Article
Chemistry, Multidisciplinary
Amelia Dominguez-Celorrio, Carlos Garcia-Fernandez, Sabela Quiroga, Peter Koval, Veronique Langlais, Diego Pena, Daniel Sanchez-Portal, David Serrate, Jorge Lobo-Checa
Summary: This study focuses on the on-surface synthesis of optically active manganese-phthalocyanine derivatives and investigates their isomeric configuration and reversible switching ability. The findings provide a feasible pathway towards the fabrication of magneto-optical transducers.
Article
Chemistry, Multidisciplinary
Byung Il Yoo, Nahyun Lee, Bipin Lamichhane, Joonho Bang, Hyun Yong Song, Byung Cheol Park, Kyu Hyoung Lee, Seong-Gon Kim, Sung Wng Kim
Summary: This study investigates the electronic and magnetic properties of quasi-2D layer-structured I-Mn-V compounds and analyzes their correlation with structural parameters. The study reveals that the variation in the bonding angle between V-Mn-V affects the orbital hybridization and the anisotropic semiconducting properties of Mn and V. The study also finds anisotropy in the magnetic properties.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Peng Cheng, Longjuan Kong, Tong Zhang, Hang Liu, Huixia Fu, Lan Chen, Kehui Wu, Xi Chen, Sheng Meng, Qi-kun Xue
Summary: Magnetic anisotropy is crucial for maintaining magnetization in permanent magnets, especially in the context of future spintronic technology. This study demonstrated the ability to control magnetic anisotropy at the single-molecule level using STM, showing potential for tuning anisotropy energy through ligand coupling. The enhanced magnetic anisotropy of Mn from the carbonitrile ligand provides a promising prototype for engineering magnetism in quantum devices.
Article
Chemistry, Physical
Martin Zonda, Oleksandr Stetsovych, Richard Korytar, Markus Ternes, Ruslan Temirov, Andrea Raccanelli, F. Stefan Tautz, Pavel Jelinek, Tomas Novotny, Martin Svec
Summary: This study demonstrates a method to resolve the challenge of determining the molecular Kondo temperature by using additional control parameters. The results show that analyzing conductance in different external magnetic fields can help solve the ambiguity in estimating T-K.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Inorganic & Nuclear
Henrique C. Silva Junior, Heloisa N. S. Menezes, Glaucio B. Ferreira, Guilherme P. Guedes
Summary: This study demonstrates the accuracy and speed of deep neural networks (DNNs) in estimating the axial magnetic anisotropy (D) values for single-ion magnets. By using a curated database of cobalt(II) compounds, the DNN achieved significantly higher accuracy and speed compared to density functional theory (DFT) methods. The findings suggest the potential for DNNs to predict anisotropy in larger molecules, even when trained on smaller ligands.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Muhammad Uzair, Shamsa Kanwal, Muhammad Iftikhar Khan, Wajeehah Shahid, Badriah S. Almutairi, Muhammad Amin, Nawal Ansar, Samiah Shahid, Jeong Ryeol Choi
Summary: Manganese-doped bismuth ferrites were synthesized using the coprecipitation method with the green extract Azadirachta indica. The incorporation of manganese effectively addressed the issue of increased leakage current in the ferrite material. The study analyzed the structural, dielectric, and optical properties of the materials, finding that 2% manganese doping resulted in optimal performance.
Article
Chemistry, Multidisciplinary
Pelayo Garcia-Acevedo, Manuel A. Gonzalez-Gomez, Angela Arnosa-Prieto, Lisandra de Castro-Alves, Yolanda Pineiro, Jose Rivas
Summary: Challenging magnetic hyperthermia (MH) applications require precise determination of magnetic properties in order to maximize heat release. In this study, a mean-field energy barrier model is proposed and used to determine the effective anisotropy constant (K-eff) of a model system of magnetic nanoparticles. The results show that the K-eff values are independent of the specific spacing shell thicknesses and close to bulk magnetite/maghemite values.
Article
Nanoscience & Nanotechnology
X. B. Liu, D. H. Ryan, Z. Altounian
Summary: The phase stability and magnetocrystalline anisotropy (MCA) of tetragonal Mn(Al1-xGax) with the L1(0)-type structure (P4/mmm) were investigated using first-principles density functional calculations. The results showed that replacing Al with Ga suppressed the formation of Mn-5(Al,Ga)(8) and improved the thermal stability of the L1(0) phase without significant changes in the total magnetic moment. The MCA was mainly contributed by Mn atoms and increased from 0.25 meV/f.u. (x = 0) to 0.34 meV/f.u. (x = 1). Doping with Ga enhanced the thermal stability of the L1(0) structure and increased the effective magnetic anisotropy field.
