PCCP. Physical Chemistry Chemical Physics - An International Journal
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
Inhaltsverzeichnis
- 17120
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Inside front cover| 2016
- 17140
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Neutron scattering in catalysis and energy materialsSilverwood, Ian P. / Parker, Stewart F. / Catlow, C. Richard A. et al. | 2016
- 17190
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Observation of single-file diffusion in a MOFJobic, H. et al. | 2016
- 1721
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The application of inelastic neutron scattering to investigate the interaction of methyl propanoate with silicaElectronic supplementary information (ESI) available. CCDC 1453909. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6cp01276kMcFarlane, Andrew R et al. | 2016
- 17202
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Heads or tails: how do chemically substituted fullerenes melt?Armstrong, Jeff / Mukhopadhyay, Sanghamitra / Bresme, Fernando et al. | 2016
- 1732
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The photoluminescence mechanism of ultra-small gold clustersElectronic supplementary information (ESI) available: Computational details, figures, tables and Cartesian coordinates. See DOI: 10.1039/c6cp02770aWu, Liangliang et al. | 2016
- 1733
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Identifying short surface ligands on metal phosphide quantum dotsElectronic supplementary information (ESI) available: Further experimental details and characterization data. See DOI: 10.1039/c6cp03564gBaquero, Edwin A et al. | 2016
- 1736
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Highly-oriented molecular arrangements and enhanced magnetic interactions in thin films of CoTTDPz using PTCDA templatesElectronic supplementary information (ESI) available: Details of chemical synthesis, XRD data, molecular orbitals and simulated spectrum via theoretical calculations, magnetic field dependent magnetization curves. See DOI: 10.1039/c6cp01932cEguchi, Keitaro et al. | 2016
- 17380
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Atomic elucidation of the cyclodextrin effects on DDT solubility and biodegradationRen, Baiping / Zhang, Mingzhen / Gao, Huipeng et al. | 2016
- 1744
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Enhanced photoelectrochemical performance of quantum dot-sensitized TiO2 nanotube arrays with Al2O3 overcoating by atomic layer depositionElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01299jZeng, Min et al. | 2016
- 1744
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Coexistence of resistance switching and negative differential resistance in the α-Fe2O3 nanorod filmElectronic supplementary information (ESI) available: Fig. S1: I-V tests sweeping from +2 V to −2 V and then back to +2 V at various CC levels, Fig. S2: I-V tests sweeping between ±2 V, ±3 V, ±4 V, ±5 V and ±6 V at various CC levels, Fig. S3: Box plots of the distribution of "Set" voltages and NDR peak voltages at various CC levels, Fig. S4: current-time curves of the HRS and the LRS read at +0.5 V at different CC levels, Fig. S5: FESEM images of top and side (inset plot) morphologies of the comparative α-Fe2O3 nanofilm, Fig. S6 XRD patterns of the α-Fe2O3 nanorod film and the comparative α-Fe2O3 nanofilm, and Fig. S7: I-V tests of the comparative α-Fe2O3 nanofilm sweeping from +Vmax to −Vmax and then back to +Vmax at various CC levels. See DOI: 10.1039/c6cp02192aCai, Yunyu et al. | 2016
- 1747
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Examining the structural evolution of bicarbonate-water clusters: insights from photoelectron spectroscopy, basin-hopping structural search, and comparison with available IR spectral studiesElectronic supplementary information (ESI) available: Optimized structures and bond parameters of HCO3−(H2O)2 at different levels of theory (Table S1); top 12 occupied molecular orbital energies of HCO3−(H2O)n, n = 0-13 (Table S2); low-lying isomers and relative energies of HCO3−(H2O)n, n = 3-13 (Fig. S1-S11); the stick density of states (DOS) spectra of the low-lying isomers of HCO3−(H2O)1-6 (Fig. S12) and HCO3−(H2O)7-12 (Fig. S13); simulated NIPE spectra of HCO3−(H2O)n, n = 1-12 (Fig. S14-S16); simulated IR spectra and comparison with the experiments in the frequency range of 600-1800 cm−1 (Fig. S17-S21); simulated IR spectra in the OH stretching range (2600-3800 cm−1) (Fig. S22-S24); the most probable structures of HCO3−(H2O)n proposed in this work (Fig. S25); molecular orbitals of the minimum energy isomers (Fig. S26-S30); symbols and labels of each atom in HCO3−(H2O)10 (Fig. S31); top five low-lying isomers of HCO3−(H2O)n (n = 9-13) in the 'ball' display format. See DOI: 10.1039/c6cp01542eWen, Hui et al. | 2016
