Article
Chemistry, Multidisciplinary
Daire O'Carroll, Niall J. English
Summary: This article presents the advances in using DFTB simulations for metal-oxide interfaces. The authors performed a simulation on an explicitly solvated anatase nanoparticle and were able to calculate dynamic and static properties, comparing them to other research. The results demonstrate the viability of DFTB-based methods for electronic structure calculations of large systems.
APPLIED SCIENCES-BASEL
(2022)
Article
Chemistry, Multidisciplinary
Tatsuro Endo, Shun Tsuruoka, Yuriko Tadano, Shingo Kaneta-Takada, Yuichi Seki, Masaki Kobayashi, Le Duc Anh, Munetoshi Seki, Hitoshi Tabata, Masaaki Tanaka, Shinobu Ohya
Summary: Developing oxide-based nanoscale planar integrated circuits is highly desired for next-generation multifunctional electronics. These circuits can have various unique functions and offer a wide tunability of physical properties. By implementing an artificial nanolength Mott-insulator barrier region using the phase transition of metallic La,SrMnO (LSMO), a large magnetoresistance ratio and successful current modulation have been demonstrated, opening up new possibilities for oxide planar circuits.
ADVANCED MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
M. Ikram, K. Chaudhary, A. Shahzadi, A. Haider, I. Shahzadi, A. Ul-Hamid, N. Abid, J. Haider, W. Nabgan, A. R. Butt
Summary: This research investigates the effects of polymer doping on metal-oxide nano-composites and finds that chitosan doping significantly enhances degradation and antibacterial efficiency. Various characterization techniques are employed to analyze the structural, optical, and morphological aspects of the system, and different tests and evaluations are conducted.
MATERIALS TODAY NANO
(2022)
Review
Materials Science, Multidisciplinary
Xiaolin Wang, Peipei Tao, Qianqian Wang, Rongbo Zhao, Tianqi Liu, Yang Hu, Ziyu Hu, Yimeng Wang, Jianlong Wang, Yaping Tang, Hong Xu, Xiangming He
Summary: With the development of microelectronics, EUV lithography has emerged as the most promising nanoscale fabrication technology. However, the limited brightness of the EUV light source and high-resolution requirements pose challenges for the development of photoresists.
Article
Chemistry, Multidisciplinary
S. Selvi, N. Nataraj, T-W Chen, S. M. Chen, S. Nagarajan, C. S. Ko, T-W Tseng, C-C Huang
Summary: This study synthesized a hybrid material of molybdenum disulfide and cerium-zirconium oxide for the sensing application of flutamide. The hybrid material exhibited excellent physical and chemical properties, high conductivity, low detection limit, and high sensitivity, enabling effective detection of flutamide in complex environments such as urine and river water.
MATERIALS TODAY CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Shuting Li, Min Li, Jinxi Han, Zhengqiang Xia, Sanping Chen, Gang Xie, Shengli Gao, Jack Y. Lu, Qi Yang
Summary: In this study, two new energetic complexes were synthesized using H3TATT as an energetic ligand. These complexes were then combined with graphene oxide and MXene to obtain carbon nanomaterial/energetic complex composites. The composites showed improved thermal decomposition performance of AP.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Physical
Kyeongseok Min, Minsoo Kim, Chaewon Lim, Sang Eun Shim, Dongwook Lim, Sung-Hyeon Baeck
Summary: The CoFe2O4/beta-Ni(OH)(2) heterostructure electrocatalyst, fabricated through interface engineering, exhibits outstanding OER performance with low overpotential, small Tafel slope, and long-term durability, making it a prospective candidate for water oxidation in alkaline solution. The proposed strategy provides new insights into the fabrication of high-performance electrocatalysts for energy-related applications.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Review
Biochemistry & Molecular Biology
Bogdan Andrei Miu, Anca Dinischiotu
Summary: Nanotechnology, specifically the synthesis of nanoparticles (NPs), is expanding rapidly and finding widespread applications in various industries. Conventional methods of NPs synthesis have raised environmental and health concerns, hence the need for alternative green approaches involving living organisms or biological extracts. This review aims to summarize the current knowledge on how different factors can affect the size and shape of NPs synthesized through biological methods, providing valuable insights for researchers in developing new green synthesis techniques.
