at

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

By feeds.rsc.org
Published On ::

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+.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry


Full Article

at

UV photobleaching of carbon nanodots investigated by in situ optical methods

By feeds.rsc.org
Published On ::

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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry


Full Article

at

Introducing mesoscopic charge transfer rates into molecular electronics

By feeds.rsc.org
Published On ::

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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry


Full Article

at

Raman spectrum and polarizability of liquid water from deep neural networks

By feeds.rsc.org
Published On ::

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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry


Full Article

at

Fullerene-Based 0D Ferroelectrics/Multiferroics for Ultrahigh-Density and Ultrafast Nonvolatile Memories

By feeds.rsc.org
Published On ::

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...
The content of this RSS Feed (c) The Royal Society of Chemistry


Full Article

at

Metal–organic framework-based nanomaterials for photocatalytic hydrogen peroxide production

By feeds.rsc.org
Published On ::

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...
The content of this RSS Feed (c) The Royal Society of Chemistry


Full Article

at

Irreproducibility in the triboelectric charging of insulators: evidence of a non-monotonic charge versus contact time relationship

By feeds.rsc.org
Published On ::

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...
The content of this RSS Feed (c) The Royal Society of Chemistry


Full Article

at

The mechanism and ligand effects of single atom rhodium supported on ZSM-5 for the selective oxidation of methane to methanol

By feeds.rsc.org
Published On ::

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...
The content of this RSS Feed (c) The Royal Society of Chemistry


Full Article

at

Effect of zeolite morphology on separated charge states: ZSM-5-type nanocrystals, nanosheets and nanosponges

By feeds.rsc.org
Published On ::

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...
The content of this RSS Feed (c) The Royal Society of Chemistry


Full Article

at

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

By feeds.rsc.org
Published On ::

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...
The content of this RSS Feed (c) The Royal Society of Chemistry


Full Article

at

Tuning the melting point of selected ionic liquids through adjustment of the cation’s dipole moment.

By feeds.rsc.org
Published On ::

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...
The content of this RSS Feed (c) The Royal Society of Chemistry


Full Article

at

Long-range potentials and dipole moments of the CO electronic states converging to the ground dissociation limit

By feeds.rsc.org
Published On ::

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)...
The content of this RSS Feed (c) The Royal Society of Chemistry


Full Article

at

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

By feeds.rsc.org
Published On ::

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...
The content of this RSS Feed (c) The Royal Society of Chemistry


Full Article

at

Nonadiabatic sunlight harvesting

By feeds.rsc.org
Published On ::

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...
The content of this RSS Feed (c) The Royal Society of Chemistry


Full Article

at

Structural and electronic properties of CuII, CoII, and NiII-containing chelate-based ionic liquids

By feeds.rsc.org
Published On ::

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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry


Full Article

at

Surface diffusion manifestation in electrodeposition of metal anodes

By feeds.rsc.org
Published On ::

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
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry


Full Article

at

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

By feeds.rsc.org
Published On ::

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...
The content of this RSS Feed (c) The Royal Society of Chemistry


Full Article

at

Dynamical Signatures from Competing, Nonadiabatic Fragmentation Pathways of S-Nitrosothiophenol

By feeds.rsc.org
Published On ::

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...
The content of this RSS Feed (c) The Royal Society of Chemistry


Full Article

at

The importance of the composite mechanisms with two transition states in the F- + NH2I SN2 reaction

By feeds.rsc.org
Published On ::

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...
The content of this RSS Feed (c) The Royal Society of Chemistry


Full Article

at

Analysis of the electronic delocalization in some B12's isoelectronic analogues doped with beryllium and/or carbon

By feeds.rsc.org
Published On ::

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...
The content of this RSS Feed (c) The Royal Society of Chemistry


Full Article

at

Highly-Excited State Properties of Cumulenone Chlorides in the Vacuum-Ultraviolet

By feeds.rsc.org
Published On ::

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...
The content of this RSS Feed (c) The Royal Society of Chemistry


Full Article

at

[ASAP] C-Aryl Glycosylation: Palladium-Catalyzed Aryl–Allyl Coupling of Achmatowicz Rearrangement Products with Arylboronic Acids

By feedproxy.google.com
Published On :: Tue, 28 Apr 2020 04:00:00 GMT

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


Full Article

at

[ASAP] Systematic Investigation of the Scope of Transannular C–H Heteroarylation of Cyclic Secondary Amines for Synthetic Application in Medicinal Chemistry

