Article
Engineering, Electrical & Electronic
Yuan Gao, Binghui Li, Rui Wang, Qinghui Yan, Jiangtao Huangfu, Dexin Ye
Summary: The study proposes a universal approach to achieve polarization-independent broadband angular selectivity by introducing electrically and magnetically anisotropic diamagnetic medium into multiple 1-D photonic crystal stacks. This method is simple, robust, and scalable from near-zero frequencies to terahertz frequencies, showing promising practical applications.
IEEE TRANSACTIONS ON ANTENNAS AND PROPAGATION
(2022)
Article
Nanoscience & Nanotechnology
Jiao Tang, Zhe Li, Shuai Wan, Zejing Wang, Chengwei Wan, Chenjie Dai, Zhongyang Li
Summary: The study demonstrates the feasibility of angular multiplexing switchable nanoprinting with independent amplitude encryption based on visible-frequency metasurfaces, paving the way for promising applications in optical information encryption/concealment, multifunctional switchable devices, and advanced eyeglass-free 3D stereoscopic displays.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Jieye Lin, Reagan J. Meredith, Allen G. Oliver, Ian Carmichael, Anthony S. Serianni
Summary: Seven doubly C-13-labeled isotopomers of various methylated glucopyranosides were prepared, crystallized, and studied using X-ray crystallography and solid-state C-13 NMR spectroscopy. The experimental dependence of (2)J(C1,C3) values on C-O bond conformation involving the central carbon of geminal C-C-C coupling pathways was found to be in good agreement with density functional theory calculations. These findings provide new evidence supporting the use of C-13 NMR spin-couplings as constraints in conformational modeling of saccharides in solution.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Optics
Qixiang Sun, Yinuo Lu, Yadong Liu, Lidan Xiao, Yong Liu, Bing Yan
Summary: The low-lying electronic states correlated to the lowest dissociation limit of SnF+ were investigated using the multireference configuration interaction method. The spectroscopic constants of the bound states of SnF+ were determined based on the computed potential energy curves. The study provides insights into the spectroscopy and dynamics of electronic excited states of the SnF+ ion.
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
(2022)
Article
Astronomy & Astrophysics
Konstantinos Tanidis, Stefano Camera
Summary: We present a new, model-independent measurement of the clustering amplitude of galaxies and the growth of cosmic large-scale structures from the BOSS 12th data release. The measurements show excellent agreement with theoretical predictions and previous analyses by the BOSS collaboration. This method provides a new tool for studying the cosmic large-scale structure.
ASTROPHYSICAL JOURNAL
(2023)
Article
Optics
Jiaqi Liu, Yongzhi Cheng, Fu Chen, Hui Luo, Xiangcheng Li
Summary: A metasurface is designed to generate vortex beams at three distinct terahertz frequencies by utilizing unit-cell structures and geometric phase principle. The designed metasurface enables the generation of reflective vortex beams with high mode purity, offering potential applications in THz communication.
JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS
(2022)
Article
Astronomy & Astrophysics
Anthony J. Mannucci, Ryan McGranaghan, Xing Meng, Olga P. Verkhoglyadova
Summary: This paper analyzes magnetosphere-ionosphere coupling from a reference frame-independent perspective and discusses the impact of relativity on the physical theories of this coupling. The study shows that ion-neutral relative velocities and collisions play a crucial role in the physics of magnetosphere-ionosphere coupling.
JOURNAL OF GEOPHYSICAL RESEARCH-SPACE PHYSICS
(2022)
Article
Astronomy & Astrophysics
J. Crass, A. Bechter, B. Sands, D. King, R. Ketterer, M. Engstrom, R. Hamper, D. Kopon, J. Smous, J. R. Crepp, M. Montoya, O. Durney, D. Cavalieri, R. Reynolds, M. Vansickle, E. Onuma, J. Thomes, S. Mullin, C. Shelton, K. Wallace, E. Bechter, A. Vaz, J. Power, G. Rahmer, S. Ertel
Summary: Efficient injection of light into single-mode fibres is crucial for diffraction-limited astronomical spectroscopy on ground-based telescopes. The iLocater spectrograph, with its front-end fibre injection system designed for the Large Binocular Telescope, achieved successful on-sky performance, marking a significant milestone in the development of efficient ground-based SMF-fed astronomical instruments.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2021)
Article
Mechanics
S. Mukherjee, H. Roy
Summary: This research proposes a flexible disk coupling for a misaligned propeller shaft, which can compensate for misalignment to some extent and affect the system dynamics.
