Article
Materials Science, Multidisciplinary
Jennifer Glancy, Simon Luo, Tea-Yon Kim, Shane Ardo
Summary: Photoacids can increase acidity through light absorption, and their behavior can be detected by spectroscopic techniques. In this study, alternating AC and open-circuit photoelectrochemical techniques were used to characterize the behavior of a model photoacid in aqueous solutions. Continuous illumination of protonated photoacids resulted in significant changes in impedance and open-circuit potential. The analysis of electrochemical data supports that the photoelectrochemical responses are likely caused by local changes in proton concentration at the electrode divide electrolyte interface.
ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY
(2022)
Article
Chemistry, Physical
Gi Rim Han, Eunhak Lim, Jooyeon Kang, Doyk Hwang, Jiyoung Heo, Seong Keun Kim, Jong Woo Lee
Summary: The excited-state proton transfer (ESPT) reaction is an important photochemical process, and alcoholic solvent-mediated ESPT studies play a significant role in photoacid-based reactions. This study investigates the optical properties of resveratrone, a unique dye with promising optical characteristics, and finds evidence for the involvement of alcoholic solvent-mediated ESPT in its radiative properties.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Polymer Science
Leonid I. I. Kaberov, Maria Sittig, Avinash Chettri, Abdelrahman Ibrahim, Benjamin Dietzek-Ivansic, Felix H. H. Schacher
Summary: In this study, we have developed a series of multi-stimuli responsive copolymers containing a photoresponsive 1-pyrenol-based monomer and oligo(ethylene glycol) (OEGMA) comonomers. These copolymers exhibit photo- and pH-responsiveness due to the incorporation of the 1-pyrenol moiety, enabling the manipulation of protonation state and pH with visible light. The addition of hydrophilic OEGMA comonomers ensures water compatibility and introduces temperature-sensitivity, resulting in materials responsive to three different stimuli.
Article
Chemistry, Applied
Carlos E. A. de Melo, Moises Dominguez, Marcos C. Rezende, Vanderlei G. Machado
Summary: Solvatochromic dyes, especially Effenberger's dye (ED), have been used to probe the polarity of the medium. Six imine probes inspired by ED were synthesized and characterized, showing positive solvatochromism similar to ED. The study highlights the importance of polarizability in solvation of the dyes.
Article
Chemistry, Physical
Miria C. dos Santos, Francielly T. Souto, Celso R. Nicoleti, Matheus C. Colaco, Giovanni F. Caramori, Vanderlei G. Machado
Summary: Brooker's merocyanine (BM) is a solvatochromic probe with a band in the visible region sensitive to changes in polarity. Inspired by BM, we synthesized four novel dipodal and tripodal solvatochromic dyes (1b-4b) and characterized them using spectroscopic and calorimetric techniques. The dyes showed negative solvatochromism, exhibiting different colors with changes in solvent polarity. Different parameter strategies fitted the experimental data, with HBD acidity of the solvent playing a major role in solvation. Theoretical calculations revealed that the absorption bands in the dyes were due to a π → π* transition, but did not reproduce the experimentally observed negative solvatochromism. Comparing the experimental and theoretical data with literature provided valuable information.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Marcel Munoz, Pablo Rojas, Matias Vidal, Carolina Aliaga, Moises Dominguez
Summary: This study reports the synthesis and spectral behavior of three Brooker's Merocyanine (BM) analogs. The solvatochromic effect of the binding position of the phenolate donor group to the pyridinium acceptor ring and the degree of annulation of the acceptor moiety were investigated. All the dyes exhibited an inverted solvatochromism. The structural modifications modulated the spectral shift ranges and displaced the solvatochromic inversion point towards higher solvent polarities.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Anna Yucknovsky, Benjamin B. Rich, Ariel Westfried, Boaz Pokroy, Nadav Amdursky
Summary: This study focuses on self-propelling droplet systems responsive to pH gradients, using photoacids and photobases for light-stimuli ultrafast response and control. The movement and directionality of self-propelled droplets can be controlled by introducing the photoacid/base in different ways, resulting in a rapid change in surface tension inducing movement. The high versatility and record-breaking ultrafast response to light make these systems highly attractive for various controlled cargo-carrier systems.
