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
Chemistry, Analytical
Daniel Petrovszki, Szilvia Krekic, Sandor Valkai, Zsuzsanna Heiner, Andras Der
Summary: Integrated optics (IO) focuses on manufacturing circuits for faster data transfer and processing based on optical principles. The main challenge in IO is finding materials with proper nonlinear optical characteristics for active components in circuits and exploring the use of biological materials, such as the photoactive yellow protein (PYP). This study demonstrates the all-optical switching capabilities of PYP films in combination with an IO Mach-Zehnder interferometer (MZI) and explores the potential applications of PYP in future IO systems.
Article
Chemistry, Multidisciplinary
Ziyue Yang, Maghesree Chakraborty, Andrew D. White
Summary: The study utilizes graph neural networks (GNNs) for NMR chemical shift prediction, accurately capturing important chemical shift phenomena such as hydrogen bonding-induced downfield shift and shifts of organic molecules. These GNN models do not require feature engineering, only data training, yet are as accurate as previous empirical protein NMR models.
Article
Chemistry, Physical
Pablo A. Unzueta, Chandler S. Greenwell, Gregory J. O. Beran
Summary: The study demonstrates the higher accuracy obtained through machine learning for predicting chemical shieldings, with errors significantly lower than those expected for DFT. Machine learning models also show promising results in predicting experimental NMR chemical shifts in drug molecules. Furthermore, the ability to estimate uncertainty based on variations within the neural network ensemble is assessed.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Applied
Paterne Nahimana, Ines Bouaicha, Christine Chene, Gaoussou Karamoko, Mustapha Missbah El Idrissi, Khadija Bakhy, Hanaa Abdelmoumen, Christophe Blecker, Romdhane Karoui
Summary: This study investigates the structure, physico-chemical and functional properties of yellow lupin isolate protein obtained by different processes. The defatting process modifies the physical, structural and functional characteristics of lupin protein isolates. The defatting process improves the emulsifying stability and changes the particle size and viscosity of the protein isolates.
Article
Biochemistry & Molecular Biology
Utana Umezaki, Miu Hatakenaka, Kana Onodera, Hiroto Mizutani, Suhyang Kim, Yusuke Nakasone, Masahide Terazima, Yoshifumi Kimura
Summary: This study investigated the photoexcitation dynamics of a photoactive yellow protein dissolved in hydrated choline dihydrogen phosphate through transient absorption and transient grating spectroscopy. The photocyclic reaction of the protein in this ionic liquid was similar to that in the buffer solution, but the structural change during the photocycle was different. The suppression of the known change in protein diffusion coefficient in high concentrations of [ch][dhp] may be attributed to stabilization of the secondary structure.
Article
Biochemistry & Molecular Biology
Szilvia Krekic, Mark Mero, Michel Kuhl, Kannan Balasubramanian, Andras Der, Zsuzsanna Heiner
Summary: Chiral and achiral vibrational sum-frequency generation (VSFG) spectroscopy was conducted to investigate the interfacial structure of PYP adsorbed on PEI and PGA surfaces. The results showed that PGA surfaces exhibited a random coil structure with a small number of β(2)-fibrils. Adsorption on surfaces with opposite charges showed similar achiral spectra for PYP, but the VSFG signal intensity increased for PGA compared to PEI, indicating enhanced adsorption for PGA. Both the backbone and side chains of PYP induced significant changes to chiral and achiral VSFG spectra. Decreasing ambient humidity led to a loss of tertiary structure and a re-orientation of FF-helices, as evidenced by a strongly blue-shifted chiral amide I band and a shoulder at 1654 cm(-1) for the fi-sheet structure.
Article
Chemistry, Physical
Stefan Adrian F. Nastase, Yiru Ye, Teng Li, Sang -Ho Chung, Javier Ruiz-Martinez, Abhishek Dutta Chowdhury, Luigi Cavallo
Summary: Zeolites are widely used and researched in various reaction processes. Understanding the reaction mechanisms involved has been a long-term challenge, but computational simulations analyzing 13C chemical shifts of different compounds have proven useful.
JOURNAL OF CATALYSIS
(2023)
Article
Chemistry, Physical
Slavko Radenkovic, Sladana Dordevic
Summary: This study explored the relationship between NICS indices and bond current strengths in 43 monocyclic aromatic molecules, revealing linear correlations between certain indices and bond current strengths while also noting lack of correlation between others.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Wanhao Cai, Jakob T. Bullerjahn, Max Lallemang, Klaus Kroy, Bizan N. Balzer, Thorsten Hugel
Summary: In this study, stereographic force spectroscopy was established to investigate the single-bond strength at different pulling angles. The results showed that the bond strength increased with increasing pulling angle, indicating a mechanical anisotropy of the chemical bond.
