Article
Psychology, Multidisciplinary
Christin Camia, Rida Zafar
Summary: Autobiographical meaning making can support the sense of self-continuity in refugees, but if refugees experience many continuing stressors in addition to forced displacement, this process is associated with higher self-discontinuity and greater psychological distress.
FRONTIERS IN PSYCHOLOGY
(2021)
Article
Physics, Fluids & Plasmas
Roi Holtzman, Marco Giulini, Raffaello Potestio
Summary: In complex systems, we identify the degrees of freedom that mainly determine the system behavior and quantify the information content preserved by them using statistical information measures. Our method is general and has been shown effective through applications on diverse systems.
Article
Business
Yeun Joon Kim, Soo Min Toh, Sooyun Baik
Summary: This review analyzes research on culture creation and change through the lens of functionality and leadership perspectives. It summarizes past studies, discusses future research agendas, and addresses methodological limitations while proposing possible solutions.
JOURNAL OF MANAGEMENT
(2022)
Article
Psychology, Multidisciplinary
Achim Peters, Mattis Hartwig, Tobias Spiller
Summary: According to the free energy principle, sentient beings strive to minimize surprise or uncertainty. Psychosocial stress is defined as a state of heightened expected surprise or uncertainty, and individuals attempt to reduce uncertainty through an uncertainty resolution program (URP). Habituation to stress reduces uncertainty, while toxic stress increases it.
FRONTIERS IN PSYCHOLOGY
(2022)
Article
Psychology, Multidisciplinary
Mattis Hartwig, Anjali Bhat, Achim Peters
Summary: This paper explores the explanation and modeling of stress habituation based on the free energy principle. The study introduces adaptation priors and goal priors to simulate the habituation behavior. The findings indicate that habituation minimizes free energy by reducing the precision of goal priors, leading to the attenuation of the stress response.
FRONTIERS IN PSYCHOLOGY
(2022)
Article
Green & Sustainable Science & Technology
Tessa de Geus, Flor Avelino, Marta Struminska-Kutra, Magdalena Pitzer, Julia M. Wittmayer, Lara Hendrikx, Vaishali Joshi, Naomi Schrandt, Linda Widdel, Maria Fraaije, Marfuga Iskandarova, Sabine Hielscher, Karoline Rogge
Summary: This paper presents a conceptual and methodological framework that develops a better understanding of power dynamics in sustainability transitions, specifically in the context of social innovation in energy transitions. Through a collaborative and transdisciplinary research design, different theoretical conceptualisations of power were translated into actionable knowledge. The researchers, policy workers, and practitioners developed and tested the Transformative Power Lab approach, resulting in a 'Power Guide' that explores power dynamics in sustainability transitions. The insights gained from this process suggest that transdisciplinary and action-oriented approaches in sustainability transition studies can benefit from this approach and potentially further develop it.
SUSTAINABILITY SCIENCE
(2023)
Article
Chemistry, Physical
Pavel Kriz, Jan Beranek, Vojtech Spiwok
Summary: In this article, a method to estimate the uncertainty (confidence intervals and standard errors) of free energy differences calculated by molecular simulations is demonstrated. The widths of confidence intervals and standard errors can be calculated solely from temperature and the number of transitions between states. Uncertainty (95% confidence interval) lower than +/- 1 kcal/mol can be achieved by a simulation with four forward and four reverse transitions. For a two-state Markovian system, the confidence interval is exact, regardless the number of transitions.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Computer Science, Interdisciplinary Applications
Martin Reinhardt, Helmut Grubmueller
Summary: Gradients in free energies are important in physical and biochemical systems, and predicting free energy differences accurately is crucial. The VI method, which utilizes uncorrelated sampling, provides optimal accuracy and has been implemented into the GROMACS MD software package. A variant of VI that avoids numerical instabilities has also been developed, allowing for the use of non-pairwise potential forms in the literature.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Energy & Fuels
Mariana Huskinson, Antonio Galiano-Garrigos, Angel Benigno Gonzalez-Aviles, M. Isabel Perez-Millan
Summary: Improving the energy performance of existing buildings is a key strategy to reduce global energy costs, with passive measures and BIM tools assisting in finding solutions. Spain has implemented a BIM tool for global analysis, compared to the official energy performance evaluation tool released in 2018, revealing discrepancies between simulation and reality.
