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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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Micro-structural dependent oxygen reduction reaction in Ruddlesden Popper perovskite (SmSr)NiO4-δ

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

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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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Active stereo-control of the Cl + CH4(ν3 = 1) reaction: a three-dimensional perspective

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01502D, Paper
Huilin Pan, Kopin Liu
Reactivity dependency on the collisional geometry in a reaction with a spherical-top reactant.
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Fullerene-Based 0D Ferroelectrics/Multiferroics for Ultrahigh-Density and Ultrafast Nonvolatile Memories

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01797C, Paper
Tingting Zhong, Menghao Wu
Recently, the existence of room-temperature ferroelectricity has been experimentally confirmed in a number of two-dimensional (2D) materials. With switching barrier large enough against thermal fluctuation, ferroelectricity in even lower dimension...
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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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Irreproducibility in the triboelectric charging of insulators: evidence of a non-monotonic charge versus contact time relationship

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01317J, Paper
Jinyang Zhang, Chao Su, Fergus Rogers, N Darwish, Michelle Coote, Simone Ciampi
Here, we investigate the development and relaxation of static charges on the surface of plastic materials that are first brought in contact, and then macroscopically separated. Experimentalists dealing with the...
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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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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)

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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.

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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

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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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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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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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Effects of Mixing between Short-chain and Branched-chain Alcohols in Protonated Clusters

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01116A, Paper
Po-Jen Hsu, Takahiro Shinkai, Pei-Han Tai, Asuka Fujii, Jer-Lai Kuo
The previous analysis on the neat protonated branched-chain alcohol clusters has revealed the impact of steric repulsion and dispersion of the bulky alkyl group to the hydrogen-bonded (H-bonded) structures 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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Highly-Excited State Properties of Cumulenone Chlorides in the Vacuum-Ultraviolet

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01835J, Paper
Quynh L. Nguyen, William K Peters, Ryan C. Fortenberry
Recent observations of chloromethane in interstellar environments suggest that other organohalogens, which are known to be critically important in Earth's atmosphere, may also be of significance beyond our own terrestrial...
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[ASAP] C-Aryl Glycosylation: Palladium-Catalyzed Aryl–Allyl Coupling of Achmatowicz Rearrangement Products with Arylboronic Acids

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Published On :: Tue, 28 Apr 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00688


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[ASAP] One-Pot C–H Arylation/Lactamization Cascade Reaction of Free Benzylamines

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

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


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[ASAP] Construction of Dihydropyrido[2,3-<italic toggle="yes">d</italic>]pyrimidine Scaffolds via Aza-Claisen Rearrangement Catalyzed by <italic toggle="yes">N</italic>-Heterocyclic Carbenes

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00657


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[ASAP] Brønsted Acid-Assisted Zinc-Catalyzed Markovnikov-Type Hydrothiolation of Alkenes Using Thiols

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00487


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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] Mechanistic Study on a BINOL–Coumarin-Based Probe for Enantioselective Fluorescent Recognition of Amino Acids

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00074


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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] Cyanide-Free Enantioselective Catalytic Strategies for the Synthesis of Chiral Nitriles

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.9b02773


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[ASAP] Synthesis of Pyrazinopyrazine-Fused Azaacenes through Direct Condensation Reactions between Quinoxalinediamine and Diketones

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.9b03504


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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] Synthesis of an Aminooxy Derivative of the GM3 Antigen and Its Application in Oxime Ligation

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00320


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[ASAP] Chemoselective Rhodium-Catalyzed Borylation of Bromoiodoarenes Under Mild Conditions

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00178


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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] Chiral Vanadyl(V) Complexes Enable Efficient Asymmetric Reduction of ß-Ketoamides: Application toward (<italic toggle="yes">S</italic>)-Duloxetine

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00221


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[ASAP] A Condensed, Scalable Synthesis of Racemic Koningic Acid

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00344


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

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

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


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[ASAP] Synthesis of <italic toggle="yes">ent</italic>-Cleistanthane Diterpenoid Spruceanol: Construction of an Aromatic C Ring <italic toggle="yes">via</italic> Lewis Acid-Controlled Regioselective Diels–Alder C

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00713


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[ASAP] Oxaazabicyclooctene Oxides, Another Type of Bridgehead Nitrones: Diastereoselective Assembly from Acetylene Gas, Ketones, and Hydroxyl Amine

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00742


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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] Synthesis of Branched Monodisperse Oligoethylene Glycols and <sup>19</sup>F MRI-Traceable Biomaterials through Reductive Dimerization of Azides

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00331


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[ASAP] a-Imino Iridium Carbenes from Imidoyl Sulfoxonium Ylides: Application in the One-Step Synthesis of Indoles

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00833


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

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Published On ::

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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IL@CQD catalyzed active ester rearrangement for the detection and removal of cyanide ions

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Analyst, 2020, Advance Article
DOI: 10.1039/D0AN00361A, Paper
Monika Chaudhary, Meenakshi Verma, Pushap Raj, Kailash C. Jena, Narinder Singh
Recognition of cyanide ion with IL@CQDs catalyzed rearranged product.
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Highly sensitive endotoxin detection using a gold nanoparticle loaded layered molybdenum disulfide-polyacrylic acid nanocomposite

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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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Direct Identification of Fish Species by Surface Molecular Transferring

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Analyst, 2020, Accepted Manuscript
DOI: 10.1039/D0AN00510J, Paper
Mingke Shao, Hongyan Bi
With the expanding of the aquatic market and the large quantity of seafood consumption, the issues on safety, traceability and authenticity of seafood are becoming more and more important. Herein,...
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