Article
Chemistry, Physical
Jiabin Wu, Qun Li, Christopher E. Shuck, Kathleen Maleski, Husam N. Alshareef, Jun Zhou, Yury Gogotsi, Liang Huang
Summary: An asymmetric pseudocapacitor was constructed using Ti3C2Tx MXene as the negative electrode and vanadium-doped MnO2 as the positive electrode in a neutral 1M Li2SO4 electrolyte, operating within a 2.1 V voltage window and achieving a maximum energy density of 46 Wh/kg. This study demonstrates the potential of using MXene electrodes to expand the working voltage window of traditional redox-capable materials.
Article
Engineering, Environmental
Periasamy Anbu, Subash C. B. Gopinath, Kandasamy Saravanakumar, Sekar Vijayakumar, Santheraleka Ramanathan, Myeong-Hyeon Wang
Summary: A bimetallic mixed metal oxide NiO/CuO/N-GO nanocomposite was developed and characterized using X-ray diffraction and Fourier transform infrared spectroscopy, showing cubic NiO and monoclinic CuO crystalline characteristics. The nanocomposite exhibited antibacterial properties against Escherichia coli, Staphylococcus aureus, and Bacillus cereus, as well as demonstrated anticancer potential through reactive oxygen species generation analysis.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2021)
Article
Chemistry, Multidisciplinary
Yawei Zhang, Yuanke Wu, Wei Zhong, Fangyuan Xiao, Muhammad Kashif Aslam, Xuan Zhang, Maowen Xu
Summary: The synthesis of MOF-derived reduced graphene oxide-wrapped FeSe2 (FeSe2@rGO) composite as an anode material for sodium-ion batteries showed promising results in overcoming volume change and ensuring structural stability, demonstrating high capacity and cycling performance after 600 cycles at 5 A g(-1). This method could also be applied to different transition metal-based composite materials for various electrochemical devices, such as water splitting and sensors.
Article
Energy & Fuels
Busuyi O. Adebayo, Han Yu, Ali A. Rownaghi, Xinhua Liang, Fateme Rezaei
Summary: A series of dual-function materials were prepared via atomic layer deposition method for the capture and destruction of volatile organic compounds. Among them, 1Pt2Ni/ZrSi showed a high conversion rate and its performance could be improved by adjusting the feed concentration, flow rate, and oxidation temperature.
Article
Engineering, Electrical & Electronic
Jaehyun Kim, Joon Bee Park, Myung-Gil Kim, Sung Kyu Park
Summary: In this study, highly photosensitive CdSe QDs/solution-processed amorphous oxide semiconductor hybrid phototransistors with efficient photo-induced charge carrier transport were achieved using molecular metal chalcogenide (MCC) ligands surface functionalization. The interplay between photosensitive chelating MCC ligands of the QDs and trap-free optoelectronic performance of phototransistors was comprehensively investigated, leading to ultrahigh photosensitivity. The CdSe QD/a-IGZO phototransistors exhibited excellent performance compared to other types of phototransistors in a broad range of incident light power.
IEEE ELECTRON DEVICE LETTERS
(2021)
Article
Chemistry, Physical
Ke Zhang, Linfei Li, Jacek Goniakowski, Claudine Noguera, Hans-Joachim Freund, Shamil Shaikhutdinov
Summary: Transition metal oxide layers on metal surfaces demonstrate superior catalytic performance compared to conventional metal-on-oxide systems, with strong size effects observed on reactivity. Oxygen desorption experiments combined with extended DFT analysis reveal lower stability of boundary oxygen atoms in smaller islands, resulting in lower desorption temperatures. This study provides insight into the bonding of various oxygen species in such systems and highlights a size effect in oxidation catalysis on two-dimensional systems for the first time.
JOURNAL OF CATALYSIS
(2021)
Article
Environmental Sciences
Ahmad Shakeel, Komal Rizwan, Ujala Farooq, Shahid Iqbal, Ataf Ali Altaf
Summary: Rapid industrial development, vehicles, domestic activities, and mishandling of garbage are the main sources of pollutants that are destroying the atmosphere. Continuous monitoring of these pollutants is necessary for the safety of the environment and human beings. Hybrid materials containing organic and inorganic components show potential for gas sensing applications. Polymeric nanohybrids, composed of various polymeric materials and metal/metal oxide nanoparticles, exhibit better performance due to their larger surface area and synergistic effect.
