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[ASAP] Characterization of Urinary Exosomes Purified with Size Exclusion Chromatography and Ultracentrifugation

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

Journal of Proteome Research
DOI: 10.1021/acs.jproteome.9b00693


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[ASAP] Physiological Tau Interactome in Brain and Its Link to Tauopathies

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

Journal of Proteome Research
DOI: 10.1021/acs.jproteome.0c00137


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[ASAP] Probing Protein Interaction Networks by Combining MS-Based Proteomics and Structural Data Integration

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

Journal of Proteome Research
DOI: 10.1021/acs.jproteome.0c00066


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[ASAP] On-Chip Sample Preparation Using a ChipFilter Coupled to NanoLC-MS/MS for Bottom-Up Proteomics

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Published On :: Fri, 08 May 2020 04:00:00 GMT

Journal of Proteome Research
DOI: 10.1021/acs.jproteome.9b00832


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Two-dimensional few-layered PC3 as a promising photocatalyst for overall water splitting

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Phys. Chem. Chem. Phys., 2020, 22,9477-9486
DOI: 10.1039/D0CP01392G, Paper
Hui Yao, Qiang Wang, Jianwei Li, Weishan Cai, Yadong Wei, Bin Wang, Jian Wang
A schematic structure and strain related photocatalytic properties at different pH values for the AA pattern of bilayered PC3.
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Catalytic properties of α-MnO2 for Li–air battery cathodes: a density functional investigation

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Phys. Chem. Chem. Phys., 2020, 22,9233-9239
DOI: 10.1039/C9CP06081B, Paper
Khorsed Alam, Nicola Seriani, Prasenjit Sen
Details of the formation and dissociation of the first layer of Li2O2 on the α-MnO2(100) surface as the cathode in Li–air batteries have been studied using first principles density functional theory.
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Photonic crystal enhancement of Raman scattering

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Phys. Chem. Chem. Phys., 2020, 22,9630-9636
DOI: 10.1039/D0CP00781A, Paper
Matin Ashurov, Alexander Baranchikov, Sergey Klimonsky
Inverse opal films impregnated with a methylene blue dye were prepared by a template route. Photonic stop band governs amplitude of spontaneous Raman scattering peaks for metal-free photonic crystals, enhancement factor being over 50.
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The interfacial structure and dynamics in a polymer nanocomposite containing small attractive nanoparticles: a full atomistic molecular dynamics simulation study

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00799D, Paper
Xiang-Meng Jia, Hu-Jun Qian, Zhong-Yuan Lu
We study the interfacial structure and dynamics of a polymer nanocomposite (PNC) composed of octaaminophenyl polyhedral oligomeric silsesquioxane (OAPS) and poly(2-vinylpyridine) (P2VP) by performing full atomistic molecular dynamics simulations.
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CH2OO Criegee intermediate UV absorption cross-sections and kinetics of CH2OO + CH2OO and CH2OO + I as a function of pressure

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Phys. Chem. Chem. Phys., 2020, 22,9448-9459
DOI: 10.1039/D0CP00988A, Paper
Zara S. Mir, Thomas R. Lewis, Lavinia Onel, Mark A. Blitz, Paul W. Seakins, Daniel Stone
The UV absorption cross-sections of the Criegee intermediate CH2OO, and kinetics of the CH2OO self-reaction and the reaction of CH2OO with I are reported as a function of pressure at 298 K.
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N-Promoted Ru1/TiO2 single-atom catalysts for photocatalytic water splitting for hydrogen production: a density functional theory study

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00929F, Paper
Zhibo Luo, Zhijie Wang, Jia Li, Kang Yang, Gang Zhou
In our Ru1–N1/TiO2 single-atom catalyst system, isolated Ru1 atoms act as active sites for the reduction of protons, and the TiO2 support offers the photogenerated carriers, allowing for a hydrogen evolution activity comparable to that of Pd.
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Molecular origins of bulk viscosity in liquid water

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Phys. Chem. Chem. Phys., 2020, 22,9494-9502
DOI: 10.1039/D0CP01560A, Paper
Ahmad Yahya, Luoxi Tan, Stefania Perticaroli, Eugene Mamontov, Daniel Pajerowski, Joerg Neuefeind, Georg Ehlers, Jonathan D. Nickels
The shear viscous response of water is closely associated with changes in network connectivity on the sub ps timescale. The bulk viscous response is shown here to be associated with local density fluctuations and rotational motion around 1–3 ps.
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Experimental observation of nanophase segregation in aqueous salt solutions around the predicted liquid–liquid transition in water

