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N-Promoted Ru1/TiO2 single-atom catalysts for photocatalytic water splitting for hydrogen production: a density functional theory study

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00929F, Paper
Zhibo Luo, Zhijie Wang, Jia Li, Kang Yang, Gang Zhou
In our Ru1–N1/TiO2 single-atom catalyst system, isolated Ru1 atoms act as active sites for the reduction of protons, and the TiO2 support offers the photogenerated carriers, allowing for a hydrogen evolution activity comparable to that of Pd.
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Experimental observation of nanophase segregation in aqueous salt solutions around the predicted liquid–liquid transition in water

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Phys. Chem. Chem. Phys., 2020, 22,9438-9447
DOI: 10.1039/C9CP06082K, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Paul D. Lane, Judith Reichenbach, Andrew J. Farrell, Lennart A. I. Ramakers, Katrin Adamczyk, Neil T. Hunt, Klaas Wynne
Using ultrafast spectroscopy to determine temperature-dependent structuring of water, solvation of ions and the size of phase segregated domains.
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Effects of non-halogenated solvent on the main properties of a solution-processed polymeric thin film for photovoltaic applications: a computational study

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Phys. Chem. Chem. Phys., 2020, 22,9693-9702
DOI: 10.1039/D0CP01303J, Paper
Karlisson Rodrigo de Almeida Sousa, Leandro Benatto, Luana Wouk, Lucimara Stolz Roman, Marlus Koehler
Our nano-scale simulations of polymeric films processed with different solvents reveal important details of morphological and electrical changes important for OPV applications.
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Interaction of imidazolium-based lipids with phospholipid bilayer membranes of different complexity

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Phys. Chem. Chem. Phys., 2020, 22,9775-9788
DOI: 10.1039/D0CP00801J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Steffen Bornemann, Marius Herzog, Lena Roling, Tiffany O. Paulisch, Dörte Brandis, Simon Kriegler, Hans-Joachim Galla, Frank Glorius, Roland Winter
Depending on the chain length and headgroup structure, alkylated imidazolium salts affect the fluidity, lateral organization and morphology of lipid vesicles to various extents.
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Symmetry controlled photo-selection and charge separation in butadiyne-bridged donor–bridge–acceptor compounds

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Phys. Chem. Chem. Phys., 2020, 22,9664-9676
DOI: 10.1039/D0CP01235A, Paper
Xiao Li, Jesús Valdiviezo, Susannah D. Banziger, Peng Zhang, Tong Ren, David N. Beratan, Igor V. Rubtsov
Electron transfer (ET) in donor–bridge–acceptor (DBA) compounds featuring alkyne bridges depends strongly on the torsion angle between the donor and acceptor.
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A tetragonal phase Mn2B2 sheet: a stable room temperature ferromagnet with sizable magnetic anisotropy

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00503G, Paper
Yusuf Zuntu Abdullahi, Zeynep Demir Vatansever, Ethem Aktürk, Ümit Akıncı, Olcay Üzengi Aktürk
Exploring the magnetic properties of two-dimensional (2D) metal boride (MBene) sheets for spin-based electronics is gaining importance for developing electronic devices.
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Composition, crystallography, and oxygen vacancy ordering impacts on the oxygen ion conductivity of lanthanum strontium ferrite

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Phys. Chem. Chem. Phys., 2020, 22,9723-9733
DOI: 10.1039/D0CP00206B, Paper
Tridip Das, Jason D. Nicholas, Yue Qi
The oxygen conductivity map for LSF illustrates the impact of aliovalent doping, crystal structure, and oxygen vacancy interactions on conductivity.
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Functionalization of two-dimensional 1T'-ReS2 with surface ligands for use as a photocatalyst in the hydrogen evolution reaction: a first-principles calculation study

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Phys. Chem. Chem. Phys., 2020, 22,9415-9423
DOI: 10.1039/D0CP01016B, Paper
Jing Pan, Wannian Zhang, Xiaoyong Xu, Jingguo Hu
Surface functionalization with polar ligands to tune band edges of two-dimensional 1T'-ReS2 and enhance its photocatalytic activity for hydrogen production.
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Identifying the role of excess electrons and holes for initiating the photocatalytic dissociation of methanol on a TiO2(110) surface

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00332H, Paper
Fengdu Yu, Ziyu Hu
As a prototype for the catalytic oxidation of organic contaminants, photocatalytic methanol dissociation on rutile TiO2(110) has drawn much attention, but its reaction mechanism remains elusive.
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The excited-state relaxation mechanism of potential UVA-activated phototherapeutic molecules: trajectory surface hopping simulations of both 4-thiothymine and 2,4-dithiothymine

