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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Phys. Chem. Chem. Phys., 2020, 22,9487-9493
DOI: 10.1039/D0CP00664E, Paper

Open Access

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

E. Gabriele Panarelli, Peter Gast, Edgar J. J. Groenen
Temperature-cycle EPR, a novel approach to follow a chemical reaction in the cavity of an EPR spectrometer.
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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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Phys. Chem. Chem. Phys., 2020, 22,9290-9300
DOI: 10.1039/C9CP06938K, Paper

Benjamin A. Link, Ammon J. Sindt, Linda S. Shimizu, Thanh D. Do
Ion-mobility spectrometry mass spectrometry successfully captures selective host–guest chemistry of m-xylene macrocycles; notably, a tetrahedral, dimeric Zn complex.
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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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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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Phys. Chem. Chem. Phys., 2020, 22,9759-9766
DOI: 10.1039/D0CP00389A, Paper

Chong Qiao, Y. R. Guo, Songyou Wang, Yu Jia, Cai-Zhuang Wang, Kai-Ming Ho
The disordered clusters in Ge₃Sb₂Te₆ change to ordered octahedrons by adjustment of the bond-angle relationship as the temperature decreases.
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Phys. Chem. Chem. Phys., 2020, 22,9775-9788
DOI: 10.1039/D0CP00801J, Paper

Open Access

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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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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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Phys. Chem. Chem. Phys., 2020, 22,9180-9194
DOI: 10.1039/D0CP00931H, Perspective

Jutta Toscano, H. J. Lewandowski, Brianna R. Heazlewood
State-to-state chemical reaction dynamics, with complete control over the reaction parameters, offers unparalleled insight into fundamental reactivity.
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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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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.
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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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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00503G, Paper

Yusuf Zuntu Abdullahi, Zeynep Demir Vatansever, Ethem Aktürk, Ümit Akıncı, Olcay Üzengi Aktürk
Exploring the magnetic properties of two-dimensional (2D) metal boride (MBene) sheets for spin-based electronics is gaining importance for developing electronic devices.
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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.
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Phys. Chem. Chem. Phys., 2020, 22,9388-9404
DOI: 10.1039/D0CP00807A, Paper

Mojtaba Alipour, Tahereh Izadkhast
Through a comprehensive survey, reliable double-hybrid models have been validated and proposed for spin-state energetics in transition metal complexes.
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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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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).
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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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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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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00985G, Paper

Meng Yan, Tao Li, Peiru Zheng, Rubin Wei, Yanyan Jiang, Hui Li
Wetting state transition regulated by surface roughness has increasing importance for its wide applications.
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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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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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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01321H, Paper

Luis Miguel Azofra, José Elguero, Ibon Alkorta
Dianion dimers trapped inside cyanostar macrocycles are supported by interanionic H-bonds, π–π stacking between confronted cyanostars, and an intricate network of multiple C(sp²)H⋯O H-bonds between the cyanostar and the anionic moieties.
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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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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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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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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.
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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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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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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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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01228A, Paper

Open Access

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

Ruth M. Lynden-Bell
The properties of pairs of doubly charged solute ions are studied as a function of their separation in the ionic liquid, dimethylimidazolium chloride ([dmim][Cl]).
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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.
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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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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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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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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00760A, Paper

Ben Wang, Min Gao, Kohei Uosaki, Tetsuya Taketsugu
A periodic implemented scheme of natural bond orbital (NBO) theory and normal mode analysis have been employed to investigate a chemical bond strength tendency for aryl isocyanide molecules with different...
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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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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01861A, Paper

Janika Hochstrasser, Artur Svidrytski, Alexandra Höltzel, Tatiana Priamushko, Freddy Kleitz, Wu Wang, Christian Kuebel, Ulrich Tallarek
Quantitative morphology–transport relationships are derived for ordered mesoporous silicas through direct numerical simulation of hindered diffusion in realistic geometrical models of the pore space obtained from physical reconstruction by electron...
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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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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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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00996B, Communication

Geun Wan Kim, Ji Won Ha
Oxygen plasma treatment is a common method for removing the surfactant capping material from gold nanoparticles, improving their functionalization and lowering their cytotoxicity for biological studies. This single-particle study investigates...
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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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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01574A, Paper

Changcheng Zhang, Zhipeng Sun, Yifeng Lin, Lixiu Guan, Junguang Tao
Large spin splitting induced by SOC in the Janus structure of SnPbO₂.
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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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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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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01797C, Paper

Tingting Zhong, Menghao Wu
Recently, the existence of room-temperature ferroelectricity has been experimentally confirmed in a number of two-dimensional (2D) materials. With switching barrier large enough against thermal fluctuation, ferroelectricity in even lower dimension...
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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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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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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...
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