Article
Materials Science, Multidisciplinary
Magnus Boasen, Carl F. O. Dahlberg, Pal Efsing, Jonas Faleskog
Summary: A multiple mechanism weakest link model for brittle fracture was developed based on experimental observations and micro mechanical analysis, which accurately predicted the fracture characteristics.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2021)
Article
Chemistry, Physical
Bastien F. Grosso, Nicola A. Spaldin, Aria Mansouri Tehrani
Summary: This study develops a method that combines machine learning and density functional theory to predict low-energy polymorphs. By introducing physics-guided descriptors based on structural distortion modes, the method generates crystal structures and computes their energies. A machine learning model is then trained to identify the low-energy configurations. The approach is validated using BiFeO3 as a case study, resulting in the discovery of several new low-energy polymorphs.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Multidisciplinary Sciences
Jack P. K. Bravo, Mu-Sen Liu, Grace N. Hibshman, Tyler L. Dangerfield, Kyungseok Jung, Ryan S. McCool, Kenneth A. Johnson, David W. Taylor
Summary: In this study, the structure of Cas9 during mismatch cleavage was determined using kinetics-guided cryo-electron microscopy. It was found that a linear conformation of the guide RNA-DNA duplex formed in the presence of mismatches, preventing Cas9 activation. Additionally, mismatches distal to the protospacer adjacent motif were stabilized by reorganization of a loop in the RuvC domain. Mutations of mismatch-stabilizing residues reduced off-target DNA cleavage while maintaining rapid on-target DNA cleavage. This study provides proof of concept for the design of next-generation high-fidelity Cas9 variants targeting mismatch tolerance regions.
Article
Chemistry, Applied
Ming-Tsz Chen, Yu-Yang Chen, Ting-Hsun Huang, Hui-Chu Pi, Ching-Han Hu, Chi-Tien Chen
Summary: This study describes a new mutual transformation mode between two aluminum complexes with different ligands, supported by density functional theory (DFT) studies. Their catalytic activities were investigated in the ring opening polymerization of ε-caprolactone and l-lactide, showing potential applications in these processes.
APPLIED ORGANOMETALLIC CHEMISTRY
(2021)
Article
Mathematics
B. Fadli, D. Zeglami
Summary: The paragraph discusses finding solutions f, g, and h for an extension of Pexider's functional equation, with certain conditions on the groups S, K, and H.
ACTA MATHEMATICA HUNGARICA
(2021)
Article
Chemistry, Multidisciplinary
Huyen Nguyen, Keiko Kondo, Yusei Yagi, Yu Iseki, Nagi Okuoka, Takashi Watanabe, Bunzo Mikami, Takashi Nagata, Masato Katahira
Summary: Research on a lignocellulose-degrading enzyme called CsLPMO9 has shown that it significantly enhances cellulose degradation efficiency when treated together with a cellulase cocktail. Analysis of the functional and structural properties of CsLPMO9 revealed key residues involved in binding with cellulose substrates, potentially increasing its affinity and promoting efficient biomass utilization.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2022)
Article
Biochemistry & Molecular Biology
Eva Madland, Zarah Forsberg, Yong Wang, Kresten Lindorff-Larsen, Axel Niebisch, Jan Modregger, Vincent G. H. Eijsink, Finn L. Aachmann, Gaston Courtade
Summary: The study investigates the structural and functional properties of multiple CBMs in CjLPMO10A from the soil bacterium Cellvibrio japonicus, revealing that CjCBM73 has a higher affinity for chitin compared to CjCBM5. The differences in substrate binding are attributed to distinctive arrangements of conserved aromatic amino acids in the two CBMs, with CjCBM73 potentially interacting with multiple chitin chains due to a wider binding surface.
JOURNAL OF BIOLOGICAL CHEMISTRY
(2021)
Article
Chemistry, Physical
M. O. Adelani, Sion F. Olive-Mendez, Francisco Espinosa-Magana, Jose A. Matutes-Aquino, M. C. Grijalva-Castillo
Summary: The structural, magnetic and electronic properties of Fe-Ga-Tbx (0 <= x <= 1.85) alloys have been studied using density functional theory. The addition of Tb atoms into Fe-Ga alloy increases lattice parameter and magnetostriction, with the largest value observed for Fe79.69Ga19.53M0.78 composition. The increase in magnetostriction is attributed to the presence of nonbonding states around the Fermi level, and the simulated Curie temperature is in good agreement with experimental data.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Yongfang Sun, Huan Ma, Yueyue Jiao, Yunlei Chen, Xiaoze Yuan, Xiangyu Zhang, Fei Wang, Dongdong Xiao, Yi Wang, Dachao Hong, Yuwei Zhou, Lin Gu, Yong Yang, Yongwang Li, Xiao-Dong Wen
Summary: Ternary intermetallic electrides (LaTMSi) are a class of electride materials with unique geometric and electronic structures, showing excellent catalytic performance. The structural stability of LaTMSi in air and water is higher compared to conventional electrides. However, their catalytic activities decrease in the presence of H2O as the product. High-temperature calcination can remove the deactivated surface caused by exposure to H2O, but frequent reactions with H2O and calcination can lead to complete phase transition to oxides. The dissociation of H2O and phase transition are also observed in LaCoSi and LaNiSi ternary intermetallic electrides.
