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Microfluidic methods for the diagnosis of acute respiratory tract infections

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Analyst, 2024, Advance Article
DOI: 10.1039/D4AN00957F, Tutorial Review
Open Access
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Kan-Zhi Liu, Ganghong Tian, Alex C.-T. Ko, Matthias Geissler, Lidija Malic, Byeong-Ui Moon, Liviu Clime, Teodor Veres
We review emerging methods for the detection of acute respiratory tract infections using microfluidic technologies.
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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

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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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Ti-based MOF nanosheets as a mass spectrometry imaging matrix for low molecular weight compounds to reveal the spatiotemporal content changes of hepatotoxic components during the processing of Polygonum multiflorum

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Analyst, 2024, Advance Article
DOI: 10.1039/D4AN00964A, Paper
Feng-yan Kuang, De-jun Hu, Lu Wang, Fei Chen, Guang-ping Lv
The selection of the matrix is crucial for matrix assisted laser desorption ionization mass spectrometry imaging (MALDI-MSI).
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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

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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

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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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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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Probing the role of ligation and exonuclease digestion towards non-specific amplification in bioanalytical RCA assays

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Analyst, 2024, 149,5491-5503
DOI: 10.1039/D4AN00866A, Paper
Vandana Kuttappan Nair, Chandrika Sharma, Shrawan Kumar, Mrittika Sengupta, Souradyuti Ghosh
Comprehensive quantitative analysis of various ligation and digestion conditions to identify and minimize non-specific amplification in RCA bioanalytical methods.
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CD ratio is not music to their ears

By www.thehindubusinessline.com
Published On :: Wed, 23 Jan 2013 15:32:40 +0530


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  • A J Vinayak
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The Big B way of branding

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Published On :: Thu, 21 Feb 2013 12:51:53 +0530


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  • A J Vinayak
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The boy turns 100

By www.thehindubusinessline.com
Published On :: Fri, 03 May 2013 18:46:04 +0530

The popularity of the movie was determined by the amount at which the ticket was sold in black during those days. Higher the amount paid, most popular it was!


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  • A J Vinayak
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The efficient triplet states formation of Se-modified PDI dimers and tetramers in solvents

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Phys. Chem. Chem. Phys., 2024, 26,27325-27331
DOI: 10.1039/D4CP00954A, Paper
Feijun Huang, Wenli Su, Yubo Yang, Hang Wang, Zhishan Bo, Pengfei Jing, Wenkai Zhang
The Se-modified PDI oligomers experience triplet states formation in the solvents, but there are differences in the efficiency of triplet state generation due to variations in molecular structure.
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Behind the glow: unveiling the nature of NanoLuc reactants and products

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Phys. Chem. Chem. Phys., 2024, 26,27447-27458
DOI: 10.1039/D4CP02551B, Paper
Alessandro Bonardi, Michele Turelli, Giorgio Moro, Claudio Greco, Ugo Cosentino, Carlo Adamo
Among all the possible candidates involved in the NanoLuc bioluminiescnce, this computational analysis identifies the enol tautomer of furimazine as a probable reactive species and the zwitterionic forms of furimamide as the luminescent product.
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Cation effects and charge inversion contribute to the electrostatic stabilisation of protein bioconjugates in neat ionic liquids

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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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A time-independent, variational method for studying the photodissociation of triatomic molecules

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Phys. Chem. Chem. Phys., 2024, 26,27519-27529
DOI: 10.1039/D4CP02771J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Marco Pezzella, Georgi Mitev, Sergei N. Yurchenko, Jonathan Tennyson, Alexander O. Mitrushchenkov
The photodissociation of molecules is becoming an increasingly important factor to consider in the evolution of exoplanets' atmospheres orbiting around UV-rich stars, as it leads to the enrichment of atmospheric complexity.
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The effect of hydrogen bonding on the π depletion and the π–π stacking interaction

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Phys. Chem. Chem. Phys., 2024, 26,27431-27438
DOI: 10.1039/D4CP02889A, Paper
Open Access
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Usman Ahmed, Dage Sundholm, Mikael P. Johansson
Calculations on molecules with self-complementary hydrogen bonding show that hydrogen bonds increase the energy of π–π stacking interactions.
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Oxidation of fine aluminum particles: thermally induced transformations in particle shells and kinetics of oxide nucleation