ADVANCED MATERIALS INTERFACES
(2021)
Article
Spectroscopy
Felix Y. Telegin, Yuriy S. Marfin
Summary: A simple semiempiric phenomenological approach is developed to quantify the solvent effect on the absorption and emission properties of BODIPYs, based on a new rule describing the linear relationship between the difference and sum of absorption and emission wavenumbers. The approach demonstrates high reliability and advantages compared to traditional methods for analyzing solvatochromism in selected BODIPYs.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Applied
Carlos E. A. de Melo, Celso R. Nicoleti, Misael Ferreira, Miria C. dos Santos, Adrian Kreuz, Felipe S. S. Schneider, Robson da S. Oliboni, Giovanni F. Caramori, Vanderlei G. Machado
Summary: The investigation explored the use of tert-butyl groups in the electron-donor phenolate groups to tune the interactions between the probe and the solvent. The presence of tert-butyl groups increased the lipophilicity of the dyes and hindered hydrogen bonding with hydrogen bond donating solvents. Molecular dynamics simulations demonstrated the hindering effect of tert-butyl groups on hydrogen bonding with methanol and water solvent molecules.
Article
Chemistry, Multidisciplinary
Alexandre Legrand, Li-Hao Liu, Philipp Royla, Takuma Aoyama, Gavin A. Craig, Arnau Carne-Sanchez, Kenji Urayama, Jan J. Weigand, Chia-Her Lin, Shuhei Furukawa
Summary: This study demonstrates the spatiotemporal control of the structures, mechanical properties, and shape of porous soft materials based on metal-organic polyhedra (MOPs) using light and acids as stimuli. By adjusting the acid concentration, the cross-linking between MOPs, size of colloidal particles, density of the network, and ductility and stiffness of the resulting gel can be controlled. Additionally, local triggering of the self-assembly process using dispersed photoacid generator enables precise patterning of the gel into desired shapes, allowing integration into devices for sensing, separation, catalysis, or drug release applications.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Sourav Maiti, Sunayana Mitra, Clinton A. Johnson, Kai C. Gronborg, Sean Garrett-Roe, Paul M. Donaldson
Summary: This study investigates the dynamics of excess protons in a protic ionic liquid using visible pump mid-infrared probe spectroscopy. The findings reveal that proton transfer occurs through preformed hydrogen-bonded complexes, and the protons only diffuse a few solvent shells before recombining.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Ignacio Aburto, Marcel Munoz, Matias Vidal, Carolina Aliaga, Moises Dominguez
Summary: In this study, phenolate-based dyes with a p-connecting system of different lengths were synthesized and their spectral variations in solvents were investigated. The results showed that solvent acidity and polarizability were the main factors influencing the solvatochromic behavior of the dyes. By extending the p-connecting system, the spectral behavior of the dyes shifted towards shorter wavelengths and the position of solvatochromic inversion moved towards higher solvent polarity.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Alexei A. Stuchebrukhov, Ambili Ramanthrikkovil Variyam, Nadav Amdursky
Summary: Proton dissociation kinetics and related geminate recombination can serve as probes for proton migration mechanisms. A simple model was developed and applied to analyze results obtained using a photo-induced proton release probe. The existence of a kinetic phase transition between exponential and power-law kinetic phases was observed in systems with dimensionality greater than 2.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Materials Science, Multidisciplinary
Rika Katakami, Kohei Sato, Akihiro Ogura, Ken-ichi Takao, Yoshiki Iso, Tetsuhiko Isobe
Summary: Red-emitting carbon quantum dots (CQDs) derived from 4,6-diaminoresorcinol dihydrochloride (DAR) were successfully synthesized without the use of autoclaves and catalysts. The CQDs exhibited red photoluminescence with a narrow bandwidth comparable to blue-fluorescent phloroglucinol (PG)-derived CQDs. The red emission was attributed to a weakened quantum-size effect and the presence of electron-donating NH2 groups.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Applied
Kaiming Zhang, Jun Shu, Wendao Chu, Xiaoqiang Liu, Bin Xu, Weidong Jiang
Summary: The newly designed and synthesized DPACP exhibits solvatochromism, aggregation-induced emission (AIE) and mechanofluorochromic (MFC) enhancements. It shows a bathochromic shift in emission wavelength and decreased quantum yield with increasing solvent polarity, as well as AIE behaviors in mixed solvent systems. The molecular structure, intermolecular interactions, and emission properties were investigated, revealing the crucial role of steric hindrance and absence of pi-pi stacking in AIE property, and the disturbance of weak electrostatic interaction in MFC enhancement.
Article
Medicine, General & Internal
Erika Schulte, Frank Petzke, Claudia Spies, Claudia Denke, Michael Schaefer, Norbert Donner-Banzhoff, Ralph Hertwig, Odette Wegwarth
Summary: This study, based on physician self-reporting, reveals that some physicians experience negative emotions when faced with a patient's request for an increase in opioid dosage, which may lead to inappropriate prescribing of strong opioids. Self-awareness of physician emotions is crucial for ensuring responsible, guideline-based long-term opioid prescriptions.
