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The impact of gas purity on observed reactivity with NO using inductively coupled plasma tandem mass spectrometry

By pubs.rsc.org
Published On ::

Analyst, 2024, Advance Article
DOI: 10.1039/D4AN01227E, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Amanda D. French, Kirby P. Hobbs, Richard M Cox, Isaac J. Arnquist
Interference removal in inductively coupled plasma tandem mass spectrometry (ICP-MS/MS) is strongly dependent on the gas selected for use within the collision/reaction cell.
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A rapid and ultrasensitive paper sensor for Bacillus cereus Haemolysin BL detection

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Analyst, 2024, 149,5243-5254
DOI: 10.1039/D4AN00813H, Paper
Chunhao Wei, Xinxin Xu, Lingling Guo, Aihua Qu, Aihong Wu, Chuanlai Xu, Hua Kuang
LFIA has been successfully applied to actual sample detection for Hbl B and L2, with an LOD of 1 ng mL−1.
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A lateral strip assay for ultrasensitive detection of glyphosate in soybeans and corn

By pubs.rsc.org
Published On ::

Analyst, 2024, 149,5232-5242
DOI: 10.1039/D4AN00958D, Paper
Xuyang Ma, Liqiang Liu, Shanshan Song, Hua Kuang, Chuanlai Xu, Xinxin Xu
The determination of glyphosate in soybean (a) and corn (b) samples using a lateral strip assay.
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Rapid quantification of disaccharide isomers by derivatization in combination with ion mobility spectrometry in beer and milk

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Analyst, 2024, 149,5298-5305
DOI: 10.1039/D4AN00995A, Paper
Keqi Ye, Jiacheng Ye, Yinghua Yan, Chuan-Fan Ding
This work introduces rapid quantification of disaccharide isomers by derivatization in combination with ion mobility spectrometry in beer and milk.
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A novel electrochemiluminescent sensor based on AgMOF@N-CD composites for sensitive detection of trilobatin

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Published On ::

Analyst, 2024, 149,5265-5276
DOI: 10.1039/D4AN01102C, Paper
Longmei Yao, Xue Mei, Jiajia Zhi, Wenchang Wang, Qingyi Li, Ding Jiang, Xiaohui Chen, Zhidong Chen
In this study, a novel electrochemiluminescent (ECL) sensor for highly sensitive detection of trilobatin (Tri) was developed based on silver metal–organic frameworks (AgMOFs) and nitrogen-doped carbon quantum dots (N-CDs).
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Engineering fluorescent NO probes for live-monitoring cellular inflammation and apoptosis

By pubs.rsc.org
Published On ::

Analyst, 2024, 149,5306-5312
DOI: 10.1039/D4AN00747F, Paper
Qun Wu, Chengbin Liu, Yifan Liu, Tao Li
A fluorescent probe for live-cell imaging of nitric oxide (NO) allows for sensitive detection of NO in cancer cells, thereby enabling real-time monitoring of doxorubicin-induced apoptosis and lipopolysaccharide-triggered inflammatory responses.
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A cerium-doped tungsten trioxide-functionalized sensing platform for photoelectrochemical detection of ascorbic acid with high sensitivity

By pubs.rsc.org
Published On ::

Analyst, 2024, 149,5206-5212
DOI: 10.1039/D4AN01165A, Paper
Xueying Zhu, Tikai Liang, Dianping Tang
A highly efficient photoelectrochemical (PEC) strategy was proposed for the determination of ascorbic acid (AA).
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An ultra-sensitive ammonia sensor based on a quartz crystal microbalance using nanofibers overlaid with carboxylic group-functionalized MWCNTs

By pubs.rsc.org
Published On ::

Analyst, 2024, 149,5191-5205
DOI: 10.1039/D4AN01061B, Paper
Ahmad Hasan As'ari, Rizky Aflaha, Laila Katriani, Ahmad Kusumaatmaja, Iman Santoso, Rike Yudianti, Kuwat Triyana
Utilizing the specific interaction between carboxylic groups and ammonia gas has led to the development of an ultra-sensitive ammonia sensor based on a quartz crystal microbalance using nanofibers overlaid with carboxylic group-functionalized MWCNTs.
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Reference-free quantitative mass spectrometry in the presence of nonlinear distortion caused by in situ chemical reactions among constituents

