Article
Chemistry, Multidisciplinary
Jordi Poater, Clara Vinas, David Olid, Miquel Sola, Francesc Teixidor
Summary: Benzene and pyrene can be synthetically linked to [o-COSAN](-) while maintaining their aromaticity, while naphthalene and anthracene are extruded in the same reaction. The number of Clar's pi-sextets determines whether extrusion is favorable or not. Thus, Clar provides the answer to the extrusion of attached polycyclic aromatic hydrocarbons to [o-COSAN](-).
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Review
Chemistry, Physical
Mercedes Alonso, Tom Bettens, Jochen Eeckhoudt, Paul Geerlings, Frank De Proft
Summary: Mechanochemistry has undergone a renaissance in recent years, with a remarkable interplay between theory and experiment at the molecular level. Quantum mechanochemistry has incorporated various quantum-chemical methods to investigate the impact of external mechanical forces on molecular properties. This contribution provides an overview of recent work on quantum mechanochemistry, covering fundamental topics on reactivity descriptors and applied topics on molecular force probes and stereoselectivity tuning.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Engineering, Biomedical
Stefano Massardi, Kristin Briem, Jan F. Veneman, Diego Torricelli, Juan C. Moreno
Summary: This paper presents a vocabulary of terms aiming to create a common understanding among experts in the wearable robots (WRs) community. The vocabulary has been validated through focus group discussions and an online survey, showing strong acceptance and usefulness.
JOURNAL OF NEUROENGINEERING AND REHABILITATION
(2023)
Article
Computer Science, Artificial Intelligence
Eran Dahan, Yosi Keller
Summary: This work proposes a deep learning-based approach for kin verification with a unified multi-task learning scheme, effectively utilizing small training sets. It introduces a novel method for fusing kin images embeddings and an adaptive sampling scheme to address the imbalance in datasets. Experimental results demonstrate its superiority over contemporary state-of-the-art kin verification results on various datasets.
IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE
(2021)
Article
Computer Science, Artificial Intelligence
Alaa Maalouf, Gilad Eini, Ben Mussay, Dan Feldman, Margarita Osadchy
Summary: The limitation of coresets in practical applications has led to the proposal of a learning-based algorithm for their construction, which has shown to yield better results in experiments. This new approach offers a solution to the limitations of traditional coresets.
IEEE TRANSACTIONS ON NEURAL NETWORKS AND LEARNING SYSTEMS
(2022)
Article
Chemistry, Multidisciplinary
Rui Zhang, Arkady Ellern, Arthur H. Winter
Summary: By conjugating formally antiaromatic substituents to the free radical, a new strategy to stabilize free radicals electronically has been described. This strategy successfully stabilizes radicals by providing antiaromaticity relief to the substituent, but only if the antiaromatic substituent is constrained to be planar by synthetically imposed conformational restraints. This work leads to the counterintuitive finding that increasing the antiaromaticity of the radical substituent leads to greater radical stability, providing proof of concept for a new stereoelectronic approach for stabilizing free radicals.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Physics, Multidisciplinary
Yuval Scher, Shlomi Reuveni
Summary: This study reveals the reasons and characteristics of gated reactions through a unified approach, and demonstrates the exotic kinetics arising from molecular gating through case studies.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Nicolas Kratena, Tobias Goekler, Lara Maltrovsky, Eva Oburger, Christian Stanetty
Summary: This study presents a concise total synthesis of eight natural products of the mugineic acid and avenic acid families using an innovative assembly approach, resulting in a high degree of divergence and minimal synthetic effort. Chiral pool starting materials and diastereo- and enantioselective methods were utilized to access key building blocks, allowing for the successful preparation of epimeric hydroxyazetidine amino acids and the synthesis of specific target products.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Review
Biochemistry & Molecular Biology
Giacomo Biagiotti, Ilaria Perini, Barbara Richichi, Stefano Cicchi
Summary: The article discusses the success of the rational bottom-up approach to nanostructured carbon materials and the discovery of the importance of doping with heteroatoms, as well as the significance of controlling geometry and position of the heteroatoms. These factors influence the chemical-physical properties and applications of the compounds, transforming fundamental research into cutting-edge technology research.
Article
Physics, Multidisciplinary
Liwei Duan
Summary: An analytical approach is proposed to study the two-photon, two-mode, and intensity-dependent Rabi models and unify them with Z(2) symmetry. Exact isolated solutions and regular spectrum are found, showing the characteristics and decay behavior of eigenstates. This work paves the way for the analysis of novel physics in nonlinear quantum optics.
NEW JOURNAL OF PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Violet Yijang Chen, Ohyun Kwon
Summary: This paper presents a general synthetic protocol for polyalkyl furans using a Michael-Heck approach with sequential phosphine-palladium catalysis. The versatility of this method is demonstrated through the total syntheses of nine distinct polyalkylated furan natural products from readily available precursors.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Yin Zheng, Suihan Zhang, Kam-Hung Low, Weiwei Zi, Zhongxing Huang
Summary: This study reports a reductive desymmetrization of halomalonic esters using dinuclear zinc catalysts. The resulting α-halo-β-hydroxyesters serve as important intermediates for the synthesis of drug analogs and polyhalogenated monoterpenes.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Organic
Frantisek Zalesak, Ondrej Kovac, Eliska Lachetova, Nikola St'astna, Jiri Pospisil
Summary: This paper presents a unified method for synthesizing N-substituted and N,N-disubstituted benzothiazole (BT) sulfonamides, starting from commercially available building blocks and utilizing various reaction sequences. The labile N-H bond in N-monoalkylated BT-sulfonamides facilitated the development of simple alkylation methods and stereoselective reactions. These methods were applied to the transformation of podophyllotoxin and several amino alcohols.
JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Biochemical Research Methods
Mohammad Manassir, Ali H. Pakiari
Summary: Based on the natural bond orbital (NBO) theory, the valence non-Lewis density (VNLD) index, which is calculated from the linear combination of atomic orbital-molecular orbitals, serves as a practical approach to describe and measure aromaticity in molecules. The VNLD index is based on the interaction between filled and vacant orbitals, providing a general mechanism for quantal energy lowering, and is particularly effective in predicting aromaticity in rings with pi-sextet electrons.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2022)
Article
Chemistry, Multidisciplinary
Francoise M. Amombo Noa, Maria Abrahamsson, Elisabet Ahlberg, Ocean Cheung, Christian R. Gob, Christine J. McKenzie, Lars Ohrstrom
Summary: This study introduces a novel type of MOF structure - sheet-MOFs, and demonstrates examples of dot-MOFs, rod-MOFs, and sheet-MOFs based on structures containing Y3+, Ce3+, or Gd3+. It suggests that the stability of MOFs follows the trend dot < rod < sheet, and highlights the potential of sheet-MOFs as an additional strategy for making robust MOFs.
Article
Plant Sciences
Malgorzata Cyrek, Halina Fedak, Arkadiusz Ciesielski, Yanwu Guo, Aleksandra Sliwa, Lien Brzezniak, Katarzyna Krzyczmonik, Zbigniew Pietras, Szymon Kaczanowski, Fuquan Liu, Szymon Swiezewski
Article
Plant Sciences
Ewa Krzywinska, Maria Bucholc, Anna Kulik, Arkadiusz Ciesielski, Malgorzata Lichocka, Janusz Debski, Agnieszka Ludwikow, Michal Dadlez, Pedro L. Rodriguez, Grazyna Dobrowolska
Article
Chemistry, Multidisciplinary
Sylwia E. Kutyla, Dorota K. Stepien, Katarzyna N. Jarzembska, Radoslaw Kaminski, Lukasz Dobrzycki, Arkadiusz Ciesielski, Roland Boese, Jacek Mlochowski, Michal K. Cyranski
CRYSTAL GROWTH & DESIGN
(2016)
Article
Chemistry, Multidisciplinary
Arkadiusz Ciesielski, Dorota K. Stepien, Michal A. Dobrowolski, Lukasz Dobrzycki, Michal K. Cyranski
CHEMICAL COMMUNICATIONS
(2012)
Article
Chemistry, Multidisciplinary
Michal A. Dobrowolski, Gaston Garbarino, Mohamed Mezouar, Arkadiusz Ciesielski, Michal K. Cyranski
Article
Biochemistry & Molecular Biology
Maria Bucholc, Arkadiusz Ciesielski, Grazyna Goch, Anna Anielska-Mazur, Anna Kulik, Ewa Krzywinska, Grazyna Dobrowolska
JOURNAL OF BIOLOGICAL CHEMISTRY
(2011)
Article
Chemistry, Medicinal
Arkadiusz Ciesielski, Tadeusz M. Krygowski, Michal K. Cyranski, Michal A. Dobrowolski, Alexandru T. Balaban
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2009)
Article
Chemistry, Physical
Michal A. Dobrowolski, Arkadiusz Ciesielski, Michal K. Cyranski
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2011)
Article
Chemistry, Multidisciplinary
Michal K. Cyranski, Arkadiusz Ciesielski, Tadeusz M. Krygowski, Dorota K. Stepien
PURE AND APPLIED CHEMISTRY
(2012)
Article
Multidisciplinary Sciences
Arkadiusz Ciesielski, Tadeusz M. Krygowski, Michal K. Cyranski
Article
Crystallography
Krzysztof Konieczny, Arkadiusz Ciesielski, Julia Bakowicz, Tomasz Galica, Ilona Turowska-Tyrk
Article
Chemistry, Multidisciplinary
Lukasz Dobrzycki, Pawel Socha, Arkadiusz Ciesielski, Roland Boese, Michal K. Cyranski
CRYSTAL GROWTH & DESIGN
(2019)
Article
Plant Sciences
Krzysztof Tarnowski, Maria Klimecka, Arkadiusz Ciesielski, Grazyna Goch, Anna Kulik, Halina Fedak, Jaroslaw Poznanski, Malgorzata Lichocka, Marcin Pierechod, Richard A. Engh, Michal Dadlez, Grazyna Dobrowolska, Maria Bucholc
Article
Chemistry, Multidisciplinary
Krzysztof A. Konieczny, Anna Szczurek, Julia Bqkowicz, Renata Siedlecka, Arkadiusz Ciesielski, Michal K. Cyranski, Ilona Turowska-Tyrk
CRYSTAL GROWTH & DESIGN
(2020)
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)