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The application of the MM/GBSA method in the binding pose prediction of FGFR inhibitors

Phys. Chem. Chem. Phys., 2020, 22,9656-9663
DOI: 10.1039/D0CP00831A, Paper
Yu Chen, Yongxiang Zheng, Pedro Fong, Shengjun Mao, Qiantao Wang
The correct conformation had lower MM/GBSA binding free energy in longer MD simulations for each FGFR1 inhibitor.
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Symmetry controlled photo-selection and charge separation in butadiyne-bridged donor–bridge–acceptor compounds

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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Molecular transport in ionic liquid/nanomembrane hybrids

Phys. Chem. Chem. Phys., 2020, 22,9808-9814
DOI: 10.1039/D0CP01233E, Paper
Daniil Naberezhnyi, Petr Dementyev
Molecular transport in ultrathin membranes changes upon surface functionalization.
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Composition, crystallography, and oxygen vacancy ordering impacts on the oxygen ion conductivity of lanthanum strontium ferrite

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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Elucidating tuneable ambipolar charge transport and field induced bleaching at the CH3NH3PbI3/electrolyte interface

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00682C, Paper
Priya Srivastava, Monojit Bag
Tuneable ambipolar charge transport through a perovskite/electrolyte interface is demonstrated for the first time through EIS and field induced UV-Vis spectroscopy measurements.
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Salt parameterization can drastically affect the results from classical atomistic simulations of water desalination by MoS2 nanopores

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00484G, Paper
João P. K. Abal, José Rafael Bordin, Marcia C. Barbosa
In this paper we show how distinct water and ion models affect the simulation of water purification using MoS2 nanopores.
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Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01581D, Paper
Juliana Kelly D. Souza, Thiago M. Duarte, Iêda Maria Garcia dos Santos, Júlio Ricardo Sambrano, Ary da Silva Maia, Anderson dos Reis Albuquerque
DFT calculation applied to K4Nb6O17 allowed to identify and correlate its electronic and vibrational properties with [NbO6] intraoctahedral distortion.
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Direct imaging of direction-controlled molecular rotational wave packets created by a polarization-skewed double-pulse

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01084G, Paper
Kenta Mizuse, Naoya Sakamoto, Romu Fujimoto, Yasuhiro Ohshima
High-resolution molecular movies of direction-controlled rotational wave packets are reported, providing insights into the creation process and detailed dynamics of wave packets.
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Inter-protein interactions govern protein loading into porous vaterite CaCO3 crystals

Phys. Chem. Chem. Phys., 2020, 22,9713-9722
DOI: 10.1039/D0CP00404A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Natalia A. Feoktistova, Nadezhda G. Balabushevich, Andre G. Skirtach, Dmitry Volodkin, Anna S. Vikulina
Loading of therapeutic proteins into mesoporous vaterite crystals is driven by inter-protein interactions in bulk solution and inside the crystals.
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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

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

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

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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Mixed uranyl and neptunyl cation–cation interaction-driven clusters: structures, energetic stability, and nuclear quadrupole interactions

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01068E, Paper
Paweł Tecmer, Frank Schindler, Aleksandra Leszczyk, Katharina Boguslawski
We present a quantum-chemical study of mixed CCI clusters, their structures, energetic stability, and nuclear quadrupole interactions.
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C-H oxidation enhancement on gold nanoisland by atomic-undercoordination induced polarization

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01117G, Paper
Zezhou Lin, Hajime Hirao, Changqing Sun, Xi Zhang
C–H activation is of great significance in chemical industry while the effective solvent-free catalyst is highly desired. This work shows that gold nanoisland which was inert in bulk is effective...
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Model for gas-hydrate equilibrium in porous media that incorporates pore-wall properties

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01263G, Paper
Yali Zhang, Patricia Taboada-Serrano
A model to predict the equilibrium conditions of gas-hydrates in porous media that incorporates sediment properties.
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Micro-structural dependent oxygen reduction reaction in Ruddlesden Popper perovskite (SmSr)NiO4-δ