- 1756
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Revealing microheterogeneities and second order phase transitions in aqueous mixtures of 1-propoxypropan-2-ol at 298 KElectronic supplementary information (ESI) available: Table S1 shows the surface tension data, Table S2 shows the solvatochromic parameters, Table S3 shows the relative abundance of peaks in ESI-MS spectra, Fig. S1 and S2 show the dependence of surface properties on composition, and Fig. S3-S12 show electrospray ionization spectra at ten different compositions. See DOI: 10.1039/c6cp02408dLampreia, Isabel M. S et al. | 2016
- 1766
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Insight into both coverage and surface structure dependent CO adsorption and activation on different Ni surfaces from DFT and atomistic thermodynamicsElectronic supplementary information (ESI) available: The thermodynamic correction expressions ΔEads (correction), ΔEa (correction), and ΔEdis (correction) have been given in Part 1. The stepwise CO adsorption energies at different coverage levels with and without dispersion correction have been presented in Table S1. The test results about the effect of vacuum thickness, supercell size and slab layers on CO adsorption energy over different Ni surface models have been presented in Table S2. The detailed presentations about the most stable adsorption configurations of CO, C and O atoms on Ni(111), (100) and (110) surfaces, and the initial and optimized structures, the total energies of adsorbed CO molecules at different coverage, as well as the structures of initial states, transition states and final states involved in the dissociations of CO molecules at different coverage on Ni surfaces have been presented in Fig. S1-S7. It is also noted that only the initial and optimized structures at the short-bridge site at different coverage levels on the Ni(110) surface are listed, since all CO molecules migrate from the other sites to the short-bridge site after geometry optimization. See DOI: 10.1039/c6cp01689hHao, Xiaobin et al. | 2016
- 17660
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Manipulating the charge state of Au clusters on rutile TiO2(110) single crystal surfaces through molecular reactions probed by infrared spectroscopyCao, Yunjun / Hu, Shujun / Yu, Min et al. | 2016
- 17740
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Transport properties and electroresistance of a manganite based heterostructure: role of the manganite–manganite interfaceGadani, Keval / Dhruv, Davit / Joshi, Zalak et al. | 2016
- 17750
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A relativistic periodic DFT study on interaction of superheavy elements 112 (Cn) and 114 (Fl) and their homologs Hg and Pb, respectively, with a quartz surfacePershina, V. et al. | 2016
- 17760
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Back cover| 2016
- 17119
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Front cover| 2016
- 17121
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Contents list| 2016
- 17141
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Dynamics of H2 adsorbed in porous materials as revealed by computational analysis of inelastic neutron scattering spectraPham, Tony / Forrest, Katherine A. / Space, Brian et al. | 2016
- 17159
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Ammonia mobility in chabazite: insight into the diffusion component of the NH3-SCR processO'Malley, Alexander J. / Hitchcock, Iain / Sarwar, Misbah et al. | 2016
- 17169
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Dissolved chloride markedly changes the nanostructure of the protic ionic liquids propylammonium and ethanolammonium nitrateMurphy, Thoma / Callear, Samantha K. / Warr, Gregory G. et al. | 2016
- 17183
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Crystallographic origin of cycle decay of the high-voltage LiNi0.5Mn1.5O4 spinel lithium-ion battery electrodePang, Wei Kong / Lu, Cheng-Zhang / Liu, Chia-Erh et al. | 2016
- 17196
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Characterisation of the surface of freshly prepared precious metal catalystsParker, Stewart F. / Adroja, Devashibhai / Jiménez-Ruiz, Mónica et al. | 2016
- 17210
