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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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Current trends in electrochemical approaches for liver biomarker detection: a mini-review

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Published On ::

Analyst, 2024, 149,5156-5164
DOI: 10.1039/D4AN01109K, Minireview
Open Access
Derya Yaman, Melanie Jimenez, Sofia Ferreira Gonzalez, Damion Corrigan
Electrochemical detection of liver biomarkers, including aspartate aminotransferase (AST), alanine aminotransferase (ALT), bilirubin, gamma-glutamyl transferase (GGT), alkaline phosphatase (ALP), and albumin, all with vital physiological functions.
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Surface-enhanced Raman spectroscopy with single cell manipulation by microfluidic dielectrophoresis

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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
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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

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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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Designing a novel paper-based microfluidic disc for rapid and simultaneous determination of multiple nutrient salts in water

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Analyst, 2024, 149,5563-5571
DOI: 10.1039/D4AN01127A, Paper
Zhentao Sun, Youquan Zhao, Yameng Liu, Chen Chen, Hao Chen
A paper-based microfluidic disc is used for the rapid determination of various nutrients in water.
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Acoustic levitation and manipulation of columns of droplets with integrated optical detection for parallelisation of reactions

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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
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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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Exploring gunshot residue detection in fingerprints by functionalized particle-coupled matrix-assisted laser desorption/ionization mass spectrometry

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Analyst, 2024, Advance Article
DOI: 10.1039/D4AN01260G, Paper
Sunil S. Adav, Yan Wen Crystal Tan, Choon Teck Low, Song Wei Loo, Ridhwan Yusoff, Archana Gautam, Yuk Lin Yong, Chiew Yung Yang, Chin Chin Lim, Kee Woei Ng
In firearm forensic investigations, detecting gunshot residue (GSR) is crucial for linking firearms to suspects and determining firing distance for forensic reconstruction.
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Generation, manipulation, detection and biomedical applications of magnetic droplets in microfluidic chips

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Analyst, 2024, Advance Article
DOI: 10.1039/D4AN01175A, Minireview
Chenyang Xu, Huanhuan Shi, Zhongjian Tan, Yun Zheng, Weizheng Xu, Zhengxian Dan, Jiacong Liao, Zhiying Dai, Yali Zhao
This review discusses the formation and manipulation of magnetic droplets on microfluidic chips and classifies related detection techniques. Applications in biomedicine were reviewed. Future development of this emerging field is provided.
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Women in bank unions

By www.thehindubusinessline.com
Published On :: Thu, 07 Mar 2013 16:44:10 +0530


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  • A J Vinayak
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Spintronic performance of bent zigzag phosphorene nanoribbons: effects of mechanical deformation and gate voltage

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, 26,27363-27370
DOI: 10.1039/D4CP03470H, Paper
Rouhollah Farghadan
This study explores how bending and gate voltage tune the spintronic properties of zigzag phosphorene nanoribbons (ZPNRs) for advanced applications.
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Cation effects and charge inversion contribute to the electrostatic stabilisation of protein bioconjugates in neat ionic liquids

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, 26,27648-27659
DOI: 10.1039/D4CP01811G, Paper
Lokesh Soni, Raj Kumar, Kamendra P. Sharma, Ajay Singh Panwar
Dispersion of protein–polymer surfactant bioconjugates was stabilised by a combination of surface overcharging and steric exclusion of long chain cations in neat aprotic ionic liquid.
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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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Hole-states in Li doped NiO: doping dependence of Zhang-Rice spectral weight

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Phys. Chem. Chem. Phys., 2024, 26,27735-27740
DOI: 10.1039/D4CP03373F, Paper
Suman Mandal, Krishnakumar S. R. Menon
The structural and spectroscopic evolution of Li-doped NiO, along with the behavior of doped hole states, are investigated using XRD and XAS.
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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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Theoretical insight into photodeactivation mechanisms of adenine–uracil and adenine–thymine nucleobase pairs