By feedproxy.google.com
Published On :: Tue, 28 Apr 2020 04:00:00 GMT

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


Full Article

at

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

By feedproxy.google.com
Published On :: Wed, 29 Apr 2020 04:00:00 GMT

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


Full Article

at

[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

By feedproxy.google.com
Published On :: Wed, 29 Apr 2020 04:00:00 GMT

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


Full Article

at

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

By feedproxy.google.com
Published On :: Wed, 29 Apr 2020 04:00:00 GMT

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


Full Article

at

[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

By feedproxy.google.com
Published On :: Wed, 29 Apr 2020 04:00:00 GMT

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


Full Article

at

[ASAP] Palladium-Catalyzed Cycloaddition of Alkynylimines, Double Isocyanides, and H<sub>2</sub>O/KOAc

By feedproxy.google.com
Published On :: Thu, 30 Apr 2020 04:00:00 GMT

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


Full Article

at

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

By feedproxy.google.com
Published On :: Thu, 30 Apr 2020 04:00:00 GMT

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


Full Article

at

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

By feedproxy.google.com
Published On :: Thu, 30 Apr 2020 04:00:00 GMT

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


Full Article

at

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

By feedproxy.google.com
Published On :: Thu, 30 Apr 2020 04:00:00 GMT

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


Full Article

at

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

By feedproxy.google.com
Published On :: Fri, 01 May 2020 04:00:00 GMT

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


Full Article

at

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

By feedproxy.google.com
Published On :: Fri, 01 May 2020 04:00:00 GMT

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


Full Article

at

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

By feedproxy.google.com
Published On :: Fri, 01 May 2020 04:00:00 GMT

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


Full Article

at

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

By feedproxy.google.com
Published On :: Fri, 01 May 2020 04:00:00 GMT

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


Full Article

at

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

By feedproxy.google.com
Published On :: Fri, 01 May 2020 04:00:00 GMT

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


Full Article

at

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

By feedproxy.google.com
Published On :: Fri, 01 May 2020 04:00:00 GMT

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


Full Article

at

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

By feedproxy.google.com
Published On :: Fri, 01 May 2020 04:00:00 GMT

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


Full Article

at

[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

By feedproxy.google.com
Published On :: Mon, 04 May 2020 04:00:00 GMT

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


Full Article

at

[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

By feedproxy.google.com
Published On :: Mon, 04 May 2020 04:00:00 GMT

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


Full Article

at

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

By feedproxy.google.com
Published On :: Mon, 04 May 2020 04:00:00 GMT

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


Full Article

at

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

By feedproxy.google.com
Published On :: Mon, 04 May 2020 04:00:00 GMT

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


Full Article

at

[ASAP] Discovery of an Isothiazolinone-Containing Antitubercular Natural Product Levesquamide

By feedproxy.google.com
Published On :: Mon, 04 May 2020 04:00:00 GMT

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


Full Article

at

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

By feedproxy.google.com
Published On :: Mon, 04 May 2020 04:00:00 GMT

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


Full Article

at

[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

By feedproxy.google.com
Published On :: Mon, 04 May 2020 04:00:00 GMT

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


Full Article

at

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

By feedproxy.google.com
Published On :: Tue, 05 May 2020 04:00:00 GMT

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


Full Article

at

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

By feedproxy.google.com
Published On :: Tue, 05 May 2020 04:00:00 GMT

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


Full Article

at

[ASAP] (2-Fluoroallyl)boration of Ketones with (2-Fluoroallyl)boronates

By feedproxy.google.com
Published On :: Tue, 05 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.9b03445


Full Article

at

[ASAP] The Synthesis of Functionalized 3-Aryl- and 3-Heteroaryloxazolidin-2-ones and Tetrahydro-3-aryl-1,3-oxazin-2-ones via the Iodocyclocarbamation Reaction: Access to Privileged Chemical Structures and Scope and Limitations of the Method

By feedproxy.google.com
Published On :: Tue, 05 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.9b03400


Full Article

at

[ASAP] Chemoselective Hydrosilylation of the a,ß-Site Double Bond in a,ß- and a,ß,?,d-Unsaturated Ketones Catalyzed by Macrosteric Borane Promoted by Hexafluoro-2-propanol

By feedproxy.google.com
Published On :: Wed, 06 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00568


Full Article