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Phys. Chem. Chem. Phys., 2024, 26,27602-27616
DOI: 10.1039/D4CP03355H, Paper
Andrey V. Korshunov
A submicron aluminum particle during oxidation is a shrinking spherical segment due to the growth of a single γ-Al2O3 nucleus.
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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
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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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Modeling interfacial electric fields and the ethanol oxidation reaction at electrode surfaces

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Phys. Chem. Chem. Phys., 2024, 26,27544-27560
DOI: 10.1039/D4CP02765E, Paper
Open Access
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Yuhan Mei, Fanglin Che, N. Aaron Deskins
The electrochemical environment present at surfaces can have a large effect on surface reactivity.
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Experimental and theoretical study of the Sn–O bond formation between atomic tin and molecular oxygen

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Phys. Chem. Chem. Phys., 2024, 26,27763-27771
DOI: 10.1039/D4CP03687E, Paper
Iakov A. Medvedkov, Anatoliy A. Nikolayev, Shane J. Goettl, Zhenghai Yang, Alexander M. Mebel, Ralf I. Kaiser
In this article, we combine state-of-art electronic structure calculations and crossed beam experiments to expose the reaction dynamics of 120Sn(3Pj) + 16O2(X3Σ−g) → 120Sn16O(X1Σ+) + 16O(3P) reaction that involve extensive ISC.
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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
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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

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Phys. Chem. Chem. Phys., 2024, 26,27807-27816
DOI: 10.1039/D4CP02817A, Paper
Open Access
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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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Simulated conformality of atomic layer deposition in lateral channels: the impact of the Knudsen number on the saturation profile characteristics

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP00131A, Paper
Open Access
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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

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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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Insights of the peroxychloroformyl radical ClC(O)OO via microwave spectrum

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Phys. Chem. Chem. Phys., 2024, 26,27669-27676
DOI: 10.1039/D4CP03506B, Paper
Ching-Hua Chang, Wen Chao, Cheng-Han Tsai, Mitchio Okumura, Frank A. F. Winiberg, Yasuki Endo
Pure rotational spectra of trans-ClC(O)O2 (left) and cis-ClC(O)O2 (right), and the potential energy curve connecting the two conformers. The energy diagram and the observed transitions for the trans-ClC(O)O2 are also shown.
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Dynamics of ionic liquids by means of nuclear magnetic resonance relaxation – overview of theoretical approaches

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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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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

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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

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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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Mixed quantum/classical theory for rotationally inelastic scattering of identical collision partners revised

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Phys. Chem. Chem. Phys., 2024, 26,27567-27582
DOI: 10.1039/D4CP02806F, Paper
D. Bostan, B. Mandal, D. Babikov
When the tested system is artificially forced to follow the same collision path in indistinguishable and distinguishable treatments, all the differences between the results of the two treatments disappear.
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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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On the peculiar EPR spectra of P1 centers at high (12–20 T) magnetic fields

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Phys. Chem. Chem. Phys., 2024, 26,27633-27647
DOI: 10.1039/D4CP03055A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Orit Nir-Arad, Eyal Laster, Mais Daksi, Nurit Manukovsky, Ilia Kaminker
State mixing at a high magnetic field in the well-studied nitrogen substitutions in diamonds leads to unique electron spin spectral properties.
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Unveiling the potential of aluminum-decorated 3D phosphorus graphdiyne as a catalyst for N2O reduction

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Phys. Chem. Chem. Phys., 2024, 26,27677-27683
DOI: 10.1039/D4CP02686A, Paper
Shehzad Ahmed, Adnan Ali Khan, Danish Khan, Awais Ghani, Rashid Ahmad, Tian Xiaoqing, Imran Muhammad
This study reveals the exceptional reactivity and efficiency of 3D-Al/PGDYN catalysts for the reduction of N2O and CO with minimal energy barriers.
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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

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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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A combination of experimental and theoretical methods in evaluating triazole derivatives' mild steel corrosion inhibition ability in an acidic solution