Article
Chemistry, Multidisciplinary
Marjan Hosseinzadeh, Sergio Sanz, Jan van Leusen, Natalya V. Izarova, Euan K. Brechin, Scott J. Dalgarno, Paul Koegerler
Summary: Phosphate ester bonds are stable in nature and can be isolated using a combination of phosphoryl and calix[4]arene moieties. In this study, hydrolyzed phosphoryl-calix[4]arene ligands were formed through Ln(III)-mediated P-OEt bond cleavage in L-PO. The resulting Ln(III) species were trapped as dimers, and the Dy derivative exhibited slow magnetization relaxation. This strategy can be further applied to create a broader range of hydrolyzed platforms that mimic nuclease enzymes.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Inorganic & Nuclear
Dirk Schray, Dennis Westerbeck, Jonas Braun, Yanhua Lan, Silvia Gomez-Coca, Wolfgang Wernsdorfer, Eliseo Ruiz, Christopher E. Anson, Jurgen Schnack, Annie K. Powell
Summary: The synthesis, structural, and magnetic properties of [FeIII4LnIII4(teaH)8(N3)8(H2O)] (Ln = Gd and Y) and its Dy analogue are discussed. The oversimplification of considering both FeIII and GdIII as isotropic ions is shown through magnetic data analysis. The Fe4Gd4 ring exhibits slow magnetization relaxation, and the magnetocaloric properties are well described by density functional theory and the finite-temperature Lanczos method.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Euan K. Brechin, Jurgen Schnack, Marco Evangelisti, Constantinos J. Milios, Thomais G. Tziotzi, David Gracia, Scott J. Dalgarno
Summary: Reaction of Gd(OAc)3 center dot 4H2O, salicylaldehyde, and CH3ONa in MeCN/MeOH leads to the formation of [Gd12Na6(OAc)25(HCO2)5(CO3)6(H2O)12]center dot 9H2O.0.5MeCN (1 center dot 9H2O.0.5MeCN), which exhibits a quadruple-wheel structure composed of two {Na3} and two {Gd6} rings. The magnetic properties of 1 show weak antiferromagnetic interactions between GdIII ions, resulting in a record magnetocaloric effect at low magnetic fields and temperatures. The magnetic entropy change reaches -Delta Sm= 29.3 J kg-1 K-1 for full demagnetization from B = 1 T at T = 0.5 K.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Inorganic & Nuclear
Lucinda R. B. Wilson, Marco Coletta, Mukesh K. Singh, Simon J. Teat, Adam Brookfield, Muralidharan Shanmugam, Eric J. L. McInnes, Stergios Piligkos, Scott J. Dalgarno, Euan K. Brechin
Summary: The reaction of 2,2'-bis-p-Bu-t-calix[4]arene (H8L) with Cu(NO3) (2)center dot 3H(2)O and N-methyldiethanolamine (MedeaH(2)) in a basic dmf/MeOH mixture results in the formation of [Cu-II (16)(L)(2)(Me-dea)(4)(mu(4)-NO3)(2)(mu-OH)(4)(dmf)(3.5)(MeOH)(0.5)(H2O)(2)] (H6L)center dot 16dmf center dot 4H(2)O (4). The metallic skeleton of the compound consists of a tetracapped square prism, [Cu-12], with Cu-II ions housed in the calix[4]arene polyphenolic pockets. Magnetic measurements show antiferromagnetic exchange interactions and a ground state of S = 1, while EPR indicates a large zero-field splitting.
DALTON TRANSACTIONS
(2023)
Article
Materials Science, Multidisciplinary
Johannes Richter, Jurgen Schnack
Summary: The spin-1/2 Heisenberg antiferromagnet on the square-kagome (SK) lattice has been a subject of interest in quantum magnetism due to its high frustration. Recent discoveries of SK spin-liquid compounds further motivate theoretical studies of this model. This study investigates the temperature dependence of various thermodynamic properties of the SK antiferromagnet with different strength of nearest-neighbor bonds J1 and J2. The findings reveal different ground states and low-temperature behaviors depending on the ratio of J2/J1.
Article
Chemistry, Multidisciplinary
Ryan Phelps, Alvaro Etcheverry-Berrios, Euan K. Brechin, J. Olof Johansson
Summary: Ultrafast transient absorption spectra were recorded for [MnIII(cyclam)(H2O)(OTf)][OTf]2 in water to study the equatorial expansion restriction after dxy-dz2 electronic transition. Strong oscillations in the excited state absorption signal were attributed to an excited state wavepacket. The structural rigidity of the cyclam ligand causes a complex reaction coordinate with certain frequencies, leading to a shorter compressed-state lifetime. Complementary density functional theory quantum chemistry calculations support the successful restriction of the wavepacket motion.