MECHANICS BASED DESIGN OF STRUCTURES AND MACHINES
(2022)
Article
Optics
Bin Chen, Ziliang Ruan, Kaixuan Chen, Liu Liu
Summary: A metal-based one-dimensional grating coupler is designed and demonstrated on an x-cut lithium-niobate-on-insulator wafer structure for a polarization-independent fiber interface. By using a metal-based plasmonic mode, the diffractive angle for the two polarized modes in the lithium niobate ridge waveguide can be tuned to be the same, effectively reducing the polarization dependence of the grating coupler.
Article
Optics
Yadong Liu, Rui Li, Yahong Liu, Yong Liu, Jianlei Xue, Bing Yan
Summary: The 19 A-S states and the low-lying S2 states of NaS molecule were calculated using MRCI method, with investigations on their potential energy curves, spectroscopic constants, and dipole moments. The predissociation mechanism and transition properties of NaS molecule were also studied, providing insights for further experimental research.
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
(2021)
Article
Optics
Yu-Shan Chen, Dan Meng, Wen-Zhuang Ma, Wei Chen, Ping-Ping Zhuang, Wen Chen, Zhi-Chun Fan, Chao Dou, Yu Gu, Jing Liu
Summary: The proposed sensing scheme utilizes an all-dielectric grating metasurface and angular scanning of polarized light to enhance the interaction between light and analytes, enabling broadband enhancement for detecting various substances and facilitating sensing and analysis of trace substances in the mid-infrared region.
Article
Physics, Multidisciplinary
Emilio Fiordilino
Summary: Two protocols are presented in this study to set an upper limit on claimed variations in atomic position, both involving the use of delayed laser pulses to drive the atoms. The distinct positions of the laboratory due to Earth’s motion affect the dynamics of the atoms. These protocols improve the reported upper limit of Delta/ and induce chaotic evolution in the atom, showcasing an example of parametric chaos.
EUROPEAN PHYSICAL JOURNAL PLUS
(2021)
Article
Spectroscopy
Yunguang Zhang, Qihao Wang, Simin Ni, Lingling Ji, Zhanli Cao, Jiangxia Qi
Summary: The influence of spin-orbit coupling on the cooling of NH molecular laser is investigated using ab initio theory, with results obtained for potential energy curves, spectral constants, transition dipole moment, permanent dipole moment, Franck-Condon factors, and radiative lifetime of NH molecule.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Engineering, Electrical & Electronic
Fazel Ghiasvand, Hamid Heidar, Morteza Kazerooni, Emad Hamidi
Summary: This paper thoroughly investigates an inhomogeneous planar radome (IPR) from an electromagnetic perspective, achieving a radome with frequency-independent response and angular stability by manipulating the dielectric Permittivity Profile Variation (PPV) function.
AEU-INTERNATIONAL JOURNAL OF ELECTRONICS AND COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Francisco A. Martins, Matheus P. Freitas
Summary: This study investigates the conformational behavior of HCHs and HFHs through quantum-chemical calculations, and explores their potential as biological compounds by docking them inside potential targets. The results suggest that HFHs could serve as alternatives to HCHs with similar ligand-protein interactions, and highlight the role of fluorine in distribution and bioaccumulation.
