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, 22,9308-9315
DOI: 10.1039/D0CP00335B, Paper

Open Access

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

Jeremias Sibold, Vera E. Tewaag, Thomas Vagedes, Ingo Mey, Claudia Steinem
A porous scaffold providing different adhesion energies alters the behaviour of coexisting phases in lipid membranes considerably.
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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, 22,9262-9271
DOI: 10.1039/D0CP00395F, Paper

Sofie S. T. Vandenbroucke, Elisabeth Levrau, Matthias M. Minjauw, Michiel Van Daele, Eduardo Solano, Rita Vos, Jolien Dendooven, Christophe Detavernier
By the powerful combination of in situ FTIR and in vacuo XPS, the surface species during ALD of TDMAT with different reactants could be identified.
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Phys. Chem. Chem. Phys., 2020, 22,9749-9758
DOI: 10.1039/D0CP00605J, Paper

Le Yu, Ruijun Li, Yong Hu
A switch between exchange bias and coercivity is achieved through cooling.
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Phys. Chem. Chem. Phys., 2020, 22,9330-9338
DOI: 10.1039/D0CP00473A, Paper

Dali Wang, Xiangdong Liu, Jianqiang Liu, Chen Song
Conformations of GPCR-bound arrestin depend on the phosphorylation patterns of the GPCR C-loop.
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Phys. Chem. Chem. Phys., 2020, 22,9424-9437
DOI: 10.1039/C9CP06895C, Paper

Gabor Samjeské, Takuma Kaneko, Takao Gunji, Kotaro Higashi, Tomoya Uruga, Mizuki Tada, Yasuhiro Iwasawa
Feed gas exchange (startup/shutdown) effects on Pt/C electrocatalysis and surface Pt-oxide behavior in PEFC were investigated by in situ real-time XAFS, synchronized with CV, and high-resolution STEM for the first time.
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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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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/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, 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, 22,9759-9766
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, 22,9656-9663
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, 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, 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/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, Advance Article
DOI: 10.1039/D0CP01084G, Paper

Kenta Mizuse, Naoya Sakamoto, Romu Fujimoto, Yasuhiro Ohshima
High-resolution molecular movies of direction-controlled rotational wave packets are reported, providing insights into the creation process and detailed dynamics of wave packets.
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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, 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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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.
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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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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, 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/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, 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/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/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, 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/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/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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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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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00941E, Paper

K. Jacob Blackshaw, Marcus Marracci, Robert T. Korb, Naa-Kwarley Quartey, Annalise K. Ajmani, David J. Hood, Christopher J Abelt, Belinda Ortega, Kate Luong, Andrew S. Petit, Nathanael M Kidwell
S-Nitrosothiols (RSNOs) are derived from the combination of sulfur and nitric oxide (NO) radicals in the Earth’s atmosphere and fragment to products following photolysis. Extensive theoretical studies have focused on...
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DOI: 10.1021/acs.joc.0c00688

DOI: 10.1021/acs.joc.0c00657

DOI: 10.1021/acs.joc.0c00487