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Unveiling the atomic defects and electronic structure of Cu2.2Zn0.8SnSe4−xTex (x = 0 to 0.04) by X-ray absorption fine structure spectroscopy

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Phys. Chem. Chem. Phys., 2020, 22,9362-9367
DOI: 10.1039/D0CP01153C, Paper
Weifeng Huang, Yingcai Zhu, Yong Liu, Lijuan Liu, Changchun Yang, Wei Xu
CuZn anti-site defects and oxygen interstitial defects in a quaternary compound, Cu2.2Zn0.8SnSe4, are revealed by X-ray absorption fine structure spectroscopy.
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Temperature-cycle electron paramagnetic resonance

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Phys. Chem. Chem. Phys., 2020, 22,9487-9493
DOI: 10.1039/D0CP00664E, Paper
Open Access
E. Gabriele Panarelli, Peter Gast, Edgar J. J. Groenen
Temperature-cycle EPR, a novel approach to follow a chemical reaction in the cavity of an EPR spectrometer.
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CH2OO Criegee intermediate UV absorption cross-sections and kinetics of CH2OO + CH2OO and CH2OO + I as a function of pressure

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Phys. Chem. Chem. Phys., 2020, 22,9448-9459
DOI: 10.1039/D0CP00988A, Paper
Zara S. Mir, Thomas R. Lewis, Lavinia Onel, Mark A. Blitz, Paul W. Seakins, Daniel Stone
The UV absorption cross-sections of the Criegee intermediate CH2OO, and kinetics of the CH2OO self-reaction and the reaction of CH2OO with I are reported as a function of pressure at 298 K.
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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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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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A thermodynamic view on the microsolvation of ions by rare gas: application to Li+ with argon

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01283A, Paper
M. N. Guimarães, M. M. de Almeida, J. M. C. Marques, F. V. Prudente
Parallel tempering Monte Carlo calculations on the Li+Arn microsolvation clusters have shown that the two peaks appearing in the heat capacity curve as a function of temperature correspond to the melting of the second and first solvation shells.
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Appraising spin-state energetics in transition metal complexes using double-hybrid models: accountability of SOS0-PBESCAN0-2(a) as a promising paradigm

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Phys. Chem. Chem. Phys., 2020, 22,9388-9404
DOI: 10.1039/D0CP00807A, Paper
Mojtaba Alipour, Tahereh Izadkhast
Through a comprehensive survey, reliable double-hybrid models have been validated and proposed for spin-state energetics in transition metal complexes.
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Different submicellar solubilization mechanisms revealed by 1H NMR and 2D diffusion ordered spectroscopy (DOSY)

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00429D, Paper
Mengjian Wu, Zhaoxia Wu, Shangwu Ding, Zhong Chen, Xiaohong Cui
Different submicellar solubilization mechanisms of two systems, Triton X-100/tetradecane and sodium dodecyl sulfate (SDS)/butyl methacrylate, are revealed on the molecular scale by 1H NMR spectroscopy and 2D diffusion ordered spectroscopy (DOSY).
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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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Premelting of ice adsorbed on a rock surface

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/C9CP06836H, Paper
V. Esteso, S. Carretero-Palacios, L. G. MacDowell, Johannes Fiedler, D. F. Parsons, F. Spallek, H. Míguez, C. Persson, Stefan Yoshi Buhmann, I. Brevik, M. Boström
Considering ice-premelting on a quartz rock surface (i.e. silica) we calculate the Lifshitz excess pressures in a four layer system with rock–ice–water–air.
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Generalised magnetisation-to-singlet-order transfer in nuclear magnetic resonance

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Phys. Chem. Chem. Phys., 2020, 22,9703-9712
DOI: 10.1039/D0CP00935K, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Christian Bengs, Mohamed Sabba, Alexej Jerschow, Malcolm H. Levitt
A variety of pulse sequences have been described for converting nuclear spin magnetisation into long-lived singlet order for nuclear spin-1/2 pairs.
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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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Quantum chemical study of substituent effects on CN bond in aryl isocyanide molecules adsorbed on the Pt surface

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00760A, Paper
Ben Wang, Min Gao, Kohei Uosaki, Tetsuya Taketsugu
A periodic implemented scheme of natural bond orbital (NBO) theory and normal mode analysis have been employed to investigate a chemical bond strength tendency for aryl isocyanide molecules with different...
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Quantifying the hygroscopic properties of cyclodextrin containing aerosol for drug delivery to the lungs