Article
Physics, Multidisciplinary
Shigenori Tanaka, Toshihito Umegaki, Akihiro Nishiyama, Hirotaka Kitoh-Nishioka
Summary: This study proposes a quantum-mechanical framework for describing the dynamics of human decision making, considering the interactions between decision makers' open quantum system and the surrounding environment. The temporal evolution of the quantum system is described using the time-dependent density matrix, allowing for the evaluation of thermodynamic functions and population dynamics. The study also observes quantum coherence and interference effects in the Prisoner's Dilemma problem.
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Lei Wang, Jeffrey J. Hoyt
Summary: The solid-liquid interfacial free energy (gamma(0)) for the B2-liquid interface in the Cu-Zr system was computed, showing an atypical increase as temperature is lowered. This unique temperature dependence of gamma(0) is suggested to be a hallmark of an easy glass forming alloy.
Article
International Relations
Rachel Myrick, Jeremy M. Weinstein
Summary: When researching the effectiveness of human rights diplomacy, it is important to understand the intersection of public and private diplomacy. Public pressure can resolve deadlock within foreign policy bureaucracy, enabling private diplomacy and specific inducements to ultimately secure the release of political prisoners.
INTERNATIONAL ORGANIZATION
(2022)
Article
Chemistry, Physical
Futianyi Wang, Ronald G. Larson
Summary: Molecular dynamics simulations were used to study the structure and thermodynamics of cationic surfactant with fatty alcohol in excess water, forming stable emulsions. Lateral pressure and temperature scans were utilized to drive reversible phase changes and understand the free energy difference. The method can be widely applicable to other bilayers to identify molecular properties that control interdigitation and other bilayer properties.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Biochemistry & Molecular Biology
Shaobo Zhang, Xiaolei Fan, Alpeshkumar K. Malde, Robert G. Gilbert
Summary: This study used molecular dynamics simulations and free energy calculations to predict the binding of different GBSSI mutants to amylose fragments and to predict the effects of mutations on enzyme activity. It was found that mutants with negative binding energy are more likely to have higher enzyme activity and amylose content. This research is helpful in the development of grains with improved functional properties.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Chemistry, Physical
Alexander D. Wade, Agastya P. Bhati, Shunzhou Wan, Peter Coveney
Summary: The binding free energy between a ligand and its target protein is crucial in the drug discovery process. This study examines the reproducibility of computing alchemical relative binding free energies across different molecular dynamics packages and free energy estimators. The results show good agreement between packages, indicating their consistency in calculating binding free energies.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Medicinal
Olaia Marti-Mari, Belen Martinez-Gualda, Sofia de la Puente-Secades, Alberto Mills, Ernesto Quesada, Rana Abdelnabi, Liang Sun, Arnaud Boonen, Sam Noppen, Johan Neyts, Dominique Schols, Maria-Jose Camarasa, Federico Gago, Ana San-Felix
Summary: A new generation of potent human immunodeficiency virus (HIV) and EV-A71 entry inhibitors has been described, with the most effective derivative showing superior anti-HIV potency and higher affinity for the viral gp120. This compound interacts with the tip and base of the gp120 V3 loop, supporting its potential as a useful prototype for anti-HIV/EV71 drug development.
JOURNAL OF MEDICINAL CHEMISTRY
(2021)
Article
Chemistry, Medicinal
Alejandro Revuelto, Isabel Lopez-Martin, Hector de Lucio, Juan Carlos Garcia-Soriano, Nicola Zanda, Sonia de Castro, Federico Gago, Antonio Jimenez-Ruiz, Sonsoles Velazquez, Maria-Jose Camarasa
Summary: By disrupting protein-protein interactions at the dimer interface of Leishmania infantum TryR, researchers have developed a novel series of small-molecule-peptide conjugates that show good inhibitory effects on both enzyme activity and dimerization.