Article
Chemistry, Physical
Sruthy K. Chandy, Krishnan Raghavachari
Summary: This study developed a random forest machine learning model for predicting chemical shifts of nucleic acids. The model showed excellent performance in predicting chemical shifts despite the presence of nonstandard structures, and both structural and electronic descriptors were found to be critical for reliable predictions.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
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
Chemistry, Medicinal
Kexin Zhang, Kyrillos Abdallah, Pujan Ajmera, Kyle Finos, Andrew Looka, Joseph Mekhael, Aaron T. Frank
Summary: CS-Annotate is a tool that annotates structural features in RNA using assigned NMR chemical shifts, utilizing a multitask deep learning model to classify solvent exposure, base-stacking and -pairing status, and conformation of individual RNA residues from their chemical shift fingerprint. The classifier was trained and tested, demonstrating its application to a model RNA system, and can be accessed through the SMALTR Science Gateway.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Chemistry, Physical
Marc de Wergifosse, Pierre Beaujean, Stefan Grimme
Summary: This work presents the theoretical background and a new method for evaluating two-photon absorption cross-sections, and demonstrates its effectiveness through benchmarking against experimental data for large molecules and fluorescent proteins.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Inorganic & Nuclear
Julius B. Stueckrath, Thomas Gasevic, Markus Bursch, Stefan Grimme
Summary: A new benchmark set SnS51 is proposed for evaluating Sn-119 NMR chemical shifts, covering 51 unique shifts of 50 tin compounds. The study recommends spin-orbit relativistic methods combined with specific functionals to achieve accurate predictions, and an empirical linear scaling correction is suggested for further improvement.
INORGANIC CHEMISTRY
(2022)
Article
Biophysics
Yurema Teijeiro-Gonzalez, Alessandro Crnjar, Andrew J. Beavil, Rebecca L. Beavil, Jakub Nedbal, Alix Le Marois, Carla Molteni, Klaus Suhling
Summary: The study successfully investigated and interpreted homo-FRET between fluorescent proteins using a combination of time- and polarization-resolved fluorescence spectroscopy with molecular dynamics simulations, providing a powerful tool and new method for research in this field.
BIOPHYSICAL JOURNAL
(2021)
Article
Chemistry, Physical
Hossein Yadegari, Mohamed A. Koronfel, Kang Wang, Daisy B. Thornton, Ifan E. L. Stephens, Carla Molteni, Peter D. Haynes, Mary P. Ryan
Summary: The study reports direct detection and dissociation of specific crystallographic phases in lithiated graphite, confirming the impact of local strain on the graphite lattice during lithium intercalation/deintercalation process. The findings reveal new graphene-like characteristics in lithiated graphite under deep charged condition due to the induced strain by inserted lithium. Additionally, the study provides a simple experimental tool to measure induced strain in the graphite structure under full intercalation conditions.
ACS ENERGY LETTERS
(2021)
Article
Biochemistry & Molecular Biology
Matteo Capone, Daniele Narzi, Leonardo Guidoni
Summary: This study characterized the events occurring in the last sector of the catalytic cycle of water oxidation in Photosystem II, revealing that oxygen release is the rate-limiting step and water insertion is coupled with proton transfer.
Article
Chemistry, Physical
Francesco Benfenati, Guglielmo Mazzola, Chiara Capecci, Panagiotis Kl Barkoutsos, Pauline J. Ollitrault, Ivano Tavernelli, Leonardo Guidoni
Summary: nu-VQE is a modified quantum computing algorithm for electronic structure optimization, using a nonunitary operator to simplify the wave function ansatz and achieve better results on noisy quantum computers. The method shows a significant improvement in accuracy compared to traditional VQE methods, with an order of magnitude reduction in absolute energy error.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Multidisciplinary
Giovanna M. A. Rogati, Chiara Capecci, Enza Fazio, Scolastica Serroni, Fausto Puntoriero, Sebastiano Campagna, Leonardo Guidoni
Summary: The structure of a decanuclear dendrimer based on Ru(II) polypyridine subunits, suitable for artificial photosynthesis as a light-harvesting species, has been investigated through computer modeling. Molecular dynamics and quantum mechanics simulations were used to study the stability of possible isomers of each monomer, revealing a prevalence of MER isomerism in the central core. Additionally, the self-aggregation of the dendrimer and the distribution of counterions around the complexes were investigated using Molecular Dynamics in both implicit and explicit acetonitrile solution, suggesting a self-aggregation mechanism for the dendrimers.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Physical
Magd Badaoui, Pedro J. Buigues, Denes Berta, Gaurav M. Mandana, Hankang Gu, Tamas Foldes, Callum J. Dickson, Viktor Hornak, Mitsunori Kato, Carla Molteni, Simon Parsons, Edina Rosta
Summary: In this study, computational methods were used to determine drug residence times and identify key structural features of inhibitors. The researchers proposed a novel algorithm and developed a machine learning model, which showed potential in predicting unbinding rates and identifying key ligand-protein interactions. The method was tested using CDK2 inhibitors, and important interactions for improving residence times were identified.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Leonardo Ratini, Chiara Capecci, Francesco Benfenati, Leonardo Guidoni
Summary: The study introduces a modified VQE method named WAHTOR, which adapts the form of the molecular Hamiltonian to the circuit ansatz through an optimization procedure, making it more flexible. The method has been successfully applied to simulations of small molecules, demonstrating advantages over traditional VQE methods, being less dependent on circuit topology and less likely to be trapped in high-energy local minima.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Plant Sciences
Anna Scortica, Matteo Capone, Daniele Narzi, Mario Frezzini, Valentina Scafati, Moira Giovannoni, Francesco Angelucci, Leonardo Guidoni, Benedetta Mattei, Manuel Benedetti
Summary: This study demonstrates that plant cells secrete OGOX to protect themselves from pathogenic microorganisms during infection. The activity of OGOX is influenced by pH, with alkaline conditions promoting its oxidizing activity and enhancing the defense function of the plant cell wall by altering the hydrolyzing potential of OGs.