By pubs.rsc.org
Published On ::

Analyst, 2024, 149,5320-5328
DOI: 10.1039/D4AN00961D, Paper
Yusuke Hibi
Nonlinear reference-free analysis in pyrolysis-MS enables accurate compositional analysis even in reactive and interactive systems.
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A sulphide resistant Ag|AgCl reference electrode for long-term monitoring

By pubs.rsc.org
Published On ::

Analyst, 2024, 149,5225-5231
DOI: 10.1039/D4AN01076K, Paper
Open Access
David S. Macedo, Mikko Vepsäläinen, Theo Rodopoulos, Stephen Peacock, Conor F. Hogan
Solid state reference electrodes (SSREs) with suspended AgCl are resistant to sulphide poisoning. Sulphide species are precipitated as Ag2S, inhibiting their diffusion through the polymer composite.
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Automatic detection of fluorescent droplets for droplet digital PCR: a device capable of processing multiple microscope images

By pubs.rsc.org
Published On ::

Analyst, 2024, 149,5213-5224
DOI: 10.1039/D4AN01028K, Paper
Kaihao Mao, Ye Tao, Wenshang Guo, Qisheng Yang, Meiying Zhao, Xiangyu Meng, Yinghao Zhang, Yukun Ren
An automated microscope image detection device (A-MMD) is designed to detect fluorescent droplets in droplet digital PCR images captured by multiple microscopes.
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Alterations of the chemical profile of cholesterol in cancer tissue as traced with ToF-SIMS

By pubs.rsc.org
Published On ::

Analyst, 2024, 149,5344-5352
DOI: 10.1039/D4AN01050G, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Auraya Manaprasertsak, Julhash U. Kazi, Catharina Hagerling, Kenneth J. Pienta, Per Malmberg, Emma U. Hammarlund
This study uses Time-of-Flight Secondary Ion Mass Spectrometry (ToF-SIMS) to analyze cholesterol alterations in cancer tissue, revealing changes in fragmentation and isotopes that suggest potential diagnostic vulnerabilities.
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A highly sensitive and reproducible fluorescence sensor for continuously measuring hydrogen peroxide at the sub-ppm level

By pubs.rsc.org
Published On ::

Analyst, 2024, 149,5353-5359
DOI: 10.1039/D4AN00975D, Paper
Yang Yang, Rui Jiang, En-lai Yang, Jiahao Liang, Ying Xu, Xu-dong Wang
Highly sensitive and reversible fluorescence H2O2 sensor with a limit of detection of 0.02 ppm had been developed. The sensor responded rather fast, had high stability, and can be massively produced with good batch-to-batch consistency.
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Surface-enhanced Raman spectroscopy with single cell manipulation by microfluidic dielectrophoresis

By pubs.rsc.org
Published On ::

Analyst, 2024, Advance Article
DOI: 10.1039/D4AN00983E, Paper
Kwanhwi Ko, Hajun Yoo, Sangheon Han, Won Seok Chang, Donghyun Kim
The combination of dielectrophoresis and surface-enhanced Raman spectroscopy provides an effective method for analyzing the Raman characteristics and the dielectrophoretic behavior of polystyrene beads and U-87MG cells in a microfluidic environment.
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The development of a method to produce diagnostic reagents using LaNiO3 nanospheres and their application in nanozyme-linked immunosorbent assay for the colorimetric screening of C-reactive protein with high sensitivity

By pubs.rsc.org
Published On ::

Analyst, 2024, Advance Article
DOI: 10.1039/D4AN01160K, Paper
Maria Nikitina, Pavel Khramtsov, Stepan Devyatov, Rishat Valeev, Marina Eryomina, Andrey Chukavin, Mikhail Rayev
LaNiO3 nanosphere-based NLISA has been demonstrated for the first time. The assay enables the CRP effective detection with high sensitivity.
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Phenoxy-1,2-dioxetane-Based Activatable Chemiluminescent Probes: Tuning of Photophysical Properties for Tracing Enzymatic Activities in Living Cells

By pubs.rsc.org
Published On ::

