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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Phys. Chem. Chem. Phys., 2020, 22,9637-9646
DOI: 10.1039/D0CP01060J, Paper

Katharina A. E. Meyer, Julia A. Davies, Andrew M. Ellis
A metastable dimer of formic acid has been prepared inside superfluid helium nanodroplets and examined using IR spectroscopy and quantum chemical calculations.
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Phys. Chem. Chem. Phys., 2020, 22,9561-9572
DOI: 10.1039/D0CP00249F, Paper

Meijuan Zhou, Michael Springborg
A detailed mechanism for the high site- and enantio-selectivity of C–H bond functionalization when using a chiral dirhodium catalyst is presented.
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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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Phys. Chem. Chem. Phys., 2020, 22,9272-9282
DOI: 10.1039/D0CP01049A, Paper

Open Access

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

Giancarlo Luongo, Felix Donat, Christoph R. Müller
Partial substitution of the A- or B-site of the perovskite SrFeO₃ with Ca or Co, respectively, alters the oxygen transfer properties of the material for chemical looping applications.
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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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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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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
Cu_Zn anti-site defects and oxygen interstitial defects in a quaternary compound, Cu_2.2Zn_0.8SnSe₄, are revealed by X-ray absorption fine structure spectroscopy.
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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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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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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, 22,9693-9702
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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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

  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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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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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/D0CP01283A, Paper

M. N. Guimarães, M. M. de Almeida, J. M. C. Marques, F. V. Prudente
Parallel tempering Monte Carlo calculations on the Li⁺Ar_n 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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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/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/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/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, 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, 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, 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/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/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, 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.
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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, 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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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/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/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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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/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...
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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...
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00817F, Paper

Jonathan Guerrero-Sanchez, Hugo Alejandro Borbon-Nuñez, Hugo Tiznado, Noboru Takeuchi
We report the adsorption of diethylzinc on hydroxyl functionalized carbon nanotubes. This study intends to understand, at the atomic level, the initial stages of ZnO formation by atomic layer deposition....
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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...
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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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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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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...
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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 Cu^II, Co^II, and Ni^II-containing chelate-based ionic liquids have been investigated.
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