Article
Chemistry, Physical
Hao Li, Zhichen Pu, Qiming Sun, Yi Qin Gao, Yunlong Xiao
Summary: Time-dependent density functional theory (TDDFT) is a crucial tool to study excited states of electrons. While TDDFT calculations for spin-conserving excitation have become routine, the application of TDDFT for noncollinear and spin-flip excitations is still a challenge due to numerical instabilities in commonly used noncollinear functionals. To address this problem, our multicollinear approach provides a solution by implementing stable derivatives in noncollinear and spin-flip TDDFT. Prototypical tests are conducted to validate the effectiveness of our approach.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Xing Nie, Michael Filatov, Steven R. Kirk, Samantha Jenkins
Summary: In this study, Ehrenfest Force F(r) trajectories were used to investigate the C-O ring-opening photo-reactions of oxirane, revealing that the torsion of a CH2 group led to pathway preference. The consistency was found from hybrid Ehrenfest Force F(r) trajectories constructed using BCPs and stress tensor eigenvectors.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Neha Choudhury, Ahyun Kim, Minseong Kim, Byeong-Su Kim
Summary: Poly(vinyl chloride) (PVC) is a widely used commodity plastic that is difficult to recycle and often discarded after use, causing environmental concerns. This study presents a mechanochemical degradation process that converts PVC into water-soluble biocompatible products. By introducing oxirane mechanophores into the polymer backbone and applying force, the polymer chain undergoes a ring-opening reaction, leading to the formation of acetals. Hydrolysis of the acetals further breaks down the polymer into low-molecular-weight fragments. This green alternative offers a solution to the environmental issues associated with PVC disposal.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Vishikh Athavale, Hung-Hsuan Teh, Yihan Shao, Joseph Subotnik
Summary: We derive and implement analytic gradients and derivative couplings for TDDFT-1D method, and validate its accuracy by comparing with finite difference values. Furthermore, we demonstrate its capability in locating optimized geometries and minimum-energy crossing points along conical seams.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Organic
Tianyu Zhang, Han Zhuang, Luning Tang, Zhengyu Han, Wengang Guo, Hai Huang, Jianwei Sun
Summary: A novel intramolecular C-C formation process based on catalytic asymmetric oxetane opening by carbon nucleophiles has been developed, allowing for the rapid synthesis of valuable enantioenriched 2,3-dihydrobenzo[b]oxepines under mild conditions with good chemical efficiency and enantioselectivity. The products also serve as useful precursors to other valuable structures.
Article
Multidisciplinary Sciences
Simon Axelrod, Eugene Shakhnovich, Rafael Gomez-Bombarelli
Summary: The authors introduce a diabatic neural network to accelerate excited-state, non-adiabatic simulations of azobenzene derivatives and successfully predict quantum yields for unseen species that are correlated with experiment. The model provides a new approach for fast and accurate virtual screening of photoactive compounds.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Mohd Jumain Jalil, Muhamad Azfar Izzat Aziz, Danial Nuruddin Azlan Raofuddin, Intan Suhada Azmi, Mohamad Heiry Mohd Azmi, Mohd Saufi Md Zaini, Izni Mariah Ibrahim
Summary: This study investigated the effect of catalyst type and loading on the ring opening of epoxide groups using performic acid. The results showed that zeolite catalyst with a loading of 0.2 g achieved the highest conversion of oxirane. Fourier-transform infrared spectroscopy confirmed the impact of the epoxy ring location on the hydroxyl group.
Article
Materials Science, Multidisciplinary
Lin-Ding Yuan, Zhi Wang, Jun-Wei Luo, Alex Zunger
Summary: This study elucidates the spin splitting induced by antiferromagnets (AFM) that does not rely on symmetry breaking or spin-orbit coupling (SOC), providing a broader material base for spin manipulation.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Intan Suhada Azmi, Mohd Zulkipli Ab Kadir, Noor Atiqah Sharif, Danial Nuruddin Azlan Raofuddin, Mohd Jumain Jalil
Summary: The utilization of epoxidized vegetable oil has shown promise in the polymer development market in various chemical industrial sectors. This experiment investigates the efficiency of formic acid to sunflower oil molar ratio and catalyst type in the epoxidation reaction for polyol formation. The optimal conversion to oxirane was achieved at a 41.37% relative conversion within 50 minutes using a 1:1 molar ratio of formic acid to sunflower oil and natural zeolite as a catalyst. The genetic algorithm and MATLAB were used to determine the optimal parameters and implement numerical integration and optimization for the mathematical model. The kinetic rate parameters for epoxidation of palm oil were k(11) = 0.169, k(12) = 33.072, k(2) = 5.244, and k(3) = 3.89 x 10(-5) for the degradation process.