Article
Multidisciplinary Sciences
Binhan Yu, Channing C. Pletka, B. Montgomery Pettitt, Junji Iwahara
Summary: The study presents a novel NMR-based method for validating electrostatic potentials around biomolecules, demonstrating good agreement with predictions from the Poisson-Boltzmann theory. However, certain weaknesses of the theory were also illuminated, such as discrepancies in the dependence on ionic strength and potential errors due to conformational flexibility or structural uncertainties. This NMR-based method has the potential to facilitate improvements in computational approaches for electrostatic potentials.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Chemistry, Physical
Payal Saha, Bhargab Kakati, Purbajyoti Bhagowati, Munima B. Sahariah
Summary: This study investigates the impact of spin-orbit coupling (SOC) on the electronic and magnetic properties of Mn1.5PtSn compound using density functional theory. Regardless of SOC, ferrimagnetic configuration is found to be more stable at the ground state compared to ferromagnetic and antiferromagnetic configurations. The SOC affects the ground state energy of the compounds, and various analysis methods provide insights into the magnetic and electronic properties of the system. The stable ferrimagnetic configuration shows high spin polarization and low magnetocrystalline anisotropy energy, making it suitable for spin-transfer-torque-based device applications like magnetic recording heads.
Article
Chemistry, Physical
Zhenxian Zhao, Xianghui Duan, Xiaotian Fang, Xiaocha Wang, Wenbo Mi
Summary: In this study, the electronic structure and magnetic anisotropy of a series of two-dimensional transition metal nitride monolayers (MSi2N4) were systematically analyzed. It was found that ScSi2N4 and VSi2N4 monolayers exhibit half-metallic properties, while TiSi2N4 and CrSi2N4 monolayers are semiconductors. The remaining monolayers are metallic. By applying strain, the metallic monolayers can be transformed into half-metallic or semiconductor ones. Two-dimensional materials with half-metallic abundance and perpendicular magnetic anisotropy have potential applications in spintronic devices.
APPLIED SURFACE SCIENCE
(2023)
Article
Biochemistry & Molecular Biology
Hyun-Joo Koo, Reinhard Kremer, Myung-Hwan Whangbo
Summary: The magnetic ground states, preferred spin orientations, and spin exchanges of four layered phases MPS3 (M = Mn, Fe, Co, Ni) were examined using DFT + U calculations, revealing discrepancies between theoretical predictions and experimental results for FePS3, CoPS3, and NiPS3, but not for MnPS3. Qualitative rules governing spin exchanges were formulated to analyze and estimate the spin exchanges of magnetic solids, leading to the identification of several unusual exchanges in MPS3. These exchanges are mediated by symmetry-adapted group orbitals of P2S64- and exhibit unique features not seen in other types of spin exchanges.
Article
Chemistry, Multidisciplinary
Yuta Sasaki, Ryoya Hiramatsu, Yohei Kota, Takahide Kubota, Yoshiaki Sonobe, Akimasa Sakuma, Koki Takanashi, Shinya Kasai, Yukiko K. Takahashi
Summary: This study investigates the sub-terahertz magnetization precessional motion in Cu2Sb-type MnAlGe and (Mn-Cr)AlGe films using an all-optical pump-probe method. The materials exhibit large perpendicular magnetic anisotropy in nanoscale regions and TEM images confirm the pseudo-2D crystal structures. Cr substitution in (Mn-Cr)AlGe decreases the intrinsic magnetic damping constant, resulting in a magnetization precession frequency of 0.164 THz and small effective magnetic damping constant of 0.012.
Article
Materials Science, Multidisciplinary
Michal Rames, Vit Kopecky, Oleg Heczko
Summary: The key for the existence of magnetic induced reorientation is strong magnetocrystalline anisotropy, and alloying decreases its value, with the most significant decrease observed when alloyed elements replace Ga.
Article
Physics, Condensed Matter
S. Jena, M. Zzaman, V. K. Verma, K. Ishigami, G. Shibata, T. Ishikawa, G. F. Li, M. Yamamoto, R. Shahid, T. Koide, A. Fujimori, V. R. Singh
Summary: The magnetic states of Mn and Co atoms in Mn-rich and Ge-deficient CMG Heusler alloy thin films facing an MgO barrier were studied using X-ray absorption spectroscopy (XAS) and soft X-ray magnetic circular dichroism (XMCD). It was found that even in ultrathin samples, Co atoms were not oxidized and were more spin polarized than in thicker samples. Additionally, as the CMG film thickness decreased, the spin magnetic moment of Mn increased, which has implications for spintronics device fabrication.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Chemistry, Inorganic & Nuclear
Lianke Wang, Marcello Gennari, Fabian G. Cantu Reinhard, Sandeep K. Padamati, Christian Philouze, David Flot, Serhiy Demeshko, Wesley R. Browne, Franc Meyer, Sam P. de Visser, Carole Duboc
INORGANIC CHEMISTRY
(2020)
Article
Chemistry, Physical
Lianke Wang, Marcello Gennari, Alexandre Barrozo, Jennifer Fize, Christian Philouze, Serhiy Demeshko, Franc Meyer, Maylis Orio, Vincent Artero, Carole Duboc
Review
Chemistry, Multidisciplinary
Marcello Gennari, Carole Duboc
ACCOUNTS OF CHEMICAL RESEARCH
(2020)
Article
Chemistry, Multidisciplinary
Elsa Walger, Nathalie Marlin, Gerard Mortha, Florian Molton, Carole Duboc
Summary: This study investigates the production of radicals by the H2O2/Cu-II-Phen system at near-neutral and alkaline pHs, demonstrating the enhancement of H2O2 decomposition by Phen tuning the electronic structure and structural properties of Cu-II complexes.