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01385D, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Calum Patrick Fred Day, Anatolij Miloserdov, Kate Wildish-Jones, Emma Pearson, Antonia Erika Carruthers
Aerosol dynamics is important to quantify in drug delivery to the lungs with the aim of delivering therapeutics to a target location and optimising drug efficacy. The macrocycle (2-hydroxypropyl)-β-cyclodextrin (2-HP-β-CD)...
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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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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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Single-Particle Study: Effects of Oxygen Plasma Treatment on Structural and Spectral Changes in Anisotropic Gold Nanorods

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00996B, Communication
Geun Wan Kim, Ji Won Ha
Oxygen plasma treatment is a common method for removing the surfactant capping material from gold nanoparticles, improving their functionalization and lowering their cytotoxicity for biological studies. This single-particle study investigates...
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Introducing mesoscopic charge transfer rates into molecular electronics

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01621G, Communication
Adriano Santos, Ushula M. Tefashe, Richard L. McCreery, Paulo R. Bueno
It has been demonstrated that the concept of mesoscopic rate is able to establish a bridge between electrochemical and molecular electronic concepts.
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UV-visible absorption spectrum of FAD and its reduced forms embedded in cryptochrome protein

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01714K, Paper
Open Access
Karno Schwinn, Nicolas Ferré, Miquel Huix-Rotllant
Cryptochromes are a type of flavoproteins proposed as candidates to explain magnetoreception of animals, plants and bacteria. The main hypothesis is that a biradical is formed upon blue-light absorption by...
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Long-range potentials and dipole moments of the CO electronic states converging to the ground dissociation limit

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01696A, Paper
Vladimir G. Ushakov, Vladimir Meshkov, Aleksander Yu Ermilov, Andrey Stolyarov, Iouli Gordon, Emile S Medvedev
The asymptotic, R→∞, behavior of the potential-energy and dipole-moment functions (PEFs and DMFs) for all six (1,2)Σ+, (1,2)Π, Σ-, and ∆ electronic states converging to the ground C(3P) + O(3P)...
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Molecular environment and reactivity in gels and colloidal solutions under identical conditions

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01956A, Paper
Open Access
Philip Groves, Jin Huang, Andreas Heise, Jennifer Marsh, Victor Chechik
A PEG-Tyr block copolymer forms a kinetically stable colloidal solution in water at room temperature which undergoes an irreversible conversion to a gel phase upon heating. A micellar solution and...
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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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Analysis of the electronic delocalization in some B12's isoelectronic analogues doped with beryllium and/or carbon

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01844A, Paper
Rafael Islas, Diego Inostroza, David Arias-Olivares, Bernardo Antonio Zúñiga Gutiérrez, Jordi Poater, Miquel Solà
In the current work, a new family of isoelectronic analogues to B12 is reported. The construction of this family was performed through the isoelectronic substitution principle to generate species such...
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[ASAP] Palladium-Catalyzed Cycloaddition of Alkynylimines, Double Isocyanides, and H<sub>2</sub>O/KOAc

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00323


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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 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] Discovery of an Isothiazolinone-Containing Antitubercular Natural Product Levesquamide

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00339


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[ASAP] Correction to Specific <italic toggle="yes">Z</italic>-Selectivity in the Oxidative Isomerization of Allyl Ethers to Generate Geometrically Defined <italic toggle="yes">Z</italic>-Enol Ethers Using a Coba

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00990


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[ASAP] Deactivation of Secondary Amine Catalysts via Aldol Reaction–Amine Catalysis under Solvent-Free Conditions

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00665


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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] Total Synthesis of (+)-Pestalofone A and (+)-Iso-A82775C

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00770


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[ASAP] Accessing Dihydro-1,2-oxazine via Cloke–Wilson-Type Annulation of Cyclopropyl Carbonyls: Application toward the Diastereoselective Synthesis of Pyrrolo[1,2-<italic toggle="yes">b</italic>][1,2]oxazine

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00531


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A DNA tetrahedron nanoprobe-based fluorescence resonance energy transfer sensing platform for intracellular tumor-related miRNA detection

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Analyst, 2020, Advance Article
DOI: 10.1039/C9AN02610J, Paper
Jiaxue Gao, Hua Zhang, Zhenxin Wang
A DNA tetrahedron nanoprobe (DTNP)-based sensing platform for sensitive and selective detection of miRNA via FRET with DNA assisted amplification.
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Lipidomic profiling of virus infection identifies mediators that resolve herpes simplex virus-induced corneal inflammatory lesions