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, 26,27807-27816
DOI: 10.1039/D4CP02817A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Kinga Szkaradek, Robert W. Góra
Ab initio calculations elucidate plausible intramolecular photoinduced relaxation pathways involving ring puckering and an efficient intersystem crossing in A–U and A–T base pairs, potentially hindering electron-driven proton transfer detection.
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Dynamics of ionic liquids by means of nuclear magnetic resonance relaxation – overview of theoretical approaches

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, 26,27248-27259
DOI: 10.1039/D4CP03183K, Review Article
Danuta Kruk, Elzbieta Masiewicz, Roksana Markiewicz, Rajendra Kumar Singh
Nuclear magnetic resonance relaxometry probes the translational and rotational dynamics of ionic liquids. To take advantage of this unique experimental potential, appropriate theoretical models are needed.
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Performance of functionalized graphene oxide with organic radical scavengers in proton exchange membranes

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, 26,27817-27828
DOI: 10.1039/D4CP03151B, Paper
Yu Hu, Jiaxing Wang, Shuai Wang, Yuan Feng
A diazonium salt reaction is used to prepare benzoic acid-functionalized graphene oxide as a bi-functional filler for a Nafion membrane, and the corresponding composite membrane has improved chemical durability and proton conductivity.
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Exploring the valleytronic, optical, and piezoelectric properties of Janus MoBXY2 (X = N, P; Y = S, Se, Te) monolayers for multifunctional applications

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03793F, Paper
Luogang Xie, Lingli Wang, YanDong Ma, Hongyan Lu, Yang Yang
Unveiling novel Janus MoBXY2 monolayers with unique valleytronic, optical, and piezoelectric properties for multifunctional applications.
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Direct capture of the alanine ghost in alanine-doped triglycine sulfate crystals

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03839H, Communication
Open Access
Yukana Terasawa, Toshimichi Shibue, Toru Asahi
15 N-labelled L-alanine in TGS crystals was directly observed by solid 15N-NMR, with two chemical states of alanine doped into GI being reported and a new crystal structure model proposed.
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High-level ab initio characterization of the OH + CH3NH2 reaction

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP01470G, Paper
Open Access
Balázs Gruber, Gábor Czakó
High-level ab initio computations considering post-CCSD(T), core correlation, scalar relativistic, and spin–orbit effects reveal the stationary-point properties and rate coefficients of the OH + CH3NH2 reaction.
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DFT rationalization of the mechanism and selectivity in a gold-catalyzed oxidative cyclization of diynones with alcohols

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP01700E, Paper
Guowei Yan, Ji Ma, Simeng Qi, Alexander M. Kirillov, Lizi Yang, Ran Fang
The mechanism, regioselectivity, and chemoselectivity in a gold-catalyzed oxidative cyclization of diynones with alcohols to give furan-3-carboxylate derivatives were explored by density functional theory (DFT).
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Insight into physico-chemical properties of oxalatoborate-based ionic liquids through combined experimental-theoretical characterization

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02296C, Paper
Open Access
Matteo Palluzzi, Giorgia Mannucci, Akiko Tsurumaki, Matteo Busato, Maria Assunta Navarra, Paola D’Angelo
An anion–anion attraction was inferred from the thermal behavior of oxalate-borate ionic liquids and confirmed through computational methods.
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Exploring the electrochemical properties and lithium insertion mechanisms in akaganeite (β-FeOOH) – a combined DFT/experimental study

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02947J, Paper
Paulo Roberto Garcês Gonçalves, Heitor Avelino De Abreu, Luciano Andrey Montoro, Gabriela Cordeiro Silva, Angela de Mello Ferreira, Hélio Anderson Duarte
Unveiling the unique charge/discharge characteristics of akaganeite offers valuable insights into electron transfer mechanisms through experimental and DFT calculations.
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Mechanistic Insights into CO2 Activation on Pristine, Vacancy-containing and Doped Goldene: A Single-Atom Layer of Gold

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03087G, Paper
Kamal Kumar, Nora Henriette De Leeuw, Jost Adam, Abhishek Kumar Mishra
Goldene, a one-atom-thick gold sheet, is an emerging graphene-like flat 2-dimensional material. In this study, the geometrical and electronic properties, as well as CO2 adsorption characteristics, of the pristine,...
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Synthesis and modification of boron nitride nanomaterials for gas sensors: from theory to application

