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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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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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Screening of highly charged ions in an ionic liquid; when will ion pairs form?

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01228A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Ruth M. Lynden-Bell
The properties of pairs of doubly charged solute ions are studied as a function of their separation in the ionic liquid, dimethylimidazolium chloride ([dmim][Cl]).
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Mixed uranyl and neptunyl cation–cation interaction-driven clusters: structures, energetic stability, and nuclear quadrupole interactions

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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

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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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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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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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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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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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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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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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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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Low–temperature water–gas shift reaction catalyzed by hybrid NiO@NiCr–layered double hydroxides: catalytic property, kinetics and mechanism investigation

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01242D, Paper
Shengjie Xia, Tiantian Dai, Yue Meng, Xiaobo Zhou, Guoxiang Pan, Xueqiang Zhang, Zheming Ni
The realization of high efficiency water gas shift reaction (WGSR) at low temperature has always been a research hotspot and difficulty. Based on NiCr layered double hydroxides (NiCr–LDHs), a kind...
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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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Nonadiabatic sunlight harvesting

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01672A, Paper
Leonardo F Calderon, Leonardo A Pachon
Experimental and theoretical evidence point out to the crucial role of specific intramolecular vibrational modes resonant with excitonic splittings in the interpretation of long-lived coherences observed in two-dimensional spectra of...
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Structural and electronic properties of CuII, CoII, and NiII-containing chelate-based ionic liquids

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00024H, Paper
Chenxuan Zhao, Guodong Lu, Jia Yao, Haoran Li
The structural and electronic properties of CuII, CoII, and NiII-containing chelate-based ionic liquids have been investigated.
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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] 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] Systematic Investigation of the Scope of Transannular C–H Heteroarylation of Cyclic Secondary Amines for Synthetic Application in Medicinal Chemistry

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00870


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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] 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] <italic toggle="yes">De Novo</italic> Synthesis of the DEF-Ring Stereotriad Core of the <italic toggle="yes">Veratrum</italic> Alkaloids

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00685


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[ASAP] Modeling the Alkaline Hydrolysis of Diaryl Sulfate Diesters: A Mechanistic Study

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00441


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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 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] Anchimerically Assisted Selective Cleavage of Acid-Labile Aryl Alkyl Ethers by Aluminum Triiodide and <italic toggle="yes">N</italic>,<italic toggle="yes">N</italic>-Dimethylformamide Dimethyl Acetal

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00290


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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] Oxidative Cyclization of <italic toggle="yes">o</italic>-(1-Hydroxy-2-alkynyl)-<italic toggle="yes">N</italic>-tosylanilides for the Synthesis of 4-Quinolones

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00245


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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] Palladium-Catalyzed C-4 Selective Coupling of 2,4-Dichloropyridines and Synthesis of Pyridine-Based Dyes for Live-Cell Imaging

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00449


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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] Further Insight into the Castagnoli–Cushman-type Synthesis of 1,4,6-Trisubstituted 1,6-Dihydropyridin-2-(3<italic toggle="yes">H</italic>)-ones from 3-Arylglutaconic Acid Anhydrides

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

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00836


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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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