Phys. Chem. Chem. Phys., 2020, 22,9808-9814
DOI: 10.1039/D0CP01233E, Paper

Daniil Naberezhnyi, Petr Dementyev
Molecular transport in ultrathin membranes changes upon surface functionalization.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
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

Phys. Chem. Chem. Phys., 2020, 22,9723-9733
DOI: 10.1039/D0CP00206B, Paper

Tridip Das, Jason D. Nicholas, Yue Qi
The oxygen conductivity map for LSF illustrates the impact of aliovalent doping, crystal structure, and oxygen vacancy interactions on conductivity.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
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

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00429D, Paper

Mengjian Wu, Zhaoxia Wu, Shangwu Ding, Zhong Chen, Xiaohong Cui
Different submicellar solubilization mechanisms of two systems, Triton X-100/tetradecane and sodium dodecyl sulfate (SDS)/butyl methacrylate, are revealed on the molecular scale by ¹H NMR spectroscopy and 2D diffusion ordered spectroscopy (DOSY).
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

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.
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

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

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.
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

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.
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

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.
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

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.
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

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

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

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.
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

Phys. Chem. Chem. Phys., 2020, 22,9824-9825
DOI: 10.1039/C9CP02890K, Comment

David van Dijk
A standard thermodynamic interpretation unambiguously explains the observed properties of fluids confined in pores, while a “pressure enhancement” effect emerges only from calculations in which particular choices are selected from an arbitrary set.
The content of this RSS Feed (c) The Royal Society of Chemistry

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

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.
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

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.
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

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]).
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

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00850H, Paper

Ying Li, Man Yu, Kai Cai, Meiyan Wang, Jing Lv, Russell F. Howe, Shouying Huang, Xinbin Ma
Template-induced Al distribution offers a strategy to improve the efficiency of DME carbonylation on H-MOR zeolite, which is a key step of ethanol production from syngas.
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

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

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

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

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

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01263G, Paper

Yali Zhang, Patricia Taboada-Serrano
A model to predict the equilibrium conditions of gas-hydrates in porous media that incorporates sediment properties.
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

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

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

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

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

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

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

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

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

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

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01714K, Paper

Open Access

  This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

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

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

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01607A, Paper

Open Access

  This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

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

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00247J, Paper

Open Access

  This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

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

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

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 (S_N2) 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

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

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

DOI: 10.1021/acs.joc.0c00688

DOI: 10.1021/acs.joc.0c00870

DOI: 10.1021/acs.joc.0c00074

DOI: 10.1021/acs.joc.0c00176

DOI: 10.1021/acs.joc.0c00685

DOI: 10.1021/acs.joc.9b02773

DOI: 10.1021/acs.joc.9b03023

DOI: 10.1021/acs.joc.0c00290