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02137A, Review Article
Yan Zhang, Yan Wang, Cong Qin, Jianliang Cao
The synthesis and modification of BN based nanomaterials for gas sensors is summarized from theory to application.
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First-principles study on stability, electronic and optical properties of 2D SbXY (X=Se/Te, Y=I/Br)Janus layers

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP04077E, Paper
Anjana E Sudheer , Amrendra Kumar, Tejaswini G, Muthu Vallinayagam, Matthias Posselt, Matthias Zschornak, Chinnathambi Kamal, D. Murali
Motivated by the exceptional optoelectronic properties of 2D Janus layers (JLs), we explore the properties of group Va antimony-based JLs SbXY (X=Se/Te, Y=I/Br). From the Bader charges, the elec-tric dipole...
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Morphology optimization via pre-aggregation and miscibility matching in PM6:L8-BO ternary organic solar cells

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03206C, Paper
Chuyue Wei, Junwei Zhang, Jing Deng, Xiangyan Yang, Jiahui Luo, Zixiao Xu, Lin Zhang, Shuaishuai Yuan, Weihua Zhou
Pre-aggregation and miscibility matching accounting for morphology optimization in ternary organic solar cells based on a PM6:L8-BO system.
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A hydrogen passivation strategy for the electrocatalytic chlorine evolution reaction on metal–organic frameworks: a theoretical insight

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03153A, Paper
Jiake Fan, Lei Yang, Hui Li, Zijian Sun, Mengyun Mei, Weihua Zhu
The chlorine evolution reaction (CER) is a crucial solution for treating chlorine-containing wastewater, a type of wastewater generated during the chemical production process.
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Investigation on the combustion mechanism for NF3/H2 in DF/HF chemical lasers: a new perspective based on deep potential molecular dynamics simulations

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03014A, Paper
Yinhua Ma, Dongmei Mu, Meiheng Lv, Nan Wang, Huaxin Liu, Fangjian Shang, Jianyong Liu
Combustion-driven deuterium fluoride/hydrogen fluoride (DF/HF) lasers are a crucial type of chemical lasers.
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Lattice thermal conductivity reduction in Ca3AlSb3 and Ca5Al2Sb6 by manipulating the covalent tetrahedral chain

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03574G, Paper
Chi Zhang, Wenya Zhai, Jingyu Li, Jianbo Zhu, Zengfu Ou, Lanwei Li, Peng-Fei Liu, Xiaobing Liu, Yuli Yan, Yongsheng Zhang
Exploring the origins of low thermal conductivity in Ca–Al–Sb compounds reveals structural interactions that enhance phonon scattering. Strategies involve substituting heavier atoms to disrupt covalent chains, thereby reducing thermal conductivity.
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A Comprehensive Guide for Accurate Conformational Energies of Microsolvated Li+ Clusters with Organic Carbonates

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03487B, Paper
Arseniy A. Otlyotov, Andrey Moshchenkov, Timofey P. Rozov, Anna A. Tuma, Alexander S. Ryzhako, Yury Minenkov
Organic carbonates and their mixtures are frequently used in electrolyte solutions in lithium-ion batteries. Rationalization and tuning of the related Li+ solvation processes are rooted in the proper identification of...
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Self-Healing in Dielectric Capacitors: a Universal Method to Computationally Rate Newly Introduced Energy Storage Designs

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03988B, Paper
Nadezhda Andreeva, Vitaly V. Chaban
Metalized-film dielectric capacitors provide lump portions of energy on demand. While the capacities of various capacitor designs are comparable in magnitude, their stabilities make a difference. Dielectric breakdowns – micro-discharges...
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Theoretical Insights into the Vibrational Spectra and Chemical Bonding of Ln(III) Complexes with a Tripodal N4O3 Ligand Along the Lanthanide Series