Article
Chemistry, Medicinal
Hector de Lucio, Javier Garcia-Marin, Patricia Sanchez-Alonso, Juan Carlos Garcia-Soriano, Miguel Angel Toro, Juan J. Vaquero, Federico Gago, Ramon Alajarin, Antonio Jimenez-Ruiz
Summary: In this study, fifteen pyridazino-pyrrolo-quinoxalinium salts were synthesized and tested for their antiprotozoal activity against Leishmania infantum amastigotes. Eleven of them showed potent leishmanicidal activity with low toxicity against human cells. Compounds 3b and 3f were identified as potent inhibitors of the oxidoreductase activity of the essential enzyme trypanothione disulfide reductase (TryR).
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Nadja K. Singer, Pedro A. Sanchez-Murcia, Margot Ernst, Leticia Gonzalez
Summary: This study investigates the molecular and electronic mechanism of a fluorescein-based imaging probe that targets the human GABA(A) receptor. The probe undergoes a conformational change upon binding to the receptor, leading to turn-on emission. This effect is only observed for a specific form of the probe, which also exhibits the strongest binding to the GABA(A) receptor.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Correction
Multidisciplinary Sciences
D. P. Gavin, F. J. Reen, J. Rocha-Martin, I. Abreu-Castilla, D. F. Woods, A. M. Foley, P. A. Sanchez-Murcia, M. Schwarz, P. O'Neill, A. R. Maguire, F. O'Gara
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Multidisciplinary
Nadja K. Singer, Pedro A. Sanchez-Murcia, Margot Ernst, Leticia Gonzalez
Summary: This study reveals the molecular and electronic mechanism of a fluorescein-based imaging probe that can exhibit turn-on emission on the human GABA(A) receptor. The probe undergoes a conformational change upon binding to the receptor, resulting in emission. Interestingly, this effect is only observed for a specific conformation of the probe, which is also the strongest binder to the GABA(A) receptor.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Medicinal
Olaia Marti-Mari, Belen Martinez-Gualda, Irene Fernandez-Barahona, Alberto Mills, Rana Abdelnabi, Sam Noppen, Johan Neyts, Dominique Schols, Maria-Jose Camarasa, Fernando Herranz, Federico Gago, Ana San-Felix
Summary: Recently, we have discovered a novel family of compounds that are smaller in size and possess dual anti-HIV and anti-EV71 activities. Some of the derivatives showed greater potency and selectivity against HIV-1, HIV-2, and EV-A71 compared to the prototype compound AL-470. A fluorescent probe exhibited specific tropism for the intestines and lungs, which are important niches for the human microbiome in health and disease.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Chemistry, Medicinal
Sonia De Castro, Annelies Stevaert, Miguel Maldonado, Adrien Delpal, Julie Vandeput, Benjamin Van Loy, Cecilia Eydoux, Jean-Claude Guillemot, Etienne Decroly, Federico Gago, Bruno Canard, Maria-Jose Camarasa, Sonsoles Velazquez, Lieve Naesens
Summary: There is a need for novel antiviral concepts to control SARS-CoV-2 infection. A class of 1,4,4-trisubstituted piperidines have shown promising anti-coronavirus activity. Several analogues were synthesized and evaluated, and four molecules demonstrated micromolar activity against SARS-CoV-2. These compounds were found to inhibit the main protease (M-pro) of SARS-CoV-2, suggesting they could serve as non-covalent inhibitors for further development.