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Phys. Chem. Chem. Phys., 2020, 22,9438-9447
DOI: 10.1039/C9CP06082K, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Paul D. Lane, Judith Reichenbach, Andrew J. Farrell, Lennart A. I. Ramakers, Katrin Adamczyk, Neil T. Hunt, Klaas Wynne
Using ultrafast spectroscopy to determine temperature-dependent structuring of water, solvation of ions and the size of phase segregated domains.
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Interaction of imidazolium-based lipids with phospholipid bilayer membranes of different complexity

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Phys. Chem. Chem. Phys., 2020, 22,9775-9788
DOI: 10.1039/D0CP00801J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Steffen Bornemann, Marius Herzog, Lena Roling, Tiffany O. Paulisch, Dörte Brandis, Simon Kriegler, Hans-Joachim Galla, Frank Glorius, Roland Winter
Depending on the chain length and headgroup structure, alkylated imidazolium salts affect the fluidity, lateral organization and morphology of lipid vesicles to various extents.
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Internal electric fields in methanol [MeOH]2–6 clusters

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/C9CP04571F, Paper
Manjusha Boda, G. Naresh Patwari
The structure and energetics of methanol clusters not only depend on O–H⋯O but also on C–H⋯O hydrogen bonds to a significant extent.
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Elucidating tuneable ambipolar charge transport and field induced bleaching at the CH3NH3PbI3/electrolyte interface

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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

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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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Multi-molar CO2 capture beyond the direct Lewis acid–base interaction mechanism

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01493A, Paper
Chenchen Li, Dongmei Lu, Chao Wu
Competing with the Lewis acid-base reactions, proton transfer related interactions dominate the multi-molar CO2 capture in three typical multiple-site ILs. For ammonium-based ILs, the proton transfer process is feasible only with the help of CO2 molecule.
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The water trimer reaction OH + (H2O)3 → (H2O)2OH + H2O

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Phys. Chem. Chem. Phys., 2020, 22,9767-9774
DOI: 10.1039/D0CP01418D, Paper
Aifang Gao, Guoliang Li, Bin Peng, Jared D. Weidman, Yaoming Xie, Henry F. Schaefer
All important stationary points on the potential energy surface (PES) for the reaction OH + (H2O)3 → (H2O)2OH + H2O have been fully optimized using the “gold standard” CCSD(T) method with the large Dunning correlation-consistent cc-pVQZ basis sets.
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Structural characterization of molybdenum–dinitrogen complex as key species toward ammonia formation by dispersive XAFS spectroscopy

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/C9CP06761B, Communication
Akira Yamamoto, Kazuya Arashiba, Shimpei Naniwa, Kazuo Kato, Hiromasa Tanaka, Kazunari Yoshizawa, Yoshiaki Nishibayashi, Hisao Yoshida
Dispersive XAFS (DXAFS) was used for the structural characterization of a hardly-isolatable molybdenum–dinitrogen complex bearing a PNP-type pincer ligand.
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Decoding the molecular water structure at complex interfaces through surface-specific spectroscopy of the water bending mode

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01269F, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Takakazu Seki, Chun-Chieh Yu, Xiaoqing Yu, Tatsuhiko Ohto, Shumei Sun, Konrad Meister, Ellen H. G. Backus, Mischa Bonn, Yuki Nagata
The water bending mode vibrational spectroscopy provides a new avenue for unveiling the hydrogen bonding structure of interfacial water at complex aqueous interfaces such as solid–water and bio–water interfaces.
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Inter-protein interactions govern protein loading into porous vaterite CaCO3 crystals

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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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Substrate water exchange in the S2 state of photosystem II is dependent on the conformation of the Mn4Ca cluster

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01380C, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Casper de Lichtenberg, Johannes Messinger
The structural flexibility of the Mn4Ca cluster in photosystem II supports the exchange of the central O5 bridge.
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Gas-phase Förster resonance energy transfer in mass-selected ions with methylene or peptide linkers between two dyes: a concerted dance of charges

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01287D, Paper
Christina Kjær, Ying Zhao, Mark H. Stockett, Li Chen, Klavs Hansen, Steen Brøndsted Nielsen
Emission from gaseous rhodamine 640 is redshifted when the dye is tethered to rhodamine 575 due to internal Coulomb interaction.
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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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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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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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Published On ::

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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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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Raman spectrum and polarizability of liquid water from deep neural networks

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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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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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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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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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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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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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[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] 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] 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] 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] 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] 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

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

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


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[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

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

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


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

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

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


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[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] Palladium-Catalyzed Synthesis of <italic toggle="yes">N</italic>,<italic toggle="yes">N-</italic>Dimethylanilines via Buchwald–Hartwig Amination of (Hetero)aryl Triflates

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Published On :: Fri, 08 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00491


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