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00433B, Paper
Manisha Chauhan, Pardeep K Jha, Ajay Shankar Bangwal, Priyanka Arora Jha, Prabhakar Singh
Rare earth nickelates Perovskites have very wide applicability, including magnetic insulators as well as conducting materials for various components of solid oxide fuel cells (SOFCs) due to occurrence of an...
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Morphology–Transport Relationships for SBA-15 and KIT-6 Ordered Mesoporous Silicas

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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Role of divalent cation (Ba) substitution in the Li+ ion conductor LiTi2(PO4)3: a molecular dynamics study

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01053G, Paper
Kartik Sau, Tamio Ikeshoji, Supriya Roy
Influence of Ba2+ ordering on cationic diffusion: (a) three-dimensional low Li+ ion diffusion using randomly substituted Ba2+, and (b) two-dimensional layered type high Li+ ion diffusion using specifically ordered substitution of Ba2+.
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Raman spectrum and polarizability of liquid water from deep neural networks

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01893G, Paper
Grace M. Sommers, Marcos F. Calegari Andrade, Linfeng Zhang, Han Wang, Roberto Car
Using deep neural networks to model the polarizability and potential energy surfaces, we compute the Raman spectrum of liquid water at several temperatures with ab initio molecular dynamics accuracy.
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The mechanism and ligand effects of single atom rhodium supported on ZSM-5 for the selective oxidation of methane to methanol

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01284J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Rhys Bunting, Jillian M. Thompson, Peijun Hu
The mechanism for the partial oxidation of methane to methanol on single atom rhodium supported on ZSM-5 is investigated by DFT. The most favoured mechanism for methane activation is shown...
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Effect of zeolite morphology on separated charge states: ZSM-5-type nanocrystals, nanosheets and nanosponges

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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Influence of alkaline-earth metal substitution on structure, electrical conductivity and oxygen transport properties of perovskite-type oxides La0.6A0.4FeO3-δ (A = Ca, Sr and Ba)

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00247J, Paper
Open Access
Jia Song, De Ning, Henny J M Bouwmeester
Structural evolution, electrical conductivity, oxygen nonstoichiometry and oxygen transport properties of perovskite-type oxides La0.6A0.4FeO3-δ (A = Ca, Sr, and Ba) were investigated. La0.6Ca0.4FeO3-δ (LCF64) and La0.6Sr0.4FeO3-δ (LSF64) show a phase...
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Tuning the melting point of selected ionic liquids through adjustment of the cation’s dipole moment.

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01214A, Paper
Brooks Rabideau, Mohammad Soltani, Rome A. Parker, Benjamin Siu, Edward Alan Salter, Andrzej Wierzbicki, Kevin Neal West, James H Davis, Jr
In previous work with thermally robust salts [Cassity et al., PCCP, 2017, 19, 31560] it was noted that an increase in the dipole moment of the cation generally led to...
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Long-range potentials and dipole moments of the CO electronic states converging to the ground dissociation limit

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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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

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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Surface diffusion manifestation in electrodeposition of metal anodes

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01352H, Paper
Bairav S. Vishnugopi, Feng Hao, Ankit Verma, Partha P. Mukherjee
Transformation of the electrodeposition morphology, facilitated by the surface self-diffusion across a step
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The importance of the composite mechanisms with two transition states in the F- + NH2I SN2 reaction

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01942A, Communication
Yan Li, Yongfang Li, Dunyou Wang
The dynamics of the bimolecular nucleophilic substitution (SN2) reactions at nitrogen are less understood than their corresponding reactions at carbon. In this paper, we report an ab initio molecular dynamics...
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[ASAP] One-Pot C–H Arylation/Lactamization Cascade Reaction of Free Benzylamines

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00542




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

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




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[ASAP] Sc(OTf)<sub>3</sub>-Mediated One-Pot Synthesis of 2,3-Disubstituted Quinolines from Anilines and Epoxides

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00803




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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

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

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




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

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




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[ASAP] One-Pot Multicomponent Reaction of Catechols, Ammonium Acetate, and Aldehydes for the Synthesis of Benzoxazole Derivatives Using the Fe(III)–Salen Complex