CHEMISTRY OF MATERIALS
(2023)
Article
Multidisciplinary Sciences
Todd A. Anzelon, Saikat Chowdhury, Siobhan M. Hughes, Yao Xiao, Gabriel C. Lander, Ian J. MacRae
Summary: PIWI proteins use piRNAs to silence transposable elements and maintain genome integrity. Like Argonaute, PIWI identifies targets using the piRNA seed region, but creates a weaker seed, making piRNAs less promiscuous than miRNAs. Additionally, PIWI facilitates piRNA-target pairing in a tolerant manner, leading to long-lived interactions that defend against evolving genomic threats.
Article
Chemistry, Physical
P. Mahalakshmi, Vidyavathy Balraj, Priya Murugasen, G. Vinitha, V. Ragavendran
Summary: A new cocrystal, PCBHNB, was synthesized and characterized through various techniques. The structure was determined to have multiple hydrogen bonding resulting in a complex extended structure. Thermal studies showed high stability and theoretical analysis revealed important properties of the cocrystal.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Mechanics
S. C. Ren, B. Marini, P. Forget
Summary: The study successfully evaluated the brittle fracture probability of nuclear pressure vessel steels by establishing a link between microstructural defects and macroscopic fracture behavior. The research found that the microstructural evolution at high carbon levels significantly influences local stress distributions, thereby affecting fracture toughness. In addition, the MIBF model is capable of predicting the shift of the brittle-to-ductile transition zone with variations in carbon and alloying elements.
ENGINEERING FRACTURE MECHANICS
(2022)
Article
Materials Science, Multidisciplinary
Worasak Sukkabot
Summary: This study analyzes the effects of substituted VIB transition metals on In2O3 semiconductor properties, finding that W doping is the most stable structure and all transition metals transform semiconducting behavior to metallic behavior. The d orbitals of transition metals play a dominant role in the conduction bands, and VIB transition-metal dopants cause a red shift in the absorption spectra.
PHILOSOPHICAL MAGAZINE
(2021)
Article
Chemistry, Inorganic & Nuclear
Tao Lin, Xiaojun Wang, Xin Chen, Xiaobing Liu, Xuan Luo, Xue Li, Xiaoling Jing, Qing Dong, Bo Liu, Hanyu Liu, Quanjun Li, Xuebin Zhu, Bingbing Liu
Summary: This study systematically investigated the electronic properties and structural evolution of 1T-TaSe2 under pressure, finding pressure-induced superconductivity at -2.6 GPa and the increase of Tc with the suppression of the CDW state up to 21.8 GPa before monotonously decreasing. Additionally, the retention of superconductivity after pressure release was attributed to the retained superconductive pressure monoclinic phase in the released sample.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Daniel Slawinski, Patryk Chaja, Krzysztof Rafal, Sebastian Bykuc
Summary: This study investigates the impact of channel shape variations on the performance and service life of a fuel cell. The results demonstrate that increasing the current density flux may result in accelerated component degradation. By utilizing a viscoplastic model, the durability and lifespan of the cell can be improved.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Nanoscience & Nanotechnology
Veronika Urbanova, Petr Lazar, Nikolas Antonatos, Zdenek Sofer, Michal Otyepka, Martin Pumera
ACS APPLIED MATERIALS & INTERFACES
(2020)
Article
Chemistry, Multidisciplinary
Daniel Bousa, Eva Otyepkov, Petr Lazar, Michal Otyepka, Zdenek Sofer
Article
Nanoscience & Nanotechnology
Rostislav Langer, Piotr Blonski, Christoph Hofer, Petr Lazar, Kimmo Mustonen, Jannik C. Meyer, Toma Susi, Michal Otyepka
ACS APPLIED MATERIALS & INTERFACES
(2020)
Article
Nanoscience & Nanotechnology
Ranjana Rautela, Samantha Scarfe, Jean-Michel Guay, Petr Lazar, Martin Pykal, Saied Azimi, Cedric Grenapin, Justin Boddison-Chouinard, Alexei Halpin, Weixiang Wang, Lukasz Andrzejewski, Ryan Plumadore, Jeongwon Park, Jean-Michel Menard, Michal Otyepka, Adina Luican-Mayer
ACS APPLIED MATERIALS & INTERFACES
(2020)
Article
Materials Science, Multidisciplinary
Jana Martincova, Michal Otyepka, Petr Lazar
Article
Chemistry, Multidisciplinary
Vijai M. Santhini, Christian Wackerlin, Ales Cahlik, Martin Ondracek, Simon Pascal, Adam Matej, Oleksandr Stetsovych, Pingo Mutombo, Petr Lazar, Olivier Siri, Pavel Jelinek
Summary: Recently, there has been significant interest in pi-d conjugated coordination polymers due to their unique material properties, although synthesizing long and defect-free polymers remains challenging. A novel on-surface synthesis method using quinoidal ligands under ultra-high vacuum conditions has been introduced, enabling the formation of flexible coordination polymers with lengths up to hundreds of nanometers. This method also allows for the incorporation of different transition-metal atoms with four- or two-fold coordination, revealing the formation of wires constituted by independent 12-membered antiaromatic macrocycles linked together through two C-C single bonds in the two-fold coordination mode.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Hui Ling Chia, Carmen C. Mayorga-Martinez, Zdenek Sofer, Petr Lazar, Richard D. Webster, Martin Pumera
Summary: The search for clean and renewable energy sources is driven by concerns about energy shortages and climate change. Transition metal dichalcogenides have emerged as promising alternatives to conventional precious metal catalysts due to their abundance, low cost, and remarkable catalytic activity. Doping with vanadium can improve the electrical properties of these materials, but the effects on electrocatalytic performance vary depending on the stoichiometry of vanadium dopants and the specific electrochemical applications.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Veronika Urbanova, Nikolas Antonatos, Jan Plutnar, Petr Lazar, Jan Michalicka, Michal Otyepka, Zdenek Sofer, Martin Pumera
Summary: The diminishing sources of fossil fuels have led to extensive research on alternative materials, with doping of semiconducting materials playing a key role in enhancing their electrochemical performance. Rhenium doping was found to improve the overall electrochemical performance of MoSe2 and WSe2, leading to an increased photocurrent response under UV light illumination.