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01450H, Paper
Jun Cao, Dong-chu Chen
Both molecules share energetically accessible crossing pathways, but have differences in atomic details during excited state relaxation.
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Comment on “Pressure enhancement in carbon nanopores: a major confinement effect” by Y. Long, J. C. Palmer, B. Coasne, M. Śliwinska-Bartkowiak and K. E. Gubbins, Phys. Chem. Chem. Phys., 2011, 13, 17163

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Phys. Chem. Chem. Phys., 2020, 22,9824-9825
DOI: 10.1039/C9CP02890K, Comment
David van Dijk
A standard thermodynamic interpretation unambiguously explains the observed properties of fluids confined in pores, while a “pressure enhancement” effect emerges only from calculations in which particular choices are selected from an arbitrary set.
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Reply to the ‘Comment on “Pressure enhancement in carbon nanopores: a major confinement effect”’ by D. van Dijk, Phys. Chem. Chem. Phys., 2020, 22, DOI: 10.1039/C9CP02890K

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Phys. Chem. Chem. Phys., 2020, 22,9826-9830
DOI: 10.1039/C9CP04289J, Comment
Yun Long, Jeremy C. Palmer, Benoit Coasne, Kaihang Shi, Małgorzata Śliwińska-Bartkowiak, Keith E. Gubbins
By calculating the unique effective tangential pressure and discussing recent evidence from experiment and simulations, we show that the high pressure and strong compression in adsorbed layers for wetting systems on carbon are significant.
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Substrate water exchange in the S2 state of photosystem II is dependent on the conformation of the Mn4Ca cluster

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01380C, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Casper de Lichtenberg, Johannes Messinger
The structural flexibility of the Mn4Ca cluster in photosystem II supports the exchange of the central O5 bridge.
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Gas-phase Förster resonance energy transfer in mass-selected ions with methylene or peptide linkers between two dyes: a concerted dance of charges

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01287D, Paper
Christina Kjær, Ying Zhao, Mark H. Stockett, Li Chen, Klavs Hansen, Steen Brøndsted Nielsen
Emission from gaseous rhodamine 640 is redshifted when the dye is tethered to rhodamine 575 due to internal Coulomb interaction.
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Highly Efficient Energy Transfer from Water Soluble Zinc Silver Indium Sulphide Quantum Dot to Organic J-Aggregates

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01845G, Paper
Naupada Preeyanka, Himani Dey, Sudipta Seth, Abdur Rahaman, Moloy Sarkar
The present work has been carried out with an aim to design and develop an efficient light harvesting inorganic-organic hybrid nanoscale material by employing less toxic, environment friendly inorganic substance...
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Morphology–Transport Relationships for SBA-15 and KIT-6 Ordered Mesoporous Silicas

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01861A, Paper
Janika Hochstrasser, Artur Svidrytski, Alexandra Höltzel, Tatiana Priamushko, Freddy Kleitz, Wu Wang, Christian Kuebel, Ulrich Tallarek
Quantitative morphology–transport relationships are derived for ordered mesoporous silicas through direct numerical simulation of hindered diffusion in realistic geometrical models of the pore space obtained from physical reconstruction by electron...
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Synthesis and Photophysics of Gold(I) Alkynyls Bearing a Benzothiazole-2,7-Fluorenyl Moiety: A Comparative Study Analyzing Influence of Ancillary Ligand, Bridging Moiety, and Number of Metal Centers on Photophysical Properties

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01539C, Paper
Joseph J Mihaly, Alexis Phillips, David J Stewart, Zachary M Marsh, Christopher McCleese, Joy E. Haley, Matthias Zeller, Tod Grusenmeyer, Thomas Gray
Three new gold(I) alkynyl complexes (Au-ABTF(0-2)) containing a benzothiazole fluorenyl moiety, with either an organic phosphine or N-heterocyclic carbene as ancillary ligand, have been synthesized and photophysically characterized. All three...
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X-ray photoelectron spectroscopy of piperdinium ionic liquids: A comparison to the charge delocalised pyridinium analogues

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01454K, Paper
Shuang Men, Peter Licence, Chi-Linh Do-Thanh, Huimin Luo, Sheng Dai
In this study, nine piperidinium-based ionic liquids are analysed by X-ray photoelectron spectroscopy. The effect of alkyl substituent length and the nature of the anion on the electronic environment of...
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UV photobleaching of carbon nanodots investigated by in situ optical methods