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03537B, Paper
Ngo Hong Cat Van, Nguyen Quang Trung, Pham Dinh Tu Tai, Pham Cam Nam, Dinh Quy Huong
The introduction of many nitrogen heteroatoms into inhibitor molecules improves corrosion inhibition efficiency.
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Molten salt synthesized Tb3+, Pr3+ or Dy3+ single doped CaTa4O11 with persistent luminescence

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03989K, Paper
Yuhan Fan, Yongze Cao, Meiling Li, Sai Xu, Yichao Wang, Xizhen Zhang, Jinsu Zhang, B. J. Chen
A series of Tb3+, Pr3+ and Dy3+ monodoped CaTa4O11(CTO) persistent luminescence (PersL) phosphors have been successfully synthesized by molten salt method with KCl flux. The PersL color is green and...
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Direct capture of the alanine ghost in alanine-doped triglycine sulfate crystals

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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

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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

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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

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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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Influence of symmetry breaking on the absorption spectrum of crystal violet: from isolated cations at 5 K to room temperature solutions

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03825H, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Alexander Schäfer, Samuele Giannini, Dmitry Strelnikov, Theresa Mohr, Fabrizio Santoro, Javier Cerezo, Manfred M. Kappes
Theoretical and experimental spectroscopy of crystal violet resolves the influence of temperature and symmetry breaking on absorption properties in different environments.
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Exploring the electrochemical properties and lithium insertion mechanisms in akaganeite (β-FeOOH) – a combined DFT/experimental study

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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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Effects of oxide platforms on the dynamics and reduction characteristics of hydrogen spillover

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03093A, Paper
Kazuki Shun, Akihito Fujimoto, Kohsuke Mori, Hiromi Yamashita
The interparticle hydrogen spillover can be facilitated over TiO2 and WO3 as a consequence of the interfacial diffusion of H+ and e− pairs, while the e− diffusion coupled with H+ is inhibited on MgO and CeO2.
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The decisive role of Au in CO diffusion on Pt surfaces: a DFT study.

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03618B, Paper
Ana Lucia Reviglio, Paula Sofia Cappellari, German Jose Soldano, Marcelo Mario Mariscal, Gabriel Angel Planes
The modification of metallic surfaces with adsorbed atoms of a second metal is presented as an ideal method for producing electrocatalysts. In this work, we examined the role of Au...
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Synthesis and modification of boron nitride nanomaterials for gas sensors: from theory to application

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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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Water adsorption at the (010) and (101) surfaces of CuWO4

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02699C, Paper
Open Access
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Xuan Chu, David Santos-Carballal, Nora H. de Leeuw
The copper tungstate CuWO4 surfaces tend to remain either dry or fully hydrated, depending on specific environmental conditions.
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Insight into the potential of M–NbS2 (M = Pd, Ti and V) monolayers as anode materials for alkali ion (Li/Na/K) batteries

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03744H, Paper
Meixia Xiao, Shuling Xu, Haiyang Song, Zhifei Sun, Jiaying Bi, Beibei Xiao
First-principles calculations were conducted to explore the effects of Pd, Ti and V doping on the performance of NbS2 monolayers as electrode materials for alkali ion batteries.
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A hydrogen passivation strategy for the electrocatalytic chlorine evolution reaction on metal–organic frameworks: a theoretical insight

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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

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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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Crystallographic models of ribbons and ribbon-based J-aggregate nanotubes from the geometry of tube ends

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03559C, Paper
Valery V. Prokhorov, Kirill A. Prusakov, Sergey I. Pozin, Olga M. Perelygina, Eugene I. Mal’tsev, Alexander A. Nekrasov
We propose the procedure of establishing the crystal structure of ribbons and ribbon-based tubes on the basis of crystallographic analysis of the tube-end geometry.
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Lattice thermal conductivity reduction in Ca3AlSb3 and Ca5Al2Sb6 by manipulating the covalent tetrahedral chain

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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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Theoretical Insights into the Vibrational Spectra and Chemical Bonding of Ln(III) Complexes with a Tripodal N4O3 Ligand Along the Lanthanide Series

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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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