Article
Biochemistry & Molecular Biology
Marta Wojnowska, Xuan Feng, Yawen Chen, Hai Deng, David O'Hagan
Summary: The gene cluster related to the biosynthesis of fluoro- and sulfamyl-metabolite nucleocidin in Streptomyces calvus was investigated through gene knockouts. Most of the deletions did not affect fluorometabolite production, while some specifically abolished sulfamylation or fluorination. Two genes belonging to a phosphoadenosine phosphosulfate (PAPS) gene cluster were found to be essential for sulfamyl assembly. Three genes were essential for fluorination, but their protein product activities are still unknown. These findings provide important genetic information for studying the enzymology of nucleocidin biosynthesis.
Article
Chemistry, Multidisciplinary
Zeguo Fang, Cihang Yu, Michael Buhl, David O'Hagan
Summary: Stimulated by a suggestion, deuterated isotopologues of cycloalkanes were prepared to investigate their polarity. The results showed that the Deuterium-labeled hexafluorocyclohexane is not more polar than its protio form, while deuterated cyclopentane may indeed be slightly more polar than the unlabeled compound. The retention time analysis also indicated the increased polarity associated with perdeuteration.
HELVETICA CHIMICA ACTA
(2023)
Article
Chemistry, Physical
Bruno A. Piscelli, David O'Hagan, Rodrigo A. Cormanich
Summary: The importance of electrostatic nonconventional hydrogen bonds (NCHBs) for the pseudo-anomeric effect of 4-substituted methoxycyclohexanes was evaluated using theory. By deconvoluting electrostatic effects from other contributing effects, it was found that there is an interesting interplay between sigma CH -> sigma CX* hyperconjugation and the electropositive charge on 3,5-axial hydrogens (Hax). Better sigma CX* (or pi CO*) acceptors increase the charge on 3,5-CHax, which in turn strengthens C delta+Hax center dot center dot center dot delta-OMeNCHB interactions.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Min Xu, Chencheng Liu, Aaron B. Naden, Herbert Fruechtl, Michael Buehl, John T. S. Irvine
Summary: The in situ formation of bi-metallic nanoparticles on B-site co-doped perovskite fibers is investigated. These fibers exhibit a high degree of exsolution, with NiCo or Ni3Fe bi-metallic nanoparticles with average diameters of 29 nm and 35 nm respectively. These perovskite fibers are used as cathode materials in pure CO2 electrolysis cells and show improved performance after in situ electrochemical switching.
Article
Chemistry, Multidisciplinary
Claire N. Brodie, Aniekan E. Owen, Julian S. Kolb, Michael Buhl, Amit Kumar
Summary: Polyethyleneimines have various applications in products like detergents, adhesives, cosmetics, and processes such as tissue culture, gene therapy, and CO2 capture. The current production method for branched polyethyleneimines uses a highly toxic, volatile, and mutagenic feedstock called aziridine, which raises significant health and environmental concerns. This study presents a novel approach to synthesize branched polyethyleneimine derivatives using safer, environmentally friendly, commercially available, and potentially renewable feedstocks such as ethylene glycol and ethylenediamine. The reaction is catalyzed by an abundant metal, manganese, and produces water as the only by-product.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Editorial Material
Chemistry, Medicinal
David O'Hagan, Robert J. Young
MEDICINAL CHEMISTRY RESEARCH
(2023)
Article
Biochemistry & Molecular Biology
Xiaotong Zhang, John Barrow, Tanja van Mourik, Michael Buhl
Summary: Using a combination of unconstrained and constrained molecular dynamics simulations, the binding affinities between two porphyrin derivatives (TMPyP4 and TEGPy) and the G-quadruplex (G4) of a DNA fragment modeling the insulin-linked polymorphic region (ILPR) were evaluated. The calculated and observed absolute free binding energy of TMPyP4 showed excellent agreement, thanks to the refined potential of mean force (PMF) approach. The study predicts a higher binding affinity of IPLR-G4 towards TEGPy, attributed to the stabilization provided by the polyether side chains of TMPyP4 through hydrogen bonding with the ether oxygen atoms.