APPLIED SCIENCES-BASEL
(2021)
Review
Chemistry, Inorganic & Nuclear
Ashta C. Ghosh, Carole Duboc, Marcello Gennari
Summary: Transition metal-driven small molecule activation is essential for the production of fuels and chemicals or energy supply. The use of multimetallic catalysts, where two or more metal centers act in synergy to activate and transform the substrate(s), is widespread both in nature (metalloenzymes) and (bio)inorganic chemistry. Benefits of this strategy in terms of catalytic performances result from cooperation between different metals to bind and activate a single substrate, to activate different substrates reacting together, or with one assisting metal tuning the reactivity of the active metal center.
COORDINATION CHEMISTRY REVIEWS
(2021)
Article
Electrochemistry
Md Estak Ahmed, Dibyajyoti Saha, Lianke Wang, Marcello Gennari, Somdatta Ghosh Dey, Vincent Artero, Abhishek Dey, Carole Duboc
Summary: This study presents a bio-inspired FeFe electrocatalyst with a semi-bridging mu-CO ligand that is active and stable for H-2 evolution in acidic aqueous solutions after being adsorbed onto carbon-based electrodes, offering a promising alternative to platinum for Earth-abundant electrocatalysts.
Article
Chemistry, Inorganic & Nuclear
Jeremy Domergue, Pawel Guinard, Magali Douillard, Jacques Pecaut, Olivier Proux, Colette Lebrun, Alan Le Goff, Pascale Maldivi, Pascale Delangle, Carole Duboc
Summary: This study reported a bioinspired Ni-II complex demonstrating SOD activity in water and revealed its reaction mechanism with O-2(center dot-) in acetonitrile. The research provides important insights for understanding the mechanism of NiSOD and its potential applications.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Lili Sun, Suzanne M. Adam, Walaa Mokdad, Rolf David, Anne Milet, Vincent Artero, Carole Duboc
Summary: A new heterobimetallic CoFe complex has been reported and compared with a series of related MFe complexes in terms of performance. It was found that although (CoFeII)-Fe-II is relatively easy to be reduced by one electron in terms of redox properties, it displays no significant electrocatalytic activity for H-2 production.
FARADAY DISCUSSIONS
(2022)
Article
Chemistry, Organic
Axel Almansa, Damien Jardel, Stephane Massip, Thierry Tassaing, Christophe Schatz, Jeremy Domergue, Florian Molton, Carole Duboc, Jean-Marc Vincent
Summary: By photolysis, the structurally defined complex [Ni-2(II)(mu-OH2)(dtbbpy)(2)(BPCO2)(4)] can be reduced into a diamagnetic Ni-I dimer or Ni-0 metallic nanosheets, which can catalyze cross-coupling reactions under specific conditions.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Lili Sun, Carole Duboc, Kaiji Shen
Summary: This paper provides an update on the classification of bioinspired FeFe and NiFe (electro)catalysts, emphasizing the key features for optimal performance, including nearby electron reservoir, potential proton relay, and the presence of hydride species with specific structural and electronic properties.
Article
Chemistry, Applied
Baptiste Abadie, Axel Almansa, Ouchan He, Stephane Massip, Florian Molton, Carole Duboc, Jean-Marc Vincent
Summary: In this study, a Ni(II) precatalyst with a benzophenone chromophore was used to catalyze the regioselective cycloaddition of alkynes and azides under UVA irradiation, resulting in the formation of 1,5-disubstituted 1,2,3-triazoles. The reaction exhibited high regioisomer selectivity, with 1,5:1,4 regioisomer ratios ranging from 1.7:1 to > 20:1. Speciation and reactivity studies suggested a Ni(I)/Ni(III) catalytic cycle for the reaction.