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The application of inelastic neutron scattering to investigate the interaction of methyl propanoate with silicaMcFarlane, Andrew R. / Geller, Hannah / Silverwood, Ian P. et al. | 2016
- 17217
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Water distribution in a sorption enhanced methanation reactor by time resolved neutron imagingBorgschulte, A. / Delmelle, R. / Duarte, R. B. et al. | 2016
- 17224
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Bulk nanostructure of the prototypical ‘good’ and ‘poor’ solvate ionic liquids [Li(G4)][TFSI] and [Li(G4)][NO3]Murphy, Thoma / Callear, Sam K. / Yepuri, Nageshwar et al. | 2016
- 17224
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Bulk nanostructure of the prototypical 'good' and 'poor' solvate ionic liquids [Li(G4)][TFSI] and [Li(G4)][NO3]Electronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00176aMurphy, Thomas et al. | 2016
- 17237
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Determination of toluene hydrogenation kinetics with neutron diffractionFalkowska, Marta / Chansai, Sarayute / Manyar, Haresh G. et al. | 2016
- 17244
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An INS study of entrapped organic cations within the micropores of zeolite RTHLemishko, Tetiana / Simancas, Jorge / Hernández-Rodríguez, Manuel et al. | 2016
- 17253
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Different routes to methanol: inelastic neutron scattering spectroscopy of adsorbates on supported copper catalystsKandemir, Timur / Friedrich, Matthia / Parker, Stewart F. et al. | 2016
- 17259
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An investigation of the effect of carbon support on ruthenium/carbon catalysts for lactic acid and butanone hydrogenationJones, Daniel R. / Iqbal, Sarwat / Kondrat, Simon A. et al. | 2016
- 17265
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The adsorbed state of a thiol on palladium nanoparticlesRogers, Scott M. / Dimitratos, Nikolao / Jones, Wilm et al. | 2016
- 17272
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Looking inside the pores of a MCM-41 based Mo heterogeneous styrene oxidation catalyst: an inelastic neutron scattering studyFernandes, Cristina I. / Rudić, Svemir / Vaz, Pedro D. et al. | 2016
- 17281
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Hydrogen adsorption on two catalysts for the ortho- to parahydrogen conversion: Cr-doped silica and ferric oxide gelHartl, Monika / Gillis, Robert Chad / Daemen, Luke et al. | 2016
- 17294
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Methanol diffusion in zeolite HY: a combined quasielastic neutron scattering and molecular dynamics simulation studyO'Malley, Alexander J. / García Sakai, Victoria / Silverwood, Ian P. et al. | 2016
- 17303
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Spectroscopic investigation into the design of solid–acid catalysts for the low temperature dehydration of ethanolPotter, Matthew E. / Aswegen, Sivan V. / Gibson, Emma K. et al. | 2016
- 17311
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An in-depth understanding of the bimetallic effects and coked carbon species on an active bimetallic Ni(Co)/Al2O3 dry reforming catalystLiao, Xin / Gerdts, Rihard / Parker, Stewart F. et al. | 2016
- 17320
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The photoluminescence mechanism of ultra-small gold clustersWu, Liangliang / Fang, Weihai / Chen, Xuebo et al. | 2016
- 17326
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Revealing electronic structure changes in Chevrel phase cathodes upon Mg insertion using X-ray absorption spectroscopyWan, Liwen F. / Wright, Joshua / Perdue, Brian R. et al. | 2016
- 17330
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Identifying short surface ligands on metal phosphide quantum dotsBaquero, Edwin A. / Ojo, Wilfried-Solo / Coppel, Yannick et al. | 2016
- 17335
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Characterisation of the thermodynamics, structure and dynamics of a water-like model in 2- and 3-dimensionsTorres-Carbajal, Alexi / Castañeda-Priego, Ramón et al. | 2016
- 17341
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Mirror symmetry breaking by mixing of equimolar amounts of two gyroid phase-forming achiral moleculesKutsumizu, Shoichi / Miisako, Suguru / Miwa, Yohei et al. | 2016
- 17345
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Understanding structural stability of monoclinic LiMnO2 and NaMnO2 upon de-intercalationTian, Meng / Gao, Yurui / Wang, Zhaoxiang et al. | 2016
- 17351
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Is the chemistry of lawrencium peculiar?Xu, Wen-Hua / Pyykkö, Pekka et al. | 2016