Article
Chemistry, Medicinal
Mercedes Alcon-Calderon, Hector de Lucio, Juan Carlos Garcia-Soriano, Alejandro Revuelto, Sonia de Castro, Celia Lopez-Gutierrez, Ana San-Felix, Ernesto Quesada, Federico Gago, Maria-Jose Camarasa, Antonio Jimenez-Ruiz, Sonsoles Velazquez
Summary: Redox homeostasis in trypanosomatids is maintained by the essential dithiol molecule trypanothione, which is synthesized by TryS and reduced by TryR. Inhibitors of TryS have been identified and their binding modes elucidated. Compound 5 shows the highest leishmanicidal activity against intracellular amastigotes.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Chemistry, Medicinal
Hector de Lucio, Alejandro Revuelto, Alejandra A. Carriles, Sonia de Castro, Sonia Garcia-Gonzalez, Juan Carlos Garcia-Soriano, Mercedes Alcon-Calderon, Pedro A. Sanchez-Murcia, Juan A. Hermoso, Federico Gago, Maria-Jose Camarasa, Antonio Jimenez-Ruiz, Sonsoles Velazquez
Summary: N-methylation of triazole-phenyl-thiazole dimerization disruptors led to potent inhibitors against Leishmania infantum trypanothione disulfide reductase (LiTryR), targeting different binding sites. Subtle structural changes modified their mechanism of action, resulting in improved potency and selectivity against the parasite.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Maria Angela Oliva, Federico Gago, Shinji Kamimura, J. Fernando Diaz
Summary: Microtubules are cellular machines with essential functions in cell shape, division, and intracellular transport. They are regulated chemically through GTP binding and hydrolysis, resulting in a cascade of structural changes known as MT maturation. Traditional structural biology methods, such as crystallography and cryo-electron microscopy, can be complemented by time-resolved fiber diffraction and computational modeling to gain a better understanding of MT assembly and dynamics. Studies on structurally similar tubulins from prokaryotes can also contribute novel insights.
Article
Biochemistry & Molecular Biology
Olaia Marti-Mari, Rana Abdelnabi, Dominique Schols, Johan Neyts, Maria-Jose Camarasa, Federico Gago, Ana San-Felix
Summary: AL-471 is a potent inhibitor of HIV and EV-A71 entry, and our research group has made further improvements on it. The antiviral activity of the compounds seems to be largely independent of the Trp stereochemistry and is dependent on both the Trp unit and the distal isophthalic moiety. One derivative, 23 (AL-534), with the shortest alkyl urea linkage, showed subnanomolar potency against different EV-71 clinical isolates.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Medicinal
Daniel Platero-Rochart, Tatyana Krivobokova, Michael Gastegger, Gilbert Reibnegger, Pedro A. Sanchez-Murcia
Summary: The prediction of enzyme activity is a major challenge in the field of catalysis. Computer-aided methods can simulate the reaction mechanism at the atomic level, but they are expensive for large-scale use in protein engineering campaigns. Machine learning methods can assist in generating predictive-decision models.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Physical
Gerald Platzer, Aleksandra L. Ptaszek, Jark Boettcher, Julian E. Fuchs, Leonhard Geist, Daniel Braun, Darryl B. Mcconnell, Robert Konrat, Pedro A. Sanchez-Murcia, Moriz Mayer
Summary: The availability of high-resolution 3D structural information is vital in the study of guest-host systems in various fields. In drug discovery, this information is routinely used to establish and validate structure-activity relationships. This study highlights the usefulness of ligand H-1 NMR chemical shift information in combination with a QM/MM MD workflow for generating protein-ligand ensembles that accurately reproduce solution structural data.
Article
Chemistry, Organic
Alberto Mills, Federico Gago
Summary: Ozogamicin, a calicheamicin derivative, selectively targets several types of leukemia cells through tailor-made immunoconjugates, resulting in cell death by double-strand cleavage. The use of calicheamicin epsilon has shown that these sophisticated molecules can cause bending in DNA oligonucleotides, ultimately affecting their circularization ratio. Modeling and simulation of DNA constructs with high and low affinity target sites have shed light on the structural distortions induced by calicheamicin epsilon and provided insights into the preferred structural and dynamic features associated with DNA target selection by calicheamicins.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2021)
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)