Article
Biochemistry & Molecular Biology
Oluwayinka O. Oke, Yawen Chen, Chukwuemeka Isanbor, Olayinka T. Asekun, David O'Hagan
Summary: This paper describes efficient conversion methods of fluorinated and trifluoromethyl-substituted benzoic acids to benzamides using the soil bacteria Streptomyces sp. JCM9888, as well as the efficient reduction of the same substrates to benzyl alcohols using the fungus Cunninghamella elegans. These biotransformations show surprising efficiency and may have disruptive potential in process chemistry.
BIOCATALYSIS AND BIOTRANSFORMATION
(2023)
Article
Chemistry, Medicinal
Yohann J. G. Renault, Jiayin Diao, David B. Cordes, Katie Leach, David O'Hagan
Summary: This article presents a synthetic route that combines MacMillan organocatalytic asymmetric a-fluorination and reductive amination to access bioactive beta-fluoroamines. The method is demonstrated through the synthesis of (S)-3-fluoro-gamma-aminobutyric acid (3F-GABA) and the stereoisomers of beta-fluoroamines of cinacalcet, tecalcet, fendiline, and NPS R-467. The binding preference of the stereoisomers to the calcium receptor (CaR) was assessed through a CaR receptor assay, which revealed conformations favored by the electrostatic gauche effect.
MEDICINAL CHEMISTRY RESEARCH
(2023)
Article
Biochemistry & Molecular Biology
Anna E. Tarcza, Alexandra M. Z. Slawin, Cameron L. Carpenter-Warren, Michael Buhl, Petr Kilian, Brian A. Chalmers
Summary: A series of oxidized acenaphthene species with peri-substituted phosphorus and selenium have been isolated and characterized. The presence of two major rotamers in solution has been observed and identified using NMR spectroscopy, VT NMR, DFT calculations, and solid-state NMR. The oxidation process leads to the loss of through-space coupling.
Article
Chemistry, Multidisciplinary
Conor L. Oates, Alister S. Goodfellow, Michael Buehl, Matthew L. Clarke
Summary: A manganese catalyst with a P,N,N ligand that coordinates to the face of the metal catalyzes the hydrogenation of imines derived from indanone derivatives with high enantioselectivity. The generation of imines does not require an activating group and can be done in situ. The selectivity can be explained by DFT calculations.
Article
Chemistry, Physical
Shahbaz Ahmad, Ellis Crawford, Muhammad Bilal, Johannes G. de Vries, Michael Buhl
Summary: The detailed mechanism for ruthenium-catalysed selective reduction of cardanol derivatives by transfer hydrogenation has been fully characterised at the B3PW91-D3/ECP2/PCM//B3PW91/ECP1 level of density functional theory. The catalytic cycle involves the hydrogenation of the triene cardanol giving the diene product via a highly stable eta(3)-allylic intermediate. The further reduction to the cardanol monoene product required elevated temperatures and had a high overall barrier, explaining the observed selectivity towards the monoene product.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Ding Yuan, Alister S. Goodfellow, Kevin Kasten, Zhuan Duan, Tengfei Kang, David B. Cordes, Aidan P. Mckay, Michael Buhl, Gregory R. Boyce, Andrew D. Smith
Summary: This study demonstrates the enantioselective conjugate addition of carbo- and heterocyclic alpha-substituted beta-ketoesters to alpha,beta-unsaturated aryl esters using HyperBTM as a catalyst. Divergent diastereoselectivity is observed depending on the substituents of the beta-ketoesters, but both cyclopentanone-derived and indanone-derived beta-ketoesters generate desired products with high selectivity.
Article
Chemistry, Physical
Edoardo Fusco, Sharon E. Ashbrook, Michael Buhl
Summary: In this study, DFT predictions were made for the paramagnetic Nuclear Magnetic Resonance (pNMR) spectra of small molecular models based on the Cu(ii)-paddlewheel dimer motif found in metal-organic frameworks (MOFs). Potential point defects with spin-1/2 were explored through electron paramagnetic resonance (EPR) experiments. Defects were considered through substitution of one Cu(ii) center with protons or through one-electron reduction, resulting in a mixed-valence dimer. While most defects had similar pNMR shifts to non-defective MOFs at room temperature, their detection and identification could be achieved based on their distinct temperature dependence.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
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)