- 17351
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Is the chemistry of lawrencium peculiar?Electronic supplementary information (ESI) available. See DOI: 10.1039/c6cp02706gXu, Wen-Hua et al. | 2016
- 17356
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Fabrication of bilayer tetrathiafulvalene integrated surface covalent organic frameworksDong, Wei-Long / Li, Shu-Ying / Yue, Jie-Yu et al. | 2016
- 17360
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Highly-oriented molecular arrangements and enhanced magnetic interactions in thin films of CoTTDPz using PTCDA templatesEguchi, Keitaro / Nanjo, Chihiro / Awaga, Kunio et al. | 2016
- 17366
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Dynamic mechanoelectrochemistry of polypyrrole membranes via shear-force trackingNorthcutt, Robert G. / Heinemann, Christian / Sundaresan, Vishnu Baba et al. | 2016
- 17366
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Dynamic mechanoelectrochemistry of polypyrrole membranes via shear-force trackingElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03071hNorthcutt, Robert G et al. | 2016
- 17373
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High thermoelectric performance of the distorted bismuth(110) layerCheng, L. / Liu, H. J. / Zhang, J. et al. | 2016
- 17389
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Roles of adsorption sites in electron transfer from CdS quantum dots to molecular catalyst cobaloxime studied by time-resolved spectroscopyYe, Yun / Xu, Yuxing / Huang, Lei et al. | 2016
- 17398
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Positional recurrence maps, a powerful tool to de-correlate static and dynamical disorder in distribution maps from molecular dynamics simulations: the case of Nd2NiO4+dPiovano, A. / Perrichon, A. / Boehm, M. et al. | 2016
- 17404
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Enhanced photoelectrochemical performance of quantum dot-sensitized TiO2 nanotube arrays with Al2O3 overcoating by atomic layer depositionZeng, Min / Peng, Xiange / Liao, Jianjun et al. | 2016
- 17414
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The catalytic effect of water, water dimers and water trimers on H2S + 3O2 formation by the HO2 + HS reaction under tropospheric conditionsZhang, Tianlei / Yang, Chen / Feng, Xukai et al. | 2016
- 17428
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Molecular dynamics investigations of regioselectivity of anionic/aromatic substrates by a family of enzymes: a case study of diclofenac binding in CYP2C isoformsCui, Ying-Lu / Xu, Fang / Wu, Rongling et al. | 2016
- 17440
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Coexistence of resistance switching and negative differential resistance in the α-Fe2O3 nanorod filmCai, Yunyu / Yuan, Qinglin / Ye, Yixing et al. | 2016
- 17440
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Coexistence of resistance switching and negative differential resistance in the a-Fe2O3 nanorod filmCai, Y. / Yuan, Q. / Ye, Y. et al. | 2016
- 17446
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Effect of monoglycerides and fatty acids on a ceramide bilayerAkinshina, Anna / Das, Chinmay / Noro, Massimo G. et al. | 2016
- 17461
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Cooling rate dependence of solidification for liquid aluminium: a large-scale molecular dynamics simulation studyHou, Z. Y. / Dong, K. J. / Tian, Z. A. et al. | 2016
- 17470
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Examining the structural evolution of bicarbonate–water clusters: insights from photoelectron spectroscopy, basin-hopping structural search, and comparison with available IR spectral studiesWen, Hui / Hou, Gao-Lei / Liu, Yi-Rong et al. | 2016
- 17483
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How transmembrane peptides insert and orientate in biomembranes: a combined experimental and simulation studyYue, Tongtao / Sun, Mingbin / Zhang, Shuai et al. | 2016
- 17495
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Chemical reactivity of C–F bonds attached to graphene with diamines depending on their nature and locationLi, Baoyin / He, Taijun / Wang, Zaoming et al. | 2016
- 17506
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Revealing microheterogeneities and second order phase transitions in aqueous mixtures of 1-propoxypropan-2-ol at 298 KLampreia, Isabel M. S. / Santos, Ângela F. S. / Borges, Carlos M. et al. | 2016
- 17517