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Analyst, 2020, Advance Article
DOI: 10.1039/D0AN00263A, Paper
Cuiping Zhang, Zuojian Hu, Ke Wang, Lujie Yang, Yue Li, Hartmut Schlüter, Pengyuan Yang, Jiaxu Hong, Hongxiu Yu
11(12)-EET derived from arachidonic acid (AA) inhibits Herpes Simplex Virus (HSV) replication.
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Exhaled breath condensate based breath analyser – a disposable hydrogen peroxide sensor and smart analyser

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Analyst, 2020, Advance Article
DOI: 10.1039/C9AN02438G, Paper
Yu-Chih Chen, Danny O'Hare
A smart breath analyser with ultra-sensitive disposable hydrogen peroxide sensor for exhaled breath condensate based lung inflammation diagnostics.
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Multifunctional red carbon dots: a theranostic platform for magnetic resonance imaging and fluorescence imaging-guided chemodynamic therapy

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Analyst, 2020, Advance Article
DOI: 10.1039/D0AN00267D, Paper
Wentao Wang, Qicheng Zhang, Ming Zhang, Yihan Liu, Jian Shen, Ninglin Zhou, Xiaoyuan Lu, Changhong Zhao
In recent years, carbon dots (CDs) with red-emitting wavelengths have received increasing attention in cancer therapy and imaging.
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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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Isothermal cross-boosting extension–nicking reaction mediated exponential signal amplification for ultrasensitive detection of polynucleotide kinase

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Analyst, 2020, Advance Article
DOI: 10.1039/C9AN02569C, Paper
Xiao-Yu Li, Yun-Xi Cui, Yi-Chen Du, An-Na Tang, De-Ming Kong
A novel nucleic acid-based isothermal signal amplification strategy, named cross-boosting extension–nicking reaction (CBENR) is developed and successfully used for rapid and ultrasensitive detection of polynucleotide kinase (PNK) activity.
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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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Correction: Gold alloy-based nanozyme sensor arrays for biothiol detection

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Analyst, 2020, Advance Article
DOI: 10.1039/D0AN90044C, Correction
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Junshu Lin, Quan Wang, Xiaoyu Wang, Yunyao Zhu, Xi Zhou, Hui Wei
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A polypyrrole-coated eightfold-helical Wells–Dawson POM-based Cu-FKZ framework for enhanced colorimetric sensing

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Analyst, 2020, Advance Article
DOI: 10.1039/D0AN00402B, Paper
Qian Li, Mingqi Xu, Xiao Li, Shuxian Li, Liran Hou, Yuhao Chen, Jingquan Sha
A new Wells–Dawson-type CuFKZP2W18-based hybrid compound containing eightfold helical chains is reported, and its CuFKZP2W18/PPy(15%) composite exhibits excellent peroxidase-like catalytic activity.
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iso-μmGene: Isothermal amplification-based portable microfluidic system for simple, reliable and flexibly multiplexed Genetic identification and quantification

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Analyst, 2020, Accepted Manuscript
DOI: 10.1039/D0AN00560F, Paper
Runtao Zhong, Shilin Liu, Guohao Zhang, Mengyu Wang, Yeqing Sun
Simple, reliable and flexibly multiplexed genetic identification and quantification of microbial pathogens is in urgent need for early disease diagnosis and timely treatment. This study presented an isothermal amplification-based portable...
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Accelerated non-crosslinking assembly of DNA-functionalized nanoparticles in alcoholic solvents: for application in the identification of clear liquors

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Analyst, 2020, 145,3229-3235
DOI: 10.1039/D0AN00029A, Paper
Luyang Wang, Guoqing Wang, Yali Shi, Lan Zhang, Ran An, Tohru Takarada, Mizuo Maeda, Xingguo Liang
Accelerated aggregation of DNA-functionalized gold nanoparticles is discovered in alcoholic solvents upon adding full-match DNA and is potentially useful for the identification of Baijiu.
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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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Label-free analytical performances of a peptide-based QCM biosensor for trypsin

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Analyst, 2020, 145,3329-3338
DOI: 10.1039/D0AN00308E, Paper
Zong-Mu Dong, Lu Cheng, Ping Zhang, Guang-Chao Zhao
Peptide chains that can be specifically hydrolyzed by trypsin were synthesized and fabricated with Au NPs-MCA on a QCM electrode for the sensitive quantification of trypsin in a complex matrix.
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Fluorescence chemosensing of meldonium using a cross-reactive sensor array

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Analyst, 2020, 145,3345-3352
DOI: 10.1039/D0AN00209G, Paper
Ergin Yalcin, Cem Erkmen, Tugba Taskin-Tok, Mehmet Gokhan Caglayan
Differential sensing of meldonium was achieved using fluorescent chemosensors.
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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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