PLANT PHYSIOLOGY AND BIOCHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Kang Wang, Carla Molteni, Peter D. Haynes
Summary: This paper investigates the effect of size on the vibrational modes and frequencies of nanoparticles, with a focus on rutile TiO2. Using a newly developed method, it is found that nanoparticles above a critical size exhibit unstable localized modes under specific conditions. The characteristic localization length and decomposition with respect to bulk phonons are also calculated. These localized soft modes may play a role in initiating coherent structural phase transformations in small nanoparticles above a critical size.
Article
Plant Sciences
Mario Frezzini, Anna Scortica, Matteo Capone, Daniele Narzi, Manuel Benedetti, Francesco Angelucci, Benedetta Mattei, Leonardo Guidoni
Summary: OGOX1 is an enzyme that oxidizes pectin fragments (OGs) and releases H2O2, thereby reducing the activity of OGs. Molecular dynamics simulations and enzyme kinetics studies have revealed the molecular determinants of OGOX1 that are responsible for binding OGs of different lengths. The results suggest that the binding between OGOX1 and OG5 is the most stable, with salt-bridge interactions stabilizing the optimal conformation of OG5 for efficient oxidation by the enzyme.
PLANT PHYSIOLOGY AND BIOCHEMISTRY
(2023)
Article
Multidisciplinary Sciences
Paul Greife, Matthias Schoenborn, Matteo Capone, Ricardo Assuncao, Daniele Narzi, Leonardo Guidoni, Holger Dau
Summary: Photosynthesis stores solar energy in chemical form, which supports life on Earth. The splitting of water at the manganese cluster of photosystem II during photosynthesis has resulted in an oxygen-rich atmosphere. This study reveals the crucial stage of oxygen formation in photosynthesis and its mechanistic role.
Article
Chemistry, Physical
Gianluca Parisse, Daniele Narzi, Benny Danilo Belviso, Vito Capriati, Rocco Caliandro, Massimo Trotta, Leonardo Guidoni
Summary: Deep eutectic solvents (DESs) are versatile solvents that can be manipulated to improve the performance of biomolecules. A recent study has investigated the effects of hydrated DESs on protein dynamics using molecular dynamics simulations. The results show that DESs can restrict protein motion and increase the overall structural rigidity. Furthermore, specific interactions between DES components and protein residues have been identified, suggesting the potential for protein crystallization in the presence of hydrated DESs.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Jihong Shi, Maxwell Fulford, Hui Li, Mariam Marzook, Maryam Reisjalali, Matteo Salvalaglio, Carla Molteni
Summary: This study investigates the pre-melted quasi-liquid layers (QLLs) on ice surfaces using molecular dynamics simulations. The results show that different order parameters give qualitatively similar trends for the behaviors of the QLLs with temperature. The thickness of the QLLs on the ice surface increases gradually as the temperature increases.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Daniele Narzi, Leonardo Guidoni
Summary: This study used classical Molecular Dynamics simulations to characterize the structural and dynamic features of apo PSII, revealing that not all residues acting as Mn ligands are pre-organized prior to Mn4Ca formation and previous local conformational changes are required to bind the first Mn ion.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Giovanna M. A. Rogati, Chiara Capecci, Enza Fazio, Scolastica Serroni, Fausto Puntoriero, Sebastiano Campagna, Leonardo Guidoni
Summary: The study investigated a decanuclear photo- and redox-active dendrimer based on Ru(II) polypyridine subunits using computer modelling. It was found that the stability of the dendrimer is governed by the steric constrains originated by the multimetallic assembly rather than the stability of the individual monomers. Additionally, molecular dynamics analysis showed a self-aggregation mechanism of Ru10. The results provide new insights for the design and development of light-harvesting multicomponent species for artificial photosynthesis.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
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)