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Double-hole codoped huge-gap semiconductor ZrO2 for visible-light photocatalysisWang, Jiajun / Huang, Jing / Meng, Jie et al. | 2016
- 17525
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Non-covalent adsorption of amino acid analogues on noble-metal nanoparticles: influence of edges and verticesElectronic supplementary information (ESI) available: Structural details of the bare NMNPs; locations of the different sites on the NP surface; detailed site adsorption energies of water, methane and benzene; adsorbate-surface distances for optimised geometries; plots correlating adsorption energies on Pt147; minimum energy configurations of water, methane and benzene at the different sites on Au147; isosurface plots of bonding orbitals of methanamine adsorbed on Au147; averaged interfacial water density for Au147 in liquid water from molecular dynamics simulations; comparison of NP facet vs. infinite planar surfaces for adsorbates adsorbed on Au and Pt; comparison of adsorption energies with different cutoffs. See DOI: 10.1039/c6cp02323aHughes, Zak E et al. | 2016
- 17525
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Non-covalent adsorption of amino acid analogues on noble-metal nanoparticles: influence of edges and verticesHughes, Zak E. / Walsh, Tiffany R. et al. | 2016
- 17534
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BNg3F3: the first three noble gas atoms inserted into mono-centric neutral compounds – a theoretical studyChen, Wei / Chen, Guang-Hui / Wu, Di et al. | 2016
- 17546
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The lowest-energy charge-transfer state and its role in charge separation in organic photovoltaicsNan, Guangjun / Zhang, Xu / Lu, Gang et al. | 2016
- 17557
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Theoretical study on mechanism of the photochemical ligand substitution of fac-[ReI(bpy)(CO)3(PR3)]+ complexSaita, Kenichiro / Harabuchi, Yu / Taketsugu, Tetsuya et al. | 2016
- 17557
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Theoretical study on mechanism of the photochemical ligand substitution of fac-[ReI(bpy)(CO)3(PR3)]+ complexElectronic supplementary information (ESI) available: The data on molecular geometries. See DOI: 10.1039/c6cp02314bSaita, Kenichiro et al. | 2016
- 17565
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Realizing ferromagnetic ordering in SnO2 and ZnO nanostructures with Fe, Co, Ce ionsVerma, Kuldeep Chand / Kotnala, R. K. et al. | 2016
- 17575
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Characteristic infrared intensities of carbonyl stretching vibrationsRichter, Wagner E. / Silva, Arnaldo F. / Vidal, Luciano N. et al. | 2016
- 17575
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Characteristic infrared intensities of carbonyl stretching vibrationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01035kRichter, Wagner E et al. | 2016
- 17586
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Adding a new dimension to the chemistry of phosphorus and arsenicYang, Li-Ming / Ganz, Eric et al. | 2016
- 17592
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Shock wave and modeling study of the reaction CF4 (+M) ⇔ CF3 + F (+M)Knight, Gary / Sölter, Lar / Tellbach, Elsa et al. | 2016
- 17597
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Rich magneto-absorption spectra of AAB-stacked trilayer grapheneDo, Thi-Nga / Shih, Po-Hsin / Chang, Cheng-Peng et al. | 2016
- 17606
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Insight into both coverage and surface structure dependent CO adsorption and activation on different Ni surfaces from DFT and atomistic thermodynamicsHao, Xiaobin / Wang, Baojun / Wang, Qiang et al. | 2016
- 17619
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Electronic structure of the boron fullerene B14 and its silicon derivatives B13Si+, B13Si− and B12Si2: a rationalization using a cylinder modelVan Duong, Long / Nguyen, Minh Tho et al. | 2016
- 17627