JOURNAL OF CLINICAL MEDICINE
(2022)
Review
Obstetrics & Gynecology
Rick Enste, Patrick Cricchio, Pierre-Yves Dewandre, Thorsten Braun, Christopher O. Leonards, Phil Niggemann, Claudia Spies, Wolfgang Henrich, Lutz Kaufner
Summary: Placenta accreta spectrum (PAS) is a condition where the placenta abnormally adheres to the uterine wall, leading to postpartum hemorrhage and maternal complications. Effective management strategies, such as specialized centers, multidisciplinary teams, novel diagnostics/pharmaceuticals, and innovative surgical/interventional approaches, are crucial.
JOURNAL OF PERINATAL MEDICINE
(2023)
Review
Obstetrics & Gynecology
Rick Enste, Patrick Cricchio, Pierre-Yves Dewandre, Thorsten Braun, Christopher O. Leonards, Phil Niggemann, Claudia Spies, Wolfgang Henrich, Lutz Kaufner
Summary: This two-part review summarizes challenging aspects in the management of placenta accreta spectrum (PAS) and provides evidence-based recommendations to improve management strategies and outcomes.
JOURNAL OF PERINATAL MEDICINE
(2023)
Article
Critical Care Medicine
Claudia Spies, Nicolas Paul, Christine Adrion, Elke Berger, Reinhard Busse, Ben Kraufmann, Ursula Marschall, Simone Rosseau, Claudia Denke, Henning Krampe, Enrico Daehnert, Ulrich Mansmann, Bjoern Weiss
Summary: Supporting intensive care medicine through telehealth improves process quality and patient outcomes. A large-scale randomized controlled trial in Germany found that a telemedical program significantly increased adherence to German quality indicators in the intensive care units. Further research is needed to confirm these results in other healthcare systems.
INTENSIVE CARE MEDICINE
(2023)
Article
Chemistry, Physical
Sebile Isik Buyukeksi, Efe Baturhan Orman, Ahmet Karatay, Nursel Acar Selcuki, Ali Riza Ozkaya, Ayhan Elmali, Bekir Salih, Abdurrahman Sengul
Summary: A new zinc(II)-phthalocyanine compound with hydroxyl groups at the peripheral positions has been synthesized and characterized. The effects of the hydroxyl substituents on the optical and electrochemical properties of the compound were investigated. The compound demonstrated good nonlinear absorption and optical limiting behaviors in tetrahydrofuran. The study provides insight into the potential application of the compound in low-power optical limiting.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Materials Science, Multidisciplinary
Nilufer Kocyigit, Melih Besir Arvas, Sibel Yazar, Nursel Acar-Selcuki, Yucel Sahin, Metin Ozer, Ozer Bekaroglu
Summary: Novel 4, 4'-((((2-(3, 4-dicyanophenoxy)-5-methyl-1, 3-phenylene) bis (methylene)) bis (4-methyl-3, 1-phenylene)) bis (oxy))-bridged ball-type phthalocyanines were synthesized from 4, 4' -((((2-(3, 4-dicyanophenoxy)-5methyl-1, 3-phenylene) bis (methylene)) bis (4-methyl-3, 1-phenylene)) bis (oxy)) diphthalonitrile using appropriate transition metal (II) acetate salts in 2-dimethylaminoethanol. The tris-phthalonitrile precursor was obtained from 3,3'-((2-hydroxy-5-methyl-1,3-phenylene) bis (methylene)) bis (4-methylphenol), and 4-nitrophthalonitrile with the presence of catalyst potassium carbonate in dimethylformamide at 50°C. Structural confirmation of the compounds was carried out using proton-nuclear magnetic resonance, matrix-assisted laser desorption/ionization time-of-flight mass, infrared, and ultraviolet-visible spectroscopic methods. The BTCuPc electrode material exhibited a specific capacitance of 265 F.g 1 at a scan rate of 5 mV.s 1 in 3.0 M KCl aqueous electrolyte. Additionally, a wide operating potential range (1.5 V) was achieved in the aqueous electrolyte.
Article
Medicine, General & Internal
Friederike S. Schuster, Peter Nyvlt, Patrick Heeren, Claudia Spies, Moritz F. Adam, Thomas Schenk, Frank M. Brunkhorst, Gritta Janka, Paul La Rosee, Cornelia Lachmann, Gunnar Lachmann
Summary: This study systematically investigated the differential diagnoses of hyperferritinemia in critically ill adult patients without HLH. It found that sepsis or septic shock, liver disease (except hepatitis), and hematological malignancy are important differential diagnoses. Therefore, quick investigation of differential diagnoses is necessary in hyperferritinemic patients.
