14 electronic structure codes in tackling these challenges and leveraging the benefits of exascale computing.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2023)
Article
Materials Science, Multidisciplinary
Ruyi Song, Chi Liu, Yosuke Kanai, David B. Mitzi, Volker Blum
Summary: This study investigates twelve layered hybrid organic-inorganic perovskites by first-principles density functional theory (DFT), revealing tunability of band gap, quantum well type, and spin-dependent energy band properties. A refined structure is identified for (NMA)(2)PbCl4 and a new, lower-energy structure is suggested for (AMA)(2)PbCl4. The DFT based search methodology is applied to predict the likely structures for the six unknown compounds. The computed energy levels reveal tunable type I quantum well alignments and potential for spin-dependent transport properties and tunable chiroptical applications.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Chemistry, Analytical
Ali H. Abikhodr, Ahmed Ben Faleh, Stephan Warnke, Vasyl Yatsyna, Thomas R. Rizzo
Summary: High-resolution ion mobility spectrometry (IMS) combined with cryogenic infrared spectroscopy is a powerful technique for identifying oligosaccharides. However, the lack of extensive database and pure standards hinders its broad application. To overcome this, we propose a method that uses IMS to separate ion fragments produced by collision-induced dissociation (CID) and identifies them using the vibrational fingerprints of a few standards. This approach allows us to determine the structure of precursor molecules and add their vibrational fingerprints to the database. We demonstrate its application in identifying mobility-separated isomers in pooled human milk.
Article
Biochemistry & Molecular Biology
Ahed Almalla, Laura Elomaa, Lei''la Bechtella, Assal Daneshgar, Prabhu Yavvari, Zeinab Mahfouz, Peter Tang, Beate Koksch, Igor Sauer, Kevin Pagel, Karl Herbert Hillebrandt, Marie Weinhart
Summary: In this study, the potential of proteolytic enzymes including pepsin, papain, alpha-amylase, and collagenase to solubilize porcine liver dECM was compared. Papain, a plant-derived enzyme, was found to be a cost-effective alternative to animal-derived pepsin for dECM solubilization. Papain-digested dECM preserved its thermally triggered gelation properties similar to pepsin-digested dECM, and the resulting hydrogels demonstrated enhanced bioadhesiveness.
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)