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00952K, Paper
A. V. Longo, A. Sciortino, M. Cannas, F. Messina
In situ optical analysis of photobleaching unveils the real nature and evolution of emitters in a carbon-dot system.
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Metal–organic framework-based nanomaterials for photocatalytic hydrogen peroxide production

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01759K, Perspective
Xiaolang Chen , Yoshifumi Kondo Kondo, Yasutaka Kuwahara, Kohsuke Mori, Catherine Louis, Hiromi Yamashita
As an environmentally friendly and renewable energy, hydrogen peroxide (H2O2) could be produced photocatalytically through selective two-electron reduction of O2 using effective photocatalysts. Metal organic frameworks (MOFs), as hybrid porous...
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Effect of zeolite morphology on separated charge states: ZSM-5-type nanocrystals, nanosheets and nanosponges

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01701A, Paper
Lucie Duplouy, Alain Moissette, Matthieu Hureau, T. Jean Daou, Vincent De Waele, Isabelle Gener-Batonneau
In the present work, we investigate the electron transfers occurring in the porous void of three MFI-type zeolites (ZSM-5) nanomaterials (nanocrystals, nanosheets and nanosponges) after adsorption and photoexcitation of t-stilbene...
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The interaction of two-dimensional α- and β-phosphorus carbide with environmental molecules: a DFT study

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01607A, Paper
Open Access
Andrey Kistanov, Elena Korznikova, Marko Huttula, Wei Cao
The recently fabricated two-dimensional phosphorus carbide (PC) has been proposed for application in different nanodevices such as nanoantennas and field-effect transistors. However, the effect of ambient molecules on the properties...
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Kinetics of 1H-13C multiple-contact cross-polarization as a powerful tool to determine the structure and dynamics of complex materials : application to graphene oxide

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00454E, Paper
Jesus Raya, Alberto Bianco, Jerome Hirschinger
Hartmann-Hahn cross-polarization (HHCP) is the most widely used solid-state NMR technique to enhance the magnetization of dilute spins from abundant spins. Furthermore, as the kinetics of CP depends on dipolar...
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Dynamical Signatures from Competing, Nonadiabatic Fragmentation Pathways of S-Nitrosothiophenol

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00941E, Paper
K. Jacob Blackshaw, Marcus Marracci, Robert T. Korb, Naa-Kwarley Quartey, Annalise K. Ajmani, David J. Hood, Christopher J Abelt, Belinda Ortega, Kate Luong, Andrew S. Petit, Nathanael M Kidwell
S-Nitrosothiols (RSNOs) are derived from the combination of sulfur and nitric oxide (NO) radicals in the Earth’s atmosphere and fragment to products following photolysis. Extensive theoretical studies have focused on...
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[ASAP] Bifunctional Phosphine Ligand-Enabled Gold(I)-Catalyzed O-Nucleophilic Addition of <italic toggle="yes">N</italic>-Hydroxybenzo[1,2,3]-triazin-4(3<italic toggle="yes">H</italic>)-ones to Alkynes Followed

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Published On :: Wed, 29 Apr 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00471


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[ASAP] Isolation of Elusive Electrophilic Phosphinidene Complexes with p-Donor N-Heterocyclic Vinyl Substituents

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Published On :: Thu, 30 Apr 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00176


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[ASAP] Synthesis of Tri(4-formylphenyl) Phosphonate Derivatives as Recyclable Triple-Equivalent Supports of Peptide Synthesis

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Published On :: Fri, 01 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.9b03023


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[ASAP] Regiodivergent Synthesis of Penta-Substituted Pyrroles through a Cascade [3 + 2] Cyclization of C-Acylimines with Activated Alkynes and Aromatic Nucleophiles

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Published On :: Fri, 01 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00712


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[ASAP] Synthesis of Water-Soluble Thioglycosylated <italic toggle="yes">trans</italic>-A<sub>2</sub>B<sub>2</sub> Type Porphyrins: Cellular Uptake Studies and Photodynamic Efficiency

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Published On :: Mon, 04 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.9b03491


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[ASAP] Asymmetric Synthesis of a Bacteriochlorophyll Model Compound Containing <italic toggle="yes">trans</italic>-Dialkyl Substituents in Ring D

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Published On :: Mon, 04 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00608


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[ASAP] Photochemically Mediated Nickel-Catalyzed Synthesis of <italic toggle="yes">N</italic>-(Hetero)aryl Sulfamides