JOURNAL OF ELASTOMERS AND PLASTICS
(2023)
Article
Physics, Multidisciplinary
T. Isdraila, V Baran, M. Colonna, A. Nicolin, M. C. Raportaru, E. Boicu
Summary: The model extends the approach for studying the collective properties of Giant Dipole Resonance, effectively considering the non-uniform density distribution inside the nucleus. The predictions show that Pygmy Dipole Resonance appears as a collective dipolar mode, closely resembling experimentally observed values of the Energy Weighted Sum Rule.
ROMANIAN JOURNAL OF PHYSICS
(2021)
Article
Chemistry, Physical
Jack T. Taylor, David J. Tozer, Basile F. E. Curchod
Summary: Conical intersections are fundamental to understanding ultrafast, nonadiabatic processes in photochemistry. However, accurately calculating potential energy surfaces near conical intersections remains a challenge for popular electronic structure methods. This study focuses on conical intersections between excited electronic states and evaluates the performance of different methods in describing their topology and topography.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Yuliia Bespalko, Marina Sinel'nikova, Elena Shved, Evgeniia Bakhalova
Summary: The study investigates the mechanism by which base catalysts affect the regioselectivity of the ring opening of 2-(chloromethyl)oxirane by benzoic acid, using methods of chemical kinetics and quantum modeling. It was found that the regioselectivity of the ring opening reaction depends on the ratio of A2 mechanisms, S(N)2 and borderline S(N)2 type, with weak nucleophilic base catalysts increasing the contribution of the S(N)2 pathway.
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
(2021)
Review
Chemistry, Multidisciplinary
Spiridoula Matsika
Summary: This review focuses on the electronic structure aspects of nonadiabatic processes, discussing the requirements for describing conical intersections and nonadiabatic couplings, the performance of common excited state methods in describing these effects, and recent developments in expanding methodology and implementing nonadiabatic couplings.
Article
Multidisciplinary Sciences
Ali H. Taqi, Fahema A. Saber
Summary: In this paper, the energy-level schemes and reduced electric transition strengths of neutron-rich tin isotopes are studied using collective models. The low-lying states of the isotopes are described using two-particle operators acting on a correlated core. The Hamiltonian is diagonalized within the model space and the calculated values are compared to experimental data, showing reasonable agreements. Effective charges are also used to account for core polarization effect.
ARO-THE SCIENTIFIC JOURNAL OF KOYA UNIVERSITY
(2023)
Article
Chemistry, Physical
Miquel Huix-Rotllant, Nicolas Ferre
Summary: The article introduces a new ESPF atomic charge operator that overcomes previous drawbacks at virtually no extra computational cost while conserving the total charge. Additionally, the authors demonstrate an efficient and easy-to-implement analytic form for energy, gradient, and hessian.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Woojin Park, Seunghoon Lee, Miquel Huix-Rotllant, Michael Filatov, Cheol Ho Choi
Summary: In this study, the non-radiative relaxation mechanism of photoexcited thymine in the gas phase was investigated using non-adiabatic molecular dynamics simulations. The results support the S-1-trapping mechanism and are quantitatively consistent with recent experiments.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Marc Alias-Rodriguez, Miquel Huix-Rotllant, Coen de Graaf
Summary: The study focuses on the thermal and light-induced high-to-low spin crossover in first row transition metal complexes, providing insights into the mechanisms behind these processes at various time scales. Theoretical methods were used to determine the lifetime of the high-spin state and the main intermediate states coupling the low-spin and high-spin states during the transitions.
FARADAY DISCUSSIONS
(2022)
Article
Chemistry, Multidisciplinary
Marc Alias-Rodriguez, Coen de Graaf, Miquel Huix-Rotllant
Summary: Research shows that xanthone undergoes rapid transitions in a very short period of time, with a sequential mechanism of internal conversion and intersystem crossing processes.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Biochemistry & Molecular Biology
Miquel Huix-Rotllant
Summary: The study investigates the electrostatic effects of methanol and water on thymine's excited states, revealing that solvent molecules define the branching plane of the S0/S1 intersection. The electrostatic embedding TD-DFT/MM method allows for a fast exploration of potential energy surfaces and a qualitative understanding of thymine's photophysics in solvent droplets, despite the incorrect topology of the ground/excited state intersections.
Article
Chemistry, Physical
Woojin Park, Marc Alias-Rodriguez, Daeheum Cho, Seunghoon Lee, Miquel Huix-Rotllant, Cheol Ho Choi
Summary: It is demonstrated that the mixed-reference spin-flip-time-dependent density functional theory (MRSF-TDDFT) can readily achieve the challenging core-hole particle orbital relaxation for core electron spectra, providing high accuracy and practicality.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Multidisciplinary Sciences
Leonardo Barneschi, Emanuele Marsili, Laura Pedraza-Gonzalez, Daniele Padula, Luca De Vico, Danil Kaliakin, Alejandro Blanco-Gonzalez, Nicolas Ferre, Miquel Huix-Rotllant, Michael Filatov, Massimo Olivucci
Summary: In this study, quantum chemical models were used to investigate the fluorescence properties of a set of Archaerhodopsin reporters. It was found that the fluorescence intensity is directly proportional to the stability of an exotic excited-state diradical intermediate. This finding is significant for the search for novel fluorescent rhodopsin variants and the understanding of electrostatic changes that enhance light emission.