Article
Physics, Multidisciplinary
Kilian Irlaender, Juergen Schnack
Summary: This article investigates the usability of magnetic molecules as units in future quantum devices. The authors focus on the coherence time of superpositions of low-lying levels, an important prerequisite for quantum computing. Numerical simulations demonstrate that while toroidal magnetic molecules are often conjectured to have advantages, arrangements of tilted anisotropy axes perform best in many cases.
PHYSICAL REVIEW RESEARCH
(2023)
Article
Chemistry, Inorganic & Nuclear
Eleftheria Agapaki, Angelos B. Canaj, Gary S. Nichol, Euan K. Brechin
Summary: Equimolar amounts of MnBr2 center dot 4H(2)O and HL1 react in a basic MeCN solution to produce [Mn-4(II)(L-1)(4)Br-4(H2O)(4)] (1), with a [Mn-4(II)] tetrahedral metallic skeleton and a [Mn-4(II)(mu(3)-O)(4)] cubane cluster core. Replacement of MnBr2 center dot 4H(2)O with Mn(O2CMe)(2)center dot 4H(2)O yields [(Mn2Mn12O2)-Mn-III-O-II(L-1)(4)(OAc)(22)] (2), which can be described as a series of edge-sharing [Mn-4] tetrahedra that form a linear array with a corkscrew-like twist in each [Mn-2] pair. Reaction of the triangle [(Mn3O)-O-III(OAc)(6)(py)(3)](ClO4) instead of a Mn-II salt results in [(Mn14Mn4O14)-Mn-III-O-I(L-1)(4)(HL1)(2)(OAc)(18)(H2O)(2)] (3), featuring three vertex-sharing [Mn-4(III)] butterflies flanked by a [Mn-4(III)] cubane and a [(Mn2Mn2II)-Mn-III] tetrahedron. Magnetic measurements of 1-3 indicate antiferromagnetic exchange interactions, with a diamagnetic ground state for [Mn-4] (1) and Single-Molecule Magnet (SMM) behavior with U-eff = 22 K for [Mn-18] (3).
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Multidisciplinary
Thomais G. Tziotzi, David Gracia, Scott J. Dalgarno, Juergen Schnack, Marco Evangelisti, Euan K. Brechin, Constantinos J. Milios
Summary: The reaction of Gd(OAc)3 center dot 4H2O, salicylaldehyde, and CH3ONa in MeCN/MeOH yielded [Gd12Na6(OAc)25(HCO2)5(CO3)6(H2O)12]center dot 9H2O.0.5MeCN, which consists of a quadruple-wheel composed of two {Na3} and two {Gd6} rings. The magnetic properties of this compound exhibit weak antiferromagnetic interactions between GdIII ions, resulting in a record magnetocaloric effect at low temperatures and applied magnetic fields. The magnetic entropy change reaches -Delta Sm= 29.3 J kg-1 K-1 for full demagnetization at T = 0.5 K from B = 1 T.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Inorganic & Nuclear
Emily H. Payne, Lucinda R. B. Wilson, Mukesh K. Singh, Gary S. Nichol, J. R. Stewart, V. Garcia-Sakai, R. A. Ewings, Harry Lane, Juergen Schnack, Chris Stock, Euan K. Brechin
Summary: In a basic MeOH solution, the solvothermal reaction of Ni(ClO4)(2)center dot 6H(2)O with hmpH and picH leads to the formation of [Ni-7(hmp)(7.55)(pic)(4.45)](ClO4)(2)center dot 6MeOH (1 center dot 6MeOH) directly upon cooling the mother liquor. Magnetic measurements and DFT calculations reveal the characteristics of the metallic skeleton of compound 1.
INORGANIC CHEMISTRY FRONTIERS
(2023)
Article
Materials Science, Multidisciplinary
Florian Johannesmann, Jannis Eckseler, Henrik Schlueter, Juergen Schnack
Summary: We investigate the one-magnon dynamics of the antiferromagnetic delta chain, which serves as a paradigmatic example of tunable equilibration. Depending on the ratio of nearest and next-nearest exchange interactions, the spin system exhibits either a flat band or dispersive bands, and we provide analytical and numerical insight into this phenomenon.
Review
Chemistry, Multidisciplinary
Dan He, Yawen Li, Fuwen Zhao, Yuze Lin
Summary: High trap density in organic solar cells leads to localized charge carriers and reduced carrier lifetime, limiting device efficiency. This feature article summarizes the recent advances of trap suppression by material design and device engineering.