JOURNAL OF CLINICAL MEDICINE
(2023)
Article
Health Care Sciences & Services
Gregor Lichtner, Claudia Spies, Carlo Jurth, Thomas Bienert, Anika Mueller, Oliver Kumpf, Vanessa Piechotta, Nicole Skoetz, Monika Nothacker, Martin Boeker, Joerg J. Meerpohl, Falk von Dincklage
Summary: This study aims to collect and analyze the requirements for a system that monitors adherence to evidence-based clinical guideline recommendations in individual patients, and to design and implement a software prototype based on these requirements. The prototype integrates guideline recommendations with individual patient data and demonstrates its utility in treatment recommendations.
JOURNAL OF MEDICAL INTERNET RESEARCH
(2023)
Correction
Medicine, Research & Experimental
Stefan J. Schaller, Joern Kiselev, Verena Loidl, Wilm Quentin, Katrin Schmidt, Rudolf Moergeli, Tanja Rombey, Reinhard Busse, Ulrich Mansmann, Claudia Spies
Review
Medicine, General & Internal
Nicolas Paul, Elena Ribet Buse, Anna-Christina Knauthe, Monika Nothacker, Bjorn Weiss, Claudia D. Spies
Summary: ObjectiveCare bundles are important tools for improving bedside quality of care in the ICU. This study aimed to explore their impact on long-term patient-relevant outcomes. The results showed that the effects of these bundles on long-term outcomes are inconclusive.
Article
Chemistry, Multidisciplinary
Fatih Pekdemir, Abdurrahman Sengul, Oguzhan Akgun, Ferda Ari, Nursel Acar-Selcuki
Summary: The mononuclear coordination compounds with tridentate-coordinated of 4-(6-hydroxyphenyl)-2,6-di(thiazol-2-yl)pyridine were synthesized, characterized, and analyzed. The geometrical parameters, UV/Vis absorption spectra, and infrared vibrational frequencies of the compounds were explored using DFT and TD-DFT methods. The anticancer activities of the compounds were tested on various cancer cell lines, showing potential for further evaluation of their antitumor/anticancer activity.
Article
Critical Care Medicine
Nicolas Paul, Julius J. Grunow, Max Rosenthal, Claudia D. Spies, Valerie J. Page, James Hanison, Brijesh Patel, Alex Rosenberg, Rebecca von Haken, Urs Pietsch, Claudia Schrag, Christian Waydhas, Peter Schellongowski, Elisabeth Lobmeyr, Michael Sander, Sophie K. Piper, Daniel Conway, Andreas Totzeck, Bjoern Weiss
Summary: This study aimed to analyze the impact of a structured educational intervention on the implementation of pain, agitation, and delirium (PAD) assessment. The study found that the PAD evaluation rate significantly increased after the educational program, but the sedation assessment rate did not show a significant change.
NEUROCRITICAL CARE
(2023)
Article
Hematology
Henning Uden, Franziska Buettner, Christian von Heymann, Michael Kraemer, Lutz Kaufner, Gerald Vorderwuelbecke, Sebastian Hardt, Jochen Kruppa, Felix Balzer, Claudia Spies
Summary: The study investigated the association between perioperative allogeneic blood transfusions and postoperative complications in mild and moderate anemic patients undergoing revision total hip surgery. The results showed that moderate anemic patients who received perioperative ABT had a significantly higher risk of complications, while mild anemic patients did not show a significant increase in risk. Both mild and moderate anemic patients had an increased risk of complications when receiving ABT.
TRANSFUSION MEDICINE AND HEMOTHERAPY
(2023)
Article
Multidisciplinary Sciences
Marinus Fislage, Insa Feinkohl, Friedrich Borchers, Tobias Pischon, Claudia D. Spies, Georg Winterer, Norman Zacharias
Summary: This study aimed to investigate the relationship between preoperative thalamic volume and preoperative cognitive impairment (preCI) as well as postoperative cognitive dysfunction at 3 months (POCD). The study found that there was no significant association between preoperative thalamic volume and preCI or POCD, independent of age, sex, and intracranial volume, based on the analysis of 301 patients.
SCIENTIFIC REPORTS
(2023)
Article
Multidisciplinary Sciences
Marinus Fislage, Insa Feinkohl, Friedrich Borchers, Tobias Pischon, Claudia D. Spies, Georg Winterer, Norman Zacharias, BioCog Consortium
Summary: This study aimed to investigate the association between preoperative thalamic volume and both preoperative cognitive impairment (preCI) and postoperative cognitive dysfunction at 3 months (POCD). The results showed that there was no significant association between preoperative thalamic volume and either preCI or POCD.
SCIENTIFIC REPORTS
(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)