Analyst, 2024, Accepted Manuscript
DOI: 10.1039/D4AN01082E, Critical Review
Open Access
Jagpreet Singh Sidhu, Gurjot Kaur, Atharva Rajesh Chavan, Mandeep Chahal, Rajeev Taliyan
The use of chemiluminophores for tracing enzymatic activities in live-cell imaging has gained significant attention, making them valuable tools for diagnostic applications. Among various chemiluminophores, the phenoxy-1,2-dioxetane scaffold exhibits significant...
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In situ study of the interactions between metal surfaces and cationic surfactant corrosion inhibitors by surface-enhanced Raman spectroscopy coupled with visible spectroscopy

By pubs.rsc.org
Published On ::

Analyst, 2024, 149,5372-5380
DOI: 10.1039/D4AN00861H, Paper
Open Access
Felix Frank, Daniela Tomasetig, Peter Nahringbauer, Wolfgang Ipsmiller, Gerd Mauschitz, Karin Wieland, Bernhard Lendl
Coupling Raman and VIS spectroscopy enables the study of AgNP aggregations induced by surfactants.
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Advancing cerumen analysis: exploring innovative vibrational spectroscopy techniques with respect to their potential as new point-of-care diagnostic tools

By pubs.rsc.org
Published On ::

Analyst, 2024, 149,5381-5393
DOI: 10.1039/D4AN00868E, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Edoardo Farnesi, Matteo Calvarese, Chen Liu, Carl Messerschmidt, MohammadSadegh Vafaeinezhad, Tobias Meyer-Zedler, Dana Cialla-May, Christoph Krafft, Jonas Ballmaier, Orlando Guntinas-Lichius, Michael Schmitt, Jürgen Popp
The study demonstrates the potential of advanced vibrational spectroscopy to reveal the complex molecular composition of cerumen, suggesting its promising application as a non-invasive diagnostic tool for identifying disease-related biomarkers.
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Selection of DNA aptamers for detecting metronidazole and ibuprofen: two common additives in soft drinks

By pubs.rsc.org
Published On ::

Analyst, 2024, 149,5482-5490
DOI: 10.1039/D4AN01186D, Paper
Jin Wang, Xiangmei Li, Hongtao Lei, Juewen Liu
Using capture-SELEX, short aptamers for metronidazole and ibuprofen were isolated and they can be used for the detection of these drugs illicitly added to soft drinks.
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Effects of media composition and light exposure on the electrochemical current response during scanning electrochemical microscopy live cell imaging

By pubs.rsc.org
Published On ::

Analyst, 2024, 149,5555-5562
DOI: 10.1039/D4AN01075B, Paper
Nikita Thomas, Mengzhen Lyu, Jadon Khouv, Dhésmon Lima, Sabine Kuss
The cellular electrochemical current response is impacted by media composition and light exposure during scanning electrochemical microscopy (SECM).
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Nanozyme linked multi-array gas driven sensor for real-time quantitative detection of Group A streptococcus

By pubs.rsc.org
Published On ::

Analyst, 2024, 149,5433-5442
DOI: 10.1039/D4AN00787E, Paper
Qi Wang, Pei Liu, Ke Xiao, Wenying Zhou, Jinfeng Li, Yun Xi
Group A streptococcus (GAS) is a pathogen typically transmitted through respiratory droplets and skin contact, causing an estimated 700 million mild non-invasive infections worldwide each year.
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Imaging specific proteins in living cells with small unnatural amino acid attached Raman reporters

By pubs.rsc.org
Published On ::

Analyst, 2024, 149,5476-5481
DOI: 10.1039/D4AN00758A, Paper
Erli Cai, Yage Chen, Jing Zhang, Haozheng Li, Yiran Li, Shuai Yan, Zhiyong He, Quan Yuan, Ping Wang
For living HeLa cells, we report a small and minimally-invasive Raman reporter (about 2 aa and <1 kDa), which can be site-specifically introduced into proteins by genetic codon expansion combined with tetrazine ligation.
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Acoustic levitation and manipulation of columns of droplets with integrated optical detection for parallelisation of reactions

By pubs.rsc.org
Published On ::