NATURE COMMUNICATIONS
(2022)
Article
Multidisciplinary Sciences
Michael Filatov, Marco Paolino, Robin Pierron, Andrea Cappelli, Gianluca Giorgi, Jeremie Leonard, Miquel Huix-Rotllant, Nicolas Ferre, Xuchun Yang, Danil Kaliakin, Alejandro Blanco-Gonzalez, Massimo Olivucci
Summary: The rational engineering of photoresponsive materials, especially light-driven molecular motors, is a challenging task. In this study, a prototype molecular rotary motor capable of completing an entire revolution using sequential absorption of two photons is successfully prepared using structure-related design rules. The rotation mechanism is characterized using non-adiabatic dynamics simulations and transient absorption spectroscopy measurements. The results demonstrate the efficient rotation of the motor and a high quantum efficiency, indicating prospects to overcome operational limitations of traditional designs.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Simone Bonfrate, Nicolas Ferre, Miquel Huix-Rotllant
Summary: Hybrid quantum mechanics/molecular mechanics (QM/MM) models are effective for studying biological macromolecules. However, they are often too time-consuming for general application to biological systems in solution. In this study, a simple and efficient electrostatic embedding QM/MM model in periodic boundary conditions (PBC) is proposed, which successfully reproduces the experimental absorption maximum in a model for Arabidopsis thaliana cryptochrome 1 with approximately 93,000 atoms.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Miquel Huix-Rotllant, Karno Schwinn, Vladimir Pomogaev, Maryam Farmani, Nicolas Ferre, Seunghoon Lee, Cheol Ho Choi
Summary: The photochemistry of nucleobases is influenced by the electrostatic environment. A new method combining MRSF-TDDFT with electrostatic embedding QM/MM was developed to accurately describe the electronic structure of nucleobases. This method was applied to study the solvation effects on thymine photochemistry in water and thymine dimers in DNA, revealing new photochemical pathways in the latter.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Correction
Multidisciplinary Sciences
Michael Filatov (Gulak), Marco Paolino, Robin Pierron, Andrea Cappelli, Gianluca Giorgi, Jeremie Leonard, Miquel Huix-Rotllant, Nicolas Ferre, Xuchun Yang, Danil Kaliakin, Alejandro Blanco-Gonzalez, Massimo Olivucci
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Giovanni Li Manni, Ignacio Fdez. Galvan, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-Gonzalez, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdan, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuellar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickael G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferre, Michael Filatov (Gulak), Laura Gagliardi, Marco Garavelli, Leticia Gonzalez, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krosnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo Lopez Rios, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Morchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuan, Thies Romig, Arta Anushirwan Safari, Aitor Sanchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Marti, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sorensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voss, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, Roland Lindh
Summary: This article describes the developments of the open-source OpenMolcas chemistry software environment since spring 2020, focusing on the novel functionalities in the stable branch and interfaces with other packages. These developments cover a wide range of topics in computational chemistry and provide an overview of the chemical phenomena and processes that OpenMolcas can address.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Gustavo Cardenas, Vincent Ledentu, Miquel Huix-Rotllant, Massimo Olivucci, Nicolas Ferre
Summary: The ARM+MEM protocol incorporates all relevant protonation microstates to provide a more accurate modeling of rhodopsins' absorption spectrum. By simulation on a toy model and Anabaenasensory rhodopsin, it is confirmed that considering multiple microstates improves the description of the absorption spectrum.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Leonardo Barneschi, Danil Kaliakin, Miquel Huix-Rotllant, Nicolas Ferre, Michael Filatov(Gulak), Massimo Olivucci
Summary: This study compares the performance of different electronic structure methods and implementation of the spin-restricted ensemble-referenced Kohn-Sham (REKS) method. The results show that REKS method behaves differently in some systems compared to other methods, which can be attributed to the effect of the employed density functional approximation.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Roger-Charles Tissier, Baptiste Rigaud, Pierre Thureau, Miquel Huix-Rotllant, Maguy Jaber, Nicolas Ferre
Summary: Three anthraquinone-based chromophores were compared based on their experimental and computed NMR and UV-visible light absorption spectra, showing that proton chemical shifts and UV-visible absorption spectra can be accurately reproduced even in the presence of hydrogen bonding or impurities. The nature and importance of vibronic couplings vary among the three molecules, despite their differences in the number of hydroxyl groups.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(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)