ADVANCED SYNTHESIS & CATALYSIS
(2022)
Article
Chemistry, Inorganic & Nuclear
Jeireimy Domergue, Pawel Guinard, Magali Douillard, Jacques Pecaut, Sarah Hostachy, Olivier Proux, Colette Lebrun, Alan Le Goff, Pascale Maldivi, Carole Duboc, Pascale Delangle
Summary: To control the cellular level of reactive oxygen species (ROS) and prevent pathologies related to oxidative stress, designing antioxidants based on natural enzymes involved in ROS degradation is a promising strategy. In this study, Ni complexes with tripeptides derived from the ATCUN motif were synthesized to mimic the active site of nickel superoxide dismutase (NiSOD). Six different Ni(II) complexes with various coordination modes were characterized and found to exhibit SOD-like activity. The complexes with equilibrium between N-coordination and S-coordination showed the highest efficiency, indicating the beneficial effect of a nearby proton relay. This study also demonstrated that two bound thiolates and two amidates are not prerequisites for the catalytic activity of NiSOD mimics.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Organic
Axel Almansa, Damien Jardel, Stephane Massip, Thierry Tassaing, Christophe Schatz, Jeremy Domergue, Florian Molton, Carole Duboc, Jean-Marc Vincent
Summary: In this study, a precatalytic system consisting of (NiX2)-X-II salts with a bipyridine-type ligand and aromatic carbonyl-based chromophores has been demonstrated to efficiently conduct cross-couplings mediated by light. Mechanistic studies revealed the reduction of a structurally defined complex into a Ni-I dimer in alcohols, while the formation of metallic ultrathin Ni nanosheets occurred in THF upon photolysis. The catalytic behavior of the system under UVA irradiation was also investigated, showing promising results in C(sp(3))-H arylation and O-arylation reactions.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Md Estak Ahmed, Suzanne Adam, Dibyajyoti Saha, Jennifer Fize, Vincent Artero, Abhishek Dey, Carole Duboc
ACS ENERGY LETTERS
(2020)
Article
Chemistry, Multidisciplinary
Jordan Mangue, Clement Gondre, Jacques Pecaut, Carole Duboc, Stephane Menage, Stephane Torelli
CHEMICAL COMMUNICATIONS
(2020)
Review
Chemistry, Multidisciplinary
Yikuan Liu, Xiaona Liu, An Su, Chengtao Gong, Shenwei Chen, Liwei Xia, Chengwei Zhang, Xiaohuan Tao, Yue Li, Yonghe Li, Tulai Sun, Mengru Bu, Wei Shao, Jia Zhao, Xiaonian Li, Yongwu Peng, Peng Guo, Yu Han, Yihan Zhu
Summary: Covalent organic frameworks are crystalline porous materials with designable structures and functions, which can acquire multifunctionalities and have versatile applications in gas separation/storage, catalysis, and optoelectronic devices.
CHEMICAL SOCIETY REVIEWS
(2024)
Review
Chemistry, Multidisciplinary
Heyang Zhang, Jo Vandesompele, Kevin Braeckmans, Stefaan C. De Smedt, Katrien Remaut
Summary: Gene therapy has the potential to revolutionize the treatment of inherited and acquired diseases, but its success rate is currently limited. This review focuses on the obstacles faced by gene therapies in the human body, such as nucleic acid degradation by abundant nucleases, and discusses strategies to reduce degradation and methods to assess nucleic acid integrity.
CHEMICAL SOCIETY REVIEWS
(2024)
Review
Chemistry, Multidisciplinary
Chenxi Duan, Chunming Cui
Summary: Low valent group 14 compounds with diazaborolyl substituents exhibit unique structures and reactivity due to the combination of sigma-electron donation and steric hindrance. The modulation of the HOMO-LUMO gap by the diazaborolyl substituents results in novel reaction patterns in the activation of small molecules and inert chemical bonds.
CHEMICAL SOCIETY REVIEWS
(2024)
Review
Chemistry, Multidisciplinary
David E. Salazar Marcano, Nada D. Savic, Kilian Declerck, Shorok A. M. Abdelhameed, Tatjana N. Parac-Vogt
Summary: Metal-oxo clusters have great potential in various fields and can react with biomolecules, making them promising for applications in disease treatment and energy development. They can also be used in the development of inorganic drugs and bioanalytical tools.
CHEMICAL SOCIETY REVIEWS
(2024)
Review
Chemistry, Multidisciplinary
Lana K. Moree, Logan A. V. Faulkner, James D. Crowley
Summary: In this tutorial review, the general methods for synthesizing heterometallic metallosupramolecular architectures (MSAs), specifically heterometallic cages, are examined. The intrinsic properties and potential applications of these cages as host-guest systems and reaction catalysts are discussed.
CHEMICAL SOCIETY REVIEWS
(2024)