Analyst, 2024, 149,5546-5554
DOI: 10.1039/D4AN01096E, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Ruchi Gupta, Nicholas J. Goddard
In this work, acoustically levitated droplets serve as wells of microtitre plates and are acoustically manipulated to perform chemical and biological reactions in a non-contact fashion.
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Liquid saliva-based Raman spectroscopy device with on-board machine learning detects COVID-19 infection in real-time

By pubs.rsc.org
Published On ::

Analyst, 2024, 149,5535-5545
DOI: 10.1039/D4AN00729H, Paper
Open Access
Katherine J. I. Ember, Nassim Ksantini, Frédérick Dallaire, Guillaume Sheehy, Trang Tran, Mathieu Dehaes, Madeleine Durand, Dominique Trudel, Frédéric Leblond
Raman spectroscopy and machine learning is used in combination to detect COVID-19 positive saliva in liquid form.
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An improved cancer diagnosis algorithm for protein mass spectrometry based on PCA and a one-dimensional neural network combining ResNet and SENet

By pubs.rsc.org
Published On ::

Analyst, 2024, Advance Article
DOI: 10.1039/D4AN00784K, Paper
Liang Ma, Wenqing Gao, Xiangyang Hu, Dongdong Zhou, Chenlu Wang, Jiancheng Yu, Keqi Tang
An improved cancer diagnosis algorithm for protein mass spectrometry based on PCA and 1D neural network combining ResNet and SENet is proposed and successfully applied to the diagnosis of ovarian cancer with high accuracy and strong fitting ability.
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α-MnO2 catalysts with efficient ozone-catalyzed decomposition under high humidity conditions

By pubs.rsc.org
Published On ::

Analyst, 2024, Accepted Manuscript
DOI: 10.1039/D4AN01095G, Paper
Jiafan Ji, Qianqian Yan, Yi Chen, Gaosheng Zhao, Bin Jia, Li Xu, Ping Cheng
Ground-level ozone pollution poses significant risks to both ecosystems and human health, necessitating the implementation of effective control strategies. This investigtion concentrated on a monolithic ozone degradation catalyst composed of...
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A Novel Light-Harvesting ZIF-9-TCPP as a Promising FRET-based Ratiometric Fluorescence Probe for Sperm Mobility

By pubs.rsc.org
Published On ::

Analyst, 2024, Accepted Manuscript
DOI: 10.1039/D4AN01305K, Paper
Yi-Xuan Li, Yu-Xuan Dai, Ju-Zheng Wang, Jérôme Chauvin, Xueji Zhang, Serge Cosnier, Robert Marks, Dan Shan
The concentration of zinc ions in semen is significantly correlated to the sperm viability and male fertility. In this work, a reliable ratiometric fluorescence probe (ZIF-9-TCPP) based on the efficient...
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Near-infrared frequency upconversion fluorescent probe for rapid and sensitive visual detection of sulfur dioxide

By pubs.rsc.org
Published On ::

Analyst, 2024, Accepted Manuscript
DOI: 10.1039/D4AN01269K, Paper
Hong Zeng, Xiao Ma, Shufen Pan, Yuting Han, Yanyan Tang, Yulan Fan, Yongquan Wu
Inflammation is a complex physiological response involving various cellular and molecular events. Sulfur dioxide (SO2), which is usually in the form of HSO3- and SO32- under physiological conditions, plays a...
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Towards high-resolution water isotope analysis in ice cores using laser ablation – cavity ring-down spectroscopy

By pubs.rsc.org
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Analyst, 2024, Advance Article
DOI: 10.1039/D4AN01054J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Eirini Malegiannaki, Pascal Bohleber, Daniele Zannoni, Ciprian Stremtan, Agnese Petteni, Barbara Stenni, Carlo Barbante, Bo M. Vinther, Vasileios Gkinis
A new micro-destructive technique for high-resolution water isotope analysis of ice samples using a Laser Ablation (LA) system coupled with a Cavity Ring Down Spectrometer (CRDS) is presented.
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A heritage tree around you

By www.thehindubusinessline.com
Published On :: Thu, 14 Feb 2013 17:00:10 +0530


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  • A J Vinayak
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Enter LPG, exit gobar gas

By www.thehindubusinessline.com
Published On :: Sat, 09 Mar 2013 13:11:28 +0530


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  • A J Vinayak
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Cricket gains popularity in Ireland