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Published On :: Mon, 04 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00139


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[ASAP] Quantitative Kinetic Modeling in Photoresponsive Supramolecular Chemistry: The Case of Water-Soluble Azobenzene/Cyclodextrin Complexes

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Published On :: Tue, 05 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00461


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[ASAP] Acylphloroglucinol Derivatives with a Tricyclo-[4.4.1.1<sup>1,4</sup>] Dodecane Skeleton from <italic toggle="yes">Garcinia bracteata</italic> Fruits

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Published On :: Wed, 06 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00637


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[ASAP] Inverse Electron-Demand Diels–Alder Bioconjugation Reactions Using 7-Oxanorbornenes as Dienophiles

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Published On :: Thu, 07 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00583


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[ASAP] Application of Pyridinium 1,4-Zwitterionic Thiolates: Synthesis of Benzopyridothiazepines and Benzothiophenes

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Published On :: Thu, 07 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00374


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[ASAP] Palladium-Catalyzed Cascade Cyclization/Dearomatization/Arylation of Alkyne-Containing Phenol-Based Biaryls with Aryl Halides: An Entry to Diversely Functionalized Spirocyclohexadienones

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Published On :: Thu, 07 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00710


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Electrochemical biosensing platforms on the basis of reduced graphene oxide and its composites with Au nanodots

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Analyst, 2020, Advance Article
DOI: 10.1039/C9AN02592H, Paper
Liang Mei, Qingyong Zhang, Min Du, Zhiyuan Zeng
rGO and AuNDs-rGO, synthesized by a simple photochemical reduction method, are used for electrochemical biosensors and show good glucose detection.
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Combined Raman and AFM detection of changes in HeLa cervical cancer cells induced by CeO2 nanoparticles – molecular and morphological perspectives

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Analyst, 2020, Advance Article
DOI: 10.1039/C9AN02518A, Paper
Mirjana Miletić, Sonja Aškrabić, Jan Rüger, Borislav Vasić, Lela Korićanac, Abdullah Saif Mondol, Jan Dellith, Jürgen Popp, Iwan W. Schie, Zorana Dohčević-Mitrović
Raman and AFM analyses represent a tool for the evaluation of cytotoxic and anti-proliferative effects in cells induced by CeO2 nanoparticles.
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A high-throughput targeted metabolomics method for the quantification of 104 non-polar metabolites in cholesterol, eicosanoid, and phospholipid metabolism: application in the study of a CCl4-induced liver injury mouse model

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Analyst, 2020, Advance Article
DOI: 10.1039/D0AN00385A, Paper
Mengqi Jia, Zhangxiao Peng, Kaige Yang, Changqing Su, Yan Wang, Chao Yan
Experimental workflow of 104 non-polar metabolites in cholesterol, eicosanoid, and phospholipid metabolisms analysis using UPLC-QqQ-MS.
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Target triggered ultrasensitive electrochemical polychlorinated biphenyl aptasensor based on DNA microcapsules and nonlinear hybridization chain reaction

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Analyst, 2020, Advance Article
DOI: 10.1039/D0AN00065E, Paper
Ting Han, Shaozhen Wang, Feifan Sheng, Sicheng Wang, Tianyue Dai, Xiaojun Zhang, Guangfeng Wang
In this work, we demonstrated an ultrasensitive detection platform for polychlorinated biphenyls (PCBs) based on DNA microcapsules and a nonlinear hybridization chain reaction (NHCR).
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Rapid and sensitive detection of NGAL for the prediction of acute kidney injury via a polydopamine nanosphere/aptamer nanocomplex coupled with DNase I-assisted recycling amplification

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Analyst, 2020, Advance Article
DOI: 10.1039/D0AN00474J, Paper
Yiting Hu, Xie-an Yu, Ying Zhang, Ran Zhang, Xuefei Bai, Mi Lu, Jiwei Li, Lifei Gu, Ji-Hua Liu, Bo-Yang Yu, Jiangwei Tian
A rapid and sensitive method for NGAL detection has been developed to predict acute kidney injury and evaluate the protective effect of drug on renal disease.
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Imaging Lipophilic Regions in Rodent Brain Tissue with Halogenated BODIPY Probes

