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What does carbon tolerant really mean? Operando vibrational studies of carbon accumulation on novel solid oxide fuel cell anodes prepared by infiltration

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Phys. Chem. Chem. Phys., 2020, 22,9815-9823
DOI: 10.1039/D0CP00195C, Paper
Martha M. Welander, Daniel B. Drasbæk, Marie L. Traulsen, Bhaskar R. Sudireddy, Peter Holtappels, Robert A. Walker
In operando studies of carbon formation on novel niobium doped SrTiO3 based SOFC anodes.
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A multiporous carbon family with superior stability, tunable electronic structures and amazing hydrogen storage capability

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Phys. Chem. Chem. Phys., 2020, 22,9734-9739
DOI: 10.1039/D0CP00469C, Paper
Lianfang Xie, Zheng Wang, Xuechun Xu, Yingxiang Cai
The traditional view that natural allotropes are more stable than artificially synthesized structures is broken.
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Unveiling the atomic defects and electronic structure of Cu2.2Zn0.8SnSe4−xTex (x = 0 to 0.04) by X-ray absorption fine structure spectroscopy

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Phys. Chem. Chem. Phys., 2020, 22,9362-9367
DOI: 10.1039/D0CP01153C, Paper
Weifeng Huang, Yingcai Zhu, Yong Liu, Lijuan Liu, Changchun Yang, Wei Xu
CuZn anti-site defects and oxygen interstitial defects in a quaternary compound, Cu2.2Zn0.8SnSe4, are revealed by X-ray absorption fine structure spectroscopy.
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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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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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Computational insights into the strain effect on the electrocatalytic reduction of CO2 to CO on Pd surfaces

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Phys. Chem. Chem. Phys., 2020, 22,9600-9606
DOI: 10.1039/D0CP01042A, Paper
Hong Liu, Jian Liu, Bo Yang
Electroreduction of CO2 to CO was investigated using DFT and microkinetic modeling on strained Pd surfaces with adsorbate–adsorbate interactions included.
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Effects of non-halogenated solvent on the main properties of a solution-processed polymeric thin film for photovoltaic applications: a computational study

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Phys. Chem. Chem. Phys., 2020, 22,9693-9702
DOI: 10.1039/D0CP01303J, Paper
Karlisson Rodrigo de Almeida Sousa, Leandro Benatto, Luana Wouk, Lucimara Stolz Roman, Marlus Koehler
Our nano-scale simulations of polymeric films processed with different solvents reveal important details of morphological and electrical changes important for OPV applications.
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Monolayer Bi2Se3−xTex: novel two-dimensional semiconductors with excellent stability and high electron mobility

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Phys. Chem. Chem. Phys., 2020, 22,9685-9692
DOI: 10.1039/D0CP00729C, Paper
Yifan Liu, Yuanfeng Xu, Yanju Ji, Hao Zhang
The bandgaps for monolayers Bi2Se3, Bi2Se2Te and Bi2SeTe2 decrease under moderate strains ranging from −4% to 10%, and the predicted electron mobilities are high, reaching 2708 cm2 V−1 s−1 for Bi2SeTe2.
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The application of the MM/GBSA method in the binding pose prediction of FGFR inhibitors

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

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Phys. Chem. Chem. Phys., 2020, 22,9664-9676
DOI: 10.1039/D0CP01235A, Paper
Xiao Li, Jesús Valdiviezo, Susannah D. Banziger, Peng Zhang, Tong Ren, David N. Beratan, Igor V. Rubtsov
Electron transfer (ET) in donor–bridge–acceptor (DBA) compounds featuring alkyne bridges depends strongly on the torsion angle between the donor and acceptor.
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Transforming micelles into mixed micelles: a promising approach to tune the catalytic performance of imidazolium-based surface active ionic liquids toward degradation of rhodamine B

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/C9CP07040K, Paper
Fayaz Ahmed Butt, Parvaiz Ahmad Bhat, Sajad Ahmad Bhat, Nusrat Rashid, Mudasir Ahmad Rather, Sarwar Ahmad Pandit, Pravin P. Ingole, Ghulam Mohammad Rather, Mohsin Ahmad Bhat
Incorporating nonionic Brij56 into cationic DDMIMCl (SAIL) micelles significantly enhances catalytic performance of SAIL toward reductive degradation of rhodamine B, a potential carcinogenic dye extensively used in multiple industrial applications.
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A thermodynamic view on the microsolvation of ions by rare gas: application to Li+ with argon

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01283A, Paper
M. N. Guimarães, M. M. de Almeida, J. M. C. Marques, F. V. Prudente
Parallel tempering Monte Carlo calculations on the Li+Arn microsolvation clusters have shown that the two peaks appearing in the heat capacity curve as a function of temperature correspond to the melting of the second and first solvation shells.
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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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Functionalization of two-dimensional 1T'-ReS2 with surface ligands for use as a photocatalyst in the hydrogen evolution reaction: a first-principles calculation study

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Phys. Chem. Chem. Phys., 2020, 22,9415-9423
DOI: 10.1039/D0CP01016B, Paper
Jing Pan, Wannian Zhang, Xiaoyong Xu, Jingguo Hu
Surface functionalization with polar ligands to tune band edges of two-dimensional 1T'-ReS2 and enhance its photocatalytic activity for hydrogen production.
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Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01581D, Paper
Juliana Kelly D. Souza, Thiago M. Duarte, Iêda Maria Garcia dos Santos, Júlio Ricardo Sambrano, Ary da Silva Maia, Anderson dos Reis Albuquerque
DFT calculation applied to K4Nb6O17 allowed to identify and correlate its electronic and vibrational properties with [NbO6] intraoctahedral distortion.
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Identifying the role of excess electrons and holes for initiating the photocatalytic dissociation of methanol on a TiO2(110) surface

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00332H, Paper
Fengdu Yu, Ziyu Hu
As a prototype for the catalytic oxidation of organic contaminants, photocatalytic methanol dissociation on rutile TiO2(110) has drawn much attention, but its reaction mechanism remains elusive.
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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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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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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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Reply to the ‘Comment on “Pressure enhancement in carbon nanopores: a major confinement effect”’ by D. van Dijk, Phys. Chem. Chem. Phys., 2020, 22, DOI: 10.1039/C9CP02890K

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Phys. Chem. Chem. Phys., 2020, 22,9826-9830
DOI: 10.1039/C9CP04289J, Comment
Yun Long, Jeremy C. Palmer, Benoit Coasne, Kaihang Shi, Małgorzata Śliwińska-Bartkowiak, Keith E. Gubbins
By calculating the unique effective tangential pressure and discussing recent evidence from experiment and simulations, we show that the high pressure and strong compression in adsorbed layers for wetting systems on carbon are significant.
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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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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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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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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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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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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 mechanism and ligand effects of single atom rhodium supported on ZSM-5 for the selective oxidation of methane to methanol

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01284J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Rhys Bunting, Jillian M. Thompson, Peijun Hu
The mechanism for the partial oxidation of methane to methanol on single atom rhodium supported on ZSM-5 is investigated by DFT. The most favoured mechanism for methane activation is shown...
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UV-visible absorption spectrum of FAD and its reduced forms embedded in cryptochrome protein

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01714K, Paper
Open Access
Karno Schwinn, Nicolas Ferré, Miquel Huix-Rotllant
Cryptochromes are a type of flavoproteins proposed as candidates to explain magnetoreception of animals, plants and bacteria. The main hypothesis is that a biradical is formed upon blue-light absorption by...
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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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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] 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] 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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The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00471


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


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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] 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] 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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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] 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] 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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