CHEMICAL COMMUNICATIONS
(2024)
Review
Chemistry, Multidisciplinary
Olivier Monfort, Arshitha Madhusudhan, Martin Motola
Summary: This article presents the advantages of coupling photocatalysis and Fenton-based processes for environmental remediation and discusses their synergy. It critically examines the simultaneous triggering of these two processes and provides insights into research approaches. The study aims to enhance understanding of this complex process and highlight the potential integration of new catalysts in current wastewater treatment technology.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Manideepa Dhar, Chittaranjan Mishra, Avijit Das, Uttam Manna
Summary: An approach of 'polymerization of monomers in its aggregated form' has been introduced to tailor the water wettability of fibrous and porous substrates, achieving hydrophobicity to superhydrophobicity transition, as well as patterned wettability. This facile chemical method provides a durable coating with adjustable and patterned wettability for various potential applications.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Saswat Ranjan Bhoi, Chhanda Debnath, Shikha Gandhi
Summary: In this article, a novel catalytic reaction using Pd(0) and Bronsted acid is reported for the synthesis of biologically important imidazolidinone-fused N-heterocycles through redox-neutral intramolecular N-allylation of indoles and pyrroles with alkynes. This atom-economical method is applicable to a wide range of substrates and eliminates the need for leaving groups or oxidizing agents commonly used in traditional allylation reactions.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Longkun Chen, Mingshuai Zhang, Meichen Liu, Zhuoyuan Liu, Yuetong Qiu, Zhilai Zhang, Fuchao Yu, Jiuzhong Huang
Summary: In this study, an efficient Rh(III)-catalyzed selective mono- and dual-C-H bond functionalization/cyclization with iodonium ylide as the sole coupling partner was demonstrated. Fused benzodiazepine skeletons were obtained in excellent yields, providing an improved approach to dual C-H unsymmetrical functionalization.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Alice Kennett, Sven Epple, Gabriella van der Valk, Irene Georgiou, Evelyne Gout, Romain R. Vives, Angela J. Russell
Summary: This study presents the design and synthesis of sulfated disaccharide inhibitors based on IdoA(2S)-GlcNS(6S), which showed potent inhibition of Sulf-2. The results suggest that IdoA(2S)-GlcNS(6S) is the shortest fragment size required for effective inhibition of Sulfs, and a trisulfated disaccharide is identified as the minimal fragment size of heparan sulfate for effective endosulfatase inhibition.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Mauro Garbini, Andrea Brunetti, Riccardo Pedrazzani, Magda Monari, Massimo Marcaccio, Giulio Bertuzzi, Marco Bandini
Summary: The self-adaptability of galvanostatic electrolysis was found to be helpful in a multistage chemo- and diastereoselective electrochemically promoted cyclodimerization of chalcones. Through a series of reductive events, densely functionalized cyclopentanes with five contiguous stereocenters were obtained (25 examples, yields up to 95%, dr values up to >20:1). Further experimental and electrochemical investigations indicated the crucial role of dynamic kinetic resolution of the aldol intermediate in the reaction mechanism.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Dhananjay S. Nipate, Neha Meena, Prakash N. Swami, Krishnan Rangan, Anil Kumar
Summary: In this study, the synthesis of functionalized benzo[a]phenazines and indazolo[2,3-a]quinolines was achieved through Rh(III)-catalyzed oxidative annulation of 2-arylquinoxalines and 2-aryl-2H-indazoles with allyl alcohols. The method showed a wide substrate scope, excellent functional group tolerance, good to high yields of annulated products, and the capability for scaled-up synthesis. A tentative mechanism of the annulation reaction was proposed based on a preliminary mechanistic investigation.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Ruonan Zhang, Abudukadi Tudi, Xia Yang, Xuping Wang, Zhihua Yang, Shujuan Han, Shilie Pan
Summary: A new lead tellurium borate material with a unique fundamental building block [B4O10] was synthesized and found to exhibit high birefringence. The structure-property relationship was discussed using first-principles calculations.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Amresh Kumar Singh, Baishali Thakurta, Anupam Giri, Monalisa Pal
Summary: This study introduces three key concepts for the quick synthesis of large-scale high-quality 2D materials films and their utilization in device fabrication.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Reina Hagiwara, Shun Nishimura, Kosuke Okeyoshi
Summary: A copolymer-conjugated nanocatalytic system has been developed to improve electron transfer and enhance photoinduced H2 generation.
CHEMICAL COMMUNICATIONS
(2024)