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03677H, Paper
Francielle C Machado, Mateus M Quintano, Carlos Vital dos Santos Junior, Albano Carneiro Neto, Elfi Kraka, Ricardo Luiz Longo, Renaldo Tenorio Moura Jr.
{This study provides new theoretical insights into the vibrational spectra of Ln(III) complexes, along the lanthanide series by utilizing the LModeAGen protocol and integrating cutting-edge topological ideas. It provides a...
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Structural Distortion Driven Polaronic Transport and Table-like Magnetocaloric Properties in Polycrystalline Tb0.7Sr0.3MnO3 compound

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03760J, Paper
Dipak Mazumdar, I. Das, Kalipada Das
This research mainly explores the structural, magnetic, magneto-transport, and magnetocaloric properties of the polycrystalline Tb0.7Sr0.3MnO3 compound. The results reveal a significant modification of the compound’s ground state with increasing the...
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Electronic Relaxation Pathways in Thio-Acridone and Thio-Coumarin: Two Heavy-Atom-Free Photosensitizers Absorbing Visible Light

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03720K, Paper
Open Access
Chris Acquah, Sean J. Hoehn, Sarah E. Krul, Steffen Jockusch, Shudan Yang, Sourav Kanti Seth, Eric Lee, Han Xiao, Carlos E. Crespo-Hernández
Heavy-atom-free photosensitizers (HAF-PSs) have emerged as a new class of photosensitizers aiming to broaden their applicability and versatility across various fields of the photodynamic therapy of cancers. The strategy involves...
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Intermolecular Hydrogen Bonding Delineates Stability of Non-canonical Adenine Base Pairs: A First-Principles Study

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP02875A, Paper
Nicholas Adu-Effah, Nabanita Saikia
Non-canonical nucleobase pairs differ from canonical Watson-Crick (WC) pairs in their hydrogen bonding patterns. This study uses density functional theory with empirical dispersion correction to examine the stability and electronic...
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Multi-scale study on the electrochemical behavior and corrosion mechanism of 5083 aluminum alloy with different microstructures in a NaCl environment

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03380A, Paper
Zhijie Dai, Zhengbing Xiao, Dahong Zhao, Sunhang Xiao, Yuanchun Huang, Qingsong Dai
Multi-scale study on the electrochemical behavior and corrosion mechanism of 5083 aluminum alloy with different microstructures in a NaCl environment.
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Investigating Ni nanoparticles on CeO2 for methane dissociation: a comparative study of theoretical calculations and experimental insights

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP01324G, Paper
Takaya Fujisaki, Yuta Tsuji, Phuc Hoan Tu, Tin Chanh Duc Doan, David S. Rivera Rocabado, Aleksandar Tsekov Staykov, Keiji Yashiro, Yusuke Shiratori
CeO2 supported with Ni nanoparticles has emerged as a promising catalyst for enhancing the efficiency of dry reforming of methane (DRM) reaction.
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Rationalizing polymorphism with local correlation-based methods: a case study of pnictogen molecular crystals

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03697B, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Ahmet Altun, Eduardo Schiavo, Michael Mehring, Stephan Schulz, Giovanni Bistoni, Alexander A. Auer
Combined Hartree–Fock plus London Dispersion (HFLD) and fragment-pairwise Local Energy Decomposition (fp-LED) enables computation of lattice energies, their breakdown into pairwise terms, and assessment of relative stability sources in polymorphs.
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Radiolytic degradation of selective actinide extractants from the bis-1,2,4-triazine family in cyclohexanone solutions

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02623C, Paper
Adrian Sulich, Jan Grodkowski, Krzysztof Bobrowski
Absorption spectra of transients derived from bis-1,2,4-triazine ligands in cyclohexanone solutions mimicking the extraction system studied by pulse radiolysis. The addition of benzophenone and saturation by O2 protect ligands from radiation damage.
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Deciphering nonlinear optical properties in functionalized hexaphyrins via explainable machine learning

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03303E, Paper
Eline Desmedt, Michiel Jacobs, Mercedes Alonso, Freija De Vleeschouwer
The NLO response of hexaphyrins is traced back to its driving forces using kernel ridge regression and explainable machine learning. Orbital and charge-transfer based features play a key role, as opposed to aromaticity and geometrical descriptors.
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