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00560




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Highly sensitive endotoxin detection using a gold nanoparticle loaded layered molybdenum disulfide-polyacrylic acid nanocomposite

Analyst, 2020, Advance Article
DOI: 10.1039/D0AN00567C, Paper
Biyas Posha, N. Sandhyarani
A highly sensitive and selective endotoxin sensor is developed with a Au nanoparticle anchored MoS2-PAA nanocomposite.
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Electrochemical biosensing platforms on the basis of reduced graphene oxide and its composites with Au nanodots

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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An enzyme inhibition-based lab-in-a-syringe device for point-of-need determination of pesticides

Analyst, 2020, Advance Article
DOI: 10.1039/D0AN00382D, Paper
Limin Yang, Jinxin Wang, Linjiao Qu, Zhen Liu, Lei Jiang
An enzyme inhibition-based lab-in-a-syringe (EI-LIS) device was developed by integrating a 1-naphthol-linked bi-enzymatic reaction (sensor core) into the LIS (sensor device) for point-of-need monitoring of pesticide residues.
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Exhaled breath condensate based breath analyser – a disposable hydrogen peroxide sensor and smart analyser

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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Light-responsive nanozymes for biosensing

Analyst, 2020, Accepted Manuscript
DOI: 10.1039/D0AN00389A, Minireview
Yufeng Liu, Xiaoyu Wang, Hui Wei
Using light as an external stimulus plays a key role not only in modulating activities of nanozymes, but also in constructing efficient biosensing systems. This minireview highlights recent advances in...
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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

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

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

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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A Novel Strategy of Rhodamine B-based Fluorescent Probe for Selective Response of Glutathione to Serve as Bioimaging in Living Cells

Analyst, 2020, Accepted Manuscript
DOI: 10.1039/D0AN00582G, Paper
Zhipeng Li, Wei Xiong, Xiaojun He, Xiaoliang Qi, Feng Ding, Jianliang Shen
To overcome the reported shortcomings of the glutathione (GSH) detection of rhodamine based fluorescent probes, such as poor selectivity to thiol groups and reversible unstable covalent binding with the thiol...
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Imaging Lipophilic Regions in Rodent Brain Tissue with Halogenated BODIPY Probes

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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Isothermal cross-boosting extension–nicking reaction mediated exponential signal amplification for ultrasensitive detection of polynucleotide kinase

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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A portable electrochemiluminescence bipolar electrode array for the visualized sensing of Cas9 activity

Analyst, 2020, Advance Article
DOI: 10.1039/D0AN00678E, Paper
Rui Guo, Shanwen Hu, Zonghua Wang
A new type of closed BPE-ECL system based on an Au electric circuit at a portable substrate is designed for the visualized sensing of Cas9 Activity in the CRISPR/Cas9 system.
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Portable surface-enhanced Raman scattering analysis performed with microelectrode-templated silver nanodendrites

Analyst, 2020, Accepted Manuscript
DOI: 10.1039/D0AN00484G, Paper
Joshua Raveendran, Aristides Docoslis
Using a handheld Raman spectrometer, we demonstrate how silver nanodendritic substrates formed on microelectrode platforms can be used for ultrasensitive detection of target analytes, such as cocaine and melamine. The...
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A polypyrrole-coated eightfold-helical Wells–Dawson POM-based Cu-FKZ framework for enhanced colorimetric sensing

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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Changes in latent fingermark glyceride composition as a function of sample age using UPLC-IMS-QToF-MSE

Analyst, 2020, Accepted Manuscript
DOI: 10.1039/D0AN00379D, Paper
Amanda Frick, Natalie Kummer, Ana Moraleda, Celine Weyermann
The composition of fingermark residue has been an important topic in forensic science, mainly in efforts to better understand and eventually improve the efficacy of latent fingermark detection methods. While...
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iso-μmGene: Isothermal amplification-based portable microfluidic system for simple, reliable and flexibly multiplexed Genetic identification and quantification

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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