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Hot spot formation and chemical reaction initiation in shocked HMX crystals with nanovoids: a large-scale reactive molecular dynamics studyElectronic supplementary information (ESI) available: The bond order cutoff values for various atom pairs used to identify molecular fragments are summarized in Table S1. The EOS for β-HMX under hydrostatic compression at T = 300 K is shown in Fig. S1. The relationship between shock velocity (Us) and particle velocity (Up) for perfect single crystal HMX is presented in Fig. S2. The illustrations of shock wave propagation and void collapse under an impact velocity of 1 km s−1 for R = 2, 3, and 5 nm are plotted in Fig. S3S5, respectively. The time evolution of the maximum temperature for the perfect crystal under an impact velocity of 1 km s1 is shown in Fig. S6. The illustrations of shock wave propagation and void collapse for the case of R = 4 nm and Up = 0.5 km s−1 are shown in Fig. S7. The averaged atom velocities as a function of time for the atoms in the bins, as indicated in the parentheses of Table 1, for the crystals containing a 4 nm radius void under the impact velocities of 2 and 3 km s1 are presented in Fig. S8 and S9, respectively. The simple illustrations of representative void shape during void collapse for Up = 1, 2, and 3 km s−1 are shown in Fig. S10. The spatial distributions of H2O and N2 at various times for the crystals containing a 4 nm radius void under the impact velocities of 2 and 3 km s−1 are plotted in Fig. S11 and S12, respectively. See DOI: 10.1039/c6cp02015aZhou, Tingting et al. | 2016
- 17627
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Hot spot formation and chemical reaction initiation in shocked HMX crystals with nanovoids: a large-scale reactive molecular dynamics studyZhou, Tingting / Lou, Jianfeng / Zhang, Yangeng et al. | 2016
- 17646
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Mechanism of X-ray excited optical luminescence (XEOL) in europium doped BaAl2O4 phosphorRezende, Marcos V. dos S. / Montes, Paulo J. R. / Andrade, Adriano B. et al. | 2016
- 17655
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Intersystem crossing rates of single perylene molecules in ortho-dichlorobenzeneVerhart, Nico R. / Navarro, Pedro / Faez, Sanli et al. | 2016
- 17666
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Flexibility of short DNA helices under mechanical stretchingZoli, Marco et al. | 2016
- 17678
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Rovibrational energy levels of the F−(H2O) and F−(D2O) complexesSarka, Jáno / Lauvergnat, David / Brites, Vincent et al. | 2016
- 17691
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Photodynamics of potent antioxidants: ferulic and caffeic acidsHorbury, Michael D. / Baker, Lewis A. / Quan, Wen-Dong et al. | 2016
- 17691
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Photodynamics of potent antioxidants: ferulic and caffeic acidsElectronic supplementary information (ESI) available: UV/visible absorption spectra, global fitting error analysis, residuals and decay associated spectra, power dependence measurement and experimental results on ferulic and caffeic acid at additional pH levels. See DOI: 10.1039/c6cp01595fHorbury, Michael D et al. | 2016
- 17698
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Impact of the water dimer on the atmospheric reactivity of carbonyl oxidesAnglada, Josep M. / Solé, Albert et al. | 2016
- 17713
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Natural abundance 14N and 15N solid-state NMR of pharmaceuticals and their polymorphsVeinberg, Stanislav L. / Johnston, Karen E. / Jaroszewicz, Michael J. et al. | 2016
- 17731
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From dioxin to dioxin congeners: understanding the differences in hydrophobic aggregation in water and absorption into lipid membranes by means of atomistic simulationsCasalegno, Mosé / Raos, Guido / Sello, Guido et al. | 2016
- 17757
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Correction: Theory of diffusion-influenced reactions in complex geometriesGalanti, Marta / Fanelli, Duccio / Traytak, Sergey D. et al. | 2016
- 17759
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Inside back cover| 2016
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Looking inside the pores of a MCM-41 based Mo heterogeneous styrene oxidation catalyst: an inelastic neutron scattering studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01243dFernandes, Cristina I et al. | 2016
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Effect of monoglycerides and fatty acids on a ceramide bilayerElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01238hAkinshina, Anna et al. | 2016
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Understanding structural stability of monoclinic LiMnO2 and NaMnO2 upon de-intercalationElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp02019dTian, Meng et al. | 2016
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Spectroscopic investigation into the design of solid-acid catalysts for the low temperature dehydration of ethanolElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01209dPotter, Matthew E et al. | 2016