By www.thehindubusinessline.com
Published On :: Sat, 13 Apr 2013 12:18:31 +0530


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  • A J Vinayak
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In silico validation of allosteric inhibitors targeting Zika virus NS2B–NS3 protease

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, 26,27684-27693
DOI: 10.1039/D4CP02867H, Paper
Yeng-Tseng Wang, Yuan-Chin Hsieh, Tin-Yu Wu
The Zika virus (ZIKV), a member of the Flaviviridae family, poses a major threat to human health because of the lack of effective antiviral drugs.
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Magneto-optical properties of heavily Fe-doped GaAs: a density functional approach

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, 26,27510-27518
DOI: 10.1039/D4CP03101F, Paper
J. Zarpellon, D. H. Mosca, J. Varalda
Heavily Fe-doped GaAs, investigated using a DFT approach, reveals a spin polarized electronic band structure correlated with magnetic circular dichroism and complex Kerr and Faraday rotation angles in agreement with some previous experiments.
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Structural and sorption characteristics of an aerogel composite material loaded with flufenamic acid: insights from MAS NMR and high-pressure NOESY studies

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, 26,27301-27313
DOI: 10.1039/D4CP03217A, Paper
Valentina V. Sobornova, Valeriya V. Mulloyarova, Konstantin V. Belov, Alexey A. Dyshin, Peter M. Tolstoy, Mikhail G. Kiselev, Ilya A. Khodov
The structural and sorption characteristics of a composite material consisting of a silica aerogel loaded with flufenamic acid were investigated using a variety of nuclear magnetic resonance techniques.
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Participation of transition metal atoms in noncovalent bonds

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, 26,27382-27394
DOI: 10.1039/D4CP03716B, Paper
Steve Scheiner
All metals of the d-block are capable of forming σ and π-hole bonds to a nucleophile. Some of these bonds are typical of noncovalent bonds, but others are strong enough to be characterized as a covalent coordinate bond.
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Comparing coupled cluster and composite quantum chemical methods for computing activation energies and reaction enthalpies of radical propagation reactions

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, 26,27536-27543
DOI: 10.1039/D4CP03676J, Paper
Timothy B. Huber, Ralph A. Wheeler
The accuracy of DLPNO-CCSD(T)/CBS and composite methods G3(MP2)-RAD and CBS-RAD is assessed against CCSD(T)/aug-cc-pVTZ for activation energies and reaction enthalpies in hydrocarbon radical addition reactions relevant to free radical polymerization.
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An in-depth investigation of lead-free KGeCl3 perovskite solar cells employing optoelectronic, thermomechanical, and photovoltaic properties: DFT and SCAPS-1D frameworks

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, 26,27704-27734
DOI: 10.1039/D4CP02974G, Paper
Md. Tarekuzzaman, Mohammad Hasin Ishraq, Md. Shahazan Parves, M. A. Rayhan, Sohail Ahmad, Md. Rasheduzzaman, K A Al Mamun, M. Moazzam Hossen, Md. Zahid Hasan
Crystal structure of KGeCl3 and the design configuration of the KGeCl3-based PSC.
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Machine-learning-accelerated structure prediction of PtSnO nanoclusters under working conditions

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, 26,27624-27632
DOI: 10.1039/D4CP03769C, Paper
Fanke Zeng, Wanglai Cen
Credible property calculations based on the structure prediction of multi-component catalyst clusters under working conditions via a machine-learning-accelerated genetic algorithm and ab initio thermodynamics approach.
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Near equivalence of polarizability and bond order flux metrics for describing covalent bond rearrangements

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, 26,27459-27465
DOI: 10.1039/D4CP03337J, Paper
Lukas Kim, Teresa Head-Gordon
Identification of the breaking point for the chemical bond is essential for our understanding of chemical reactivity.
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Electrochemical system of nitrogen-doped TiO2, Fe–N–C, and copper hexacyanoferrate electrodes for photo-assisted energy conversion in acidic wastewater treatment