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Analyst, 2020, Accepted Manuscript
DOI: 10.1039/D0AN00099J, Communication
David Hartnell, Bradley Schwehr, Kate Gillespie-Jones, Dasuni Alwis, Ramesh Rajan, Huishu Hou, nicole j sylvain, M. Jake Jake Pushie, Michael E Kelly, Massimiliano Massi, Mark Hackett
The effect of halogen substitution in fluorescent BODIPY species was evaluated in the context of staining lipids in situ within brain tissue sections. Herein we demonstrate that the halogenated species...
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Kinetic study of azobenzene E/Z isomerization using ion mobility-mass spectrometry and liquid chromatography-UV detection

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Analyst, 2020, Advance Article
DOI: 10.1039/D0AN00048E, Paper
Salomé Poyer, Chang Min Choi, Claire Deo, Nicolas Bogliotti, Juan Xie, Philippe Dugourd, Fabien Chirot, Jean-Yves Salpin
Liquid chromatography with UV detection and ion mobility-mass spectrometry are evaluated to study the E → Z thermal back relaxation kinetics of azobenzenes.
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Ferguson analysis of protein electromigration during single-cell electrophoresis in an open microfluidic device

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Analyst, 2020, Advance Article
DOI: 10.1039/C9AN02553G, Paper
Kristine Y. Tan, Amy E. Herr
Ferguson analysis of protein electromigration from single-cell lysate in an open microfluidic device to inform optimal assay design.
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A traceless clean-up method coupled with gas chromatography and mass spectrometry for analyzing polycyclic aromatic hydrocarbons in complex plant leaf matrices

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Analyst, 2020, 145,3266-3273
DOI: 10.1039/D0AN00128G, Paper
Xiangzi Jin, Han Yeong Kaw, Huijie Li, Zhao Wang, Jinhua Zhao, Xiangfan Piao, Donghao Li, Dongri Jin, Miao He
This study developed a traceless clean-up method by combining solid phase extraction (SPE) with gas purge–microsyringe extraction (GP–MSE) to purify sample extracts for the determination of polycyclic aromatic hydrocarbons (PAHs) in plant leaves.
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In vitro simultaneous mapping of the partial pressure of oxygen, pH and inorganic phosphate using electron paramagnetic resonance

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Analyst, 2020, 145,3236-3244
DOI: 10.1039/D0AN00168F, Paper
Akihiro Taguchi, Stephen DeVience, Benoit Driesschaert, Valery V. Khramtsov, Hiroshi Hirata
A simultaneous mapping method was established for the partial pressure of oxygen, pH and inorganic phosphate using electron paramagnetic resonance.
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A disposable molecularly imprinted electrochemical sensor for the ultra-trace detection of the organophosphorus insecticide phosalone employing monodisperse Pt-doped UiO-66 for signal amplification

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Analyst, 2020, 145,3245-3256
DOI: 10.1039/D0AN00278J, Paper
Liping Xu, Jiebin Li, Jiajia Zhang, Junyong Sun, Tian Gan, Yanming Liu
A disposable electrochemical sensor was fabricated based on monodisperse Pt-doped UiO-66 and a mesoporous molecularly imprinted polymer to specifically detect phosalone.
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Electrochemiluminescence analysis of tryptophan in aqueous solutions based on its reaction with tetraphenylborate anions

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Analyst, 2020, 145,3364-3369
DOI: 10.1039/D0AN00229A, Paper
Yuriy Zholudov, Natalia Lysak, Dmytro Snizhko, Olena Reshetniak, Guobao Xu
A pulsed electrogenerated chemiluminescence is observed upon the oxidation of tryptophan amino acid in aqueous solutions with a tetraphenylborate co-reactant.
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Trace manganese detection via differential pulse cathodic stripping voltammetry using disposable electrodes: additively manufactured nanographite electrochemical sensing platforms

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Analyst, 2020, 145,3424-3430
DOI: 10.1039/D0AN00018C, Paper
Open Access
Diego P. Rocha, Christopher W. Foster, Rodrigo A. A. Munoz, Gary A. Buller, Edmund M. Keefe, Craig E. Banks
Additive manufacturing is a promising technology for the rapid and economical fabrication of portable electroanalytical devices.
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Why ammonium detection is particularly challenging but insightful with ionophore-based potentiometric sensors – an overview of the progress in the last 20 years

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Analyst, 2020, 145,3188-3210
DOI: 10.1039/D0AN00327A, Critical Review
Open Access
María Cuartero, Noemi Colozza, Bibiana M. Fernández-Pérez, Gastón A. Crespo
An overview of ionophore-based electrodes for ammonium sensing critically analyzing contributions in the last 20 years and with focus in analytical applications.
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