Article
Chemistry, Multidisciplinary
David Panacek, Lucie Hochvaldova, Aristides Bakandritsos, Tomas Malina, Michal Langer, Jan Belza, Jana Martincova, Renata Vecerova, Petr Lazar, Katerina Polakova, Jan Kolarik, Lucie Valkova, Milan Kolar, Michal Otyepka, Ales Panacek, Radek Zboril
Summary: The study reveals that GCN/Ag can kill silver-nanoparticle-resistant bacteria at lower concentrations and with potent antibacterial activity. The strong dative bonds between cyanographene and silver result in minimal silver ion leaching and high cytocompatibility. Molecular dynamics simulations suggest strong interaction of GCN/Ag with bacterial membrane, independent of silver nanoparticles or ions release.
Article
Chemistry, Multidisciplinary
Siowwoon Ng, Jiri Sturala, Jan Vyskocil, Petr Lazar, Jana Martincova, Jan Plutnar, Martin Pumera
Summary: This study investigates the functionalization of germananes for targeted tuning of their properties for photo- and electrochemical energy conversion applications. It was found that the performance of functionalized germananes is influenced by the different functional groups attached, with some showing lower overpotentials in the hydrogen evolution reaction and higher photocurrent densities for water oxidation. These findings highlight the potential for organic functionalization of 2D germananes for various energy conversion applications.
Article
Nanoscience & Nanotechnology
Natalia Alzate-Carvajal, Jaewoo Park, Martin Pykal, Petr Lazar, Ranjana Rautela, Samantha Scarfe, Lukas Scarfe, Jean-Michel Menard, Michal Otyepka, Adina Luican-Mayer
Summary: Real-time, rapid, and accurate detection of chemical warfare agents is a security challenge. Graphene field effect transistors (GFETs) were evaluated as a sensing platform for sarin gas, showing high sensitivity to a simulant compound and implications for detecting sarin. The study combines experimental and theoretical approaches to provide insights into graphene interactions and potential applications for compact, miniaturized devices.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Eva Otyepkova, Katarina Skladanova, Martin Pykal, Barbora Blahova Prudilova, Josef Kaslik, Klara Cepe, Pavel Banas, Petr Lazar, Michal Otyepka
Summary: The study found that the adsorption of organic molecules on the hBN surface is influenced by coverage, with polar molecules exhibiting strong affinity at low coverage. Calculations revealed that the diffusion barriers of molecules on the hBN surface were low, indicating behavior similar to a 2D gas.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Vitezslav Hruby, Lukas Zdrazil, Jana Dzibelova, Veronika Sedajova, Aristeidis Bakandritsos, Petr Lazar, Michal Otyepka
Summary: Fluorographene, a fully fluorinated derivative of graphene, is a wide gap semiconductor/insulator with great potential. This study resolves the controversy surrounding its band gap nature and value through spectroscopic methods and calculations, and reveals the source of the absorption bands.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Filip Dohnal, Petr Lazar
Summary: Density functional theory calculations were used to study the effect of substitutional doping of α-MoB2 by transition metals for improved catalytic activity in the hydrogen evolution reaction. Iron was identified as the best dopant, reducing the reaction barrier of the Tafel step and maintaining suitable thermodynamic stability within the MoB2 lattice.
Article
Chemistry, Multidisciplinary
Dagmar Zaoralova, Radim Mach, Petr Lazar, Miroslav Medved', Michal Otyepka
Summary: The study explores the bond strength between metal atoms and graphene derivatives, which is related to charge transfer. Graphene derivatives can reduce metal cations and oxidize metal atoms due to their pi-conjugated structure.
ADVANCED MATERIALS INTERFACES
(2021)