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, 26,27498-27509
DOI: 10.1039/D4CP02063D, Paper
Bianca Tainá Ferreira, Matheus Martins, Fritz Huguenin
This study examines the electrochemical performance of nitrogen-doped TiO2, Fe–N–C, and CuHCF electrodes for energy conversion in acidic solution neutralization, capturing 62.9 kJ per mole of protons.
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Hydrogen bond network structures of protonated 2,2,2-trifluoroethanol/ethanol mixed clusters probed by infrared spectroscopy combined with a deep-learning structure sampling approach: the origin of the linear type network preference in protonated fluoroal

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, 26,27751-27762
DOI: 10.1039/D4CP03534H, Paper
Po-Jen Hsu, Atsuya Mizuide, Jer-Lai Kuo, Asuka Fujii
Infrared spectroscopy combined with a deep-learning structure sampling approach reveals the origin of the unusual structure preference in protonated fluorinated alcohol clusters.
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Fundamental basis of mechanochemical reactivity

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, 26,27245-27247
DOI: 10.1039/D4CP90153C, Editorial
Adam A. L. Michalchuk, Francesco Delogu
This themed collection includes a collection of articles on the fundamental basis of mechanochemical reactivity.
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Simulated conformality of atomic layer deposition in lateral channels: the impact of the Knudsen number on the saturation profile characteristics

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP00131A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Christine Gonsalves, Jorge A. Velasco, Jihong Yim, Jänis Järvilehto, Ville Vuorinen, Riikka L. Puurunen
Systematic analysis of saturation profile characteristics allowed development of an extended slope method that relates the slope of the adsorption front to the sticking coefficient for any Knudsen number.
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Hydrogen tunneling with an atypically small KIE measured in the mediated decomposition of the Co(CH3COOH)+ complex

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, 26,27741-27750
DOI: 10.1039/D4CP02722A, Paper
Open Access
Simon U. Okafor, Gabriele Pinto, Michael Brdecka, William Smith, Tucker W. R. Lewis, Michael Gutierrez, Darrin J. Bellert
Rate-limiting hydrogen/deuterium tunneling rate constants are measured in the photon initiated decay of Co(CH3COOH)+ with small KIE values.
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Two-dimensional Janus XWZAZ' (X = S, Se, Te; A = Si, Ge; Z, Z' = N, P, As): candidates for photocatalytic water splitting and piezoelectric materials

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, 26,27314-27324
DOI: 10.1039/D4CP03503H, Paper
Zhen Gao, Hongbo Wu, Yao He, Kai Xiong
Janus two-dimensional (2D) materials exhibit strong light absorption and high solar-to-hydrogen conversion efficiency, making them promising candidates for photocatalytic water splitting applications.
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Strategy for predicting catalytic activity of catalysts with hierarchical nanostructures

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, 26,27371-27381
DOI: 10.1039/D4CP03102D, Paper
Zidi Zhu, Daoming Huan, Jingchao Yuan, Dan Zhang, Aijun Li, Jiujun Zhang
This study constructs a multiphysics model that successfully replicates experimental results, introducing an improved Thiele modulus to enhance the prediction of catalytic activity in hierarchical nanostructured SOFC electrodes.
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A theoretical investigation on the OER and ORR activity of graphene-based TM–N3 and TM–N2X (X = B, C, O, P) single atom catalysts by density functional theory calculations

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03779K, Paper
Jiaxiang Wu, Erjun Kan, Cheng Zhan
Promising ORR/OER single atom catalysts have been designed in the form of TM–N2X via DFT simulation.
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First-principles study on the lithiation process of amorphous SiO anode for Li-ion batteries with Bayesian optimization

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, 26,27561-27566
DOI: 10.1039/D4CP02533D, Paper
Ryoya Shintaku, Tomoyuki Tamura, Shogo Nogami, Masayuki Karasuyama, Takakazu Hirose
Bayesian optimization allows theoretical investigation of the lithiation process of amorphous SiO anode materials for lithium (Li) ion batteries (LIBs).
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Impact of valley degeneracy on the thermoelectric properties of zig-zag graphene nanoribbons with staggered sublattice potentials and transverse electric fields

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Phys. Chem. Chem. Phys., 2024, 26,27591-27601
DOI: 10.1039/D4CP03178D, Paper
David M. T. Kuo
This study investigates the band inversion of flat bands in zig-zag graphene nanoribbons (ZGNRs) using a tight-binding model.
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