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Faraday Discussions

Current research reports and chronological list of recent articles..




The international scientific journal Faraday Discussions offers discussion summaries and research papers, in physical chemistry, chemical physics and biophysical chemistry.

The publisher is the Royal Society of Chemistry, UK. The copyright and publishing rights of specialized products listed below are in this publishing house. This is also responsible for the content shown.

To search this web page for specific words type "Ctrl" + "F" on your keyboard (Command + "F" on a Mac). Then: type the word you are searching for in the window that pops up!

Additional research articles see Current Chemistry Research Articles. Magazines with similar content (physical chemistry and chemical physics):

 - Chemical Physics.

 - ChemPhysChem.

 - Doklady Physical Chemistry.

 - International Reviews in Physical Chemistry.

 - Journal of Chemical Physics.

 - Journal of Physical Chemistry A.

 - Journal of Physical Chemistry B.

 - Journal of Physical Chemistry C.

 - Journal of Physical Organic Chemistry.

 - Physical Chemistry Chemical Physics PCCP.

 - Russian Journal of Physical Chemistry A.

 - Russian Journal of Physical Chemistry B.



Faraday Discussions - Abstracts



Dissociation-Induced Depletion of High-Energy Reactant Molecules as a Mechanism for Pressure-Dependent Rate Constants for Bimolecular Reactions

Faraday Discuss., 2022, Accepted Manuscript
DOI: 10.1039/D2FD00054G, Paper
M. P. Burke, Qinghui Meng, Christopher Sabaitis
In 1922, Lindemann proposed the now-well-known mechanism for pressure-dependent rate constants for unimolecular reactions: reactant molecules with sufficiently high energies dissociate more quickly than collisions can reestablish the Boltzmann distribution...
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Datum: 20.05.2022


Spiers Memorial Lecture: Prospects for photoelectron spectroscopy

Faraday Discuss., 2022, Accepted Manuscript
DOI: 10.1039/D2FD00071G, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Wendy Flavell
An overview is presented of recent advances in photoelectron spectroscopy, focussing on advances in in situ and time-resolved measurements, and in extending the sampling depth of the technique. The future...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 20.05.2022


Mechanochemical synthesis of non-stoichiometric copper sulfide Cu1.8S applicable as photocatalyst and antibacterial agent and synthesis scalability verification

Faraday Discuss., 2022, Accepted Manuscript
DOI: 10.1039/D2FD00082B, Paper
Matej Baláž, Adrian Augustyniak, Batukhan Talykayev, Zhandos Shalabayev, Gairat Burashev, Erika Dutkova, Nina Daneu, Jaroslav Briančin, Ľudmila Balážová, Ľudmila Tkáčiková, Martin Stahorský, Marcela Achimovičová, Peter Baláž
An effort to prepare different non-stoichiometric CuxSy compounds starting from elemental precursors using mechanochemistry was made in this study. However, out of 7 stoichiometries tested, it was only possible to...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 18.05.2022


Reaction surfaces and interfaces of metal sulfides: cryo-XPS meets HAXPES and DFT

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D1FD00104C, Paper
Yuri Mikhlin, Vladimir Nasluzov, Yevgeny Tomashevich, Sergey Vorobyev, Alexander Romanchenko, Maxim Likhatski
Cryo-XPS study of fast-frozen particulate PbS and ZnS in aqueous solutions allows the minimizing of the distortions of the reaction interfaces.
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Datum: 12.05.2022


Electron scattering properties of biological macromolecules and their use for cryo-EM map sharpening

Faraday Discuss., 2022, Accepted Manuscript
DOI: 10.1039/D2FD00078D, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Alok Bharadwaj, Arjen Jakobi
Resolution-dependent loss of contrast in cryo-EM maps may obscure features at high resolution that are critical for map interpretation. Post-processing of cryo-EM maps can improve the interpretability by adjusting the...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 12.05.2022


Chemical and electronic structure of the heavily intermixed (Cd,Zn)S:Ga/CuSbS2 interface

Faraday Discuss., 2022, Accepted Manuscript
DOI: 10.1039/D2FD00056C, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Claudia Hartmann, Riley E. Brandt, Lauryn L Baranowski, Leonard Köhler, Evelyn Handick, Roberto Félix, Regan George Wilks, Andriy Zakutayev, Tonio Buonassisi, Marcus Bär
The interface formation and chemical and electronic structure of the (Cd,Zn)S:Ga/CuSbS2 thin-film solar cell heterojunction was studied using hard X-ray photoelectron spectroscopy (HAXPES) of the bare absorber and a buffer/absorber...
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Datum: 11.05.2022


Evolution of surface and sub-surface morphology and chemical state of exsolved Ni nanoparticles

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D1FD00123J, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Heath Kersell, Moritz L. Weber, Lorenz Falling, Qiyang Lu, Christoph Baeumer, Nozomi Shirato, Volker Rose, Christian Lenser, Felix Gunkel, Slavomír Nemšák
Dynamic surface and subsurface morphology and chemistry of socketed nanoparticles is monitored in situ for an important emerging class of nanoparticles.
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Datum: 11.05.2022


Characterization of buried interfaces using Ga Kα hard X-ray photoelectron spectroscopy (HAXPES)

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D2FD00021K, Paper
B. F. Spencer, S. A. Church, P. Thompson, D. J. H. Cant, S. Maniyarasu, A. Theodosiou, A. N. Jones, M. J. Kappers, D. J. Binks, R. A. Oliver, J. Higgins, A. G. Thomas, T. Thomson, A. G. Shard, W. R. Flavell
HAXPES enables the detection of buried interfaces with an increased photo electron sampling depth.
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Datum: 09.05.2022


Small molecule activation and synthetic analogues: general discussion

Faraday Discuss., 2022, 234,129-142
DOI: 10.1039/D2FD90012B, Discussion
Leigh Aldous, Peter Comba, Serena DeBeer, Abhishek Dey, Apparao Draksharapu, Carole Duboc, Shinobu Itoh, Kenneth Karlin, Subrata Kundu, Rocío López Domene, Jean-Didier Maréchal, Shyamalava Mazumdar, Rabindranath Mukherjee, David Parker, Anca Pordea, Lawrence Que, Sankar Prasad Rath, Peter Sadler, Chivukula Sastri, Siegfried Schindler, Volker Schünemann, Sayam Sen Gupta, Edward I. Solomon, T. Daniel P. Stack
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Datum: 09.05.2022


Selective hydrogenation of graphene on Ir(111): an X-ray standing wave study

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D1FD00122A, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Claus F. P. Kastorp, David A. Duncan, Anders L. Jørgensen, Martha Scheffler, John D. Thrower, Tien-Lin Lee, Liv Hornekær, Richard Balog
Graphene on Ir(111) was hydrogenated selectively in the HCP and FCC regions by controlling the substrate temperature during exposure. Hydrogenated carbon in these areas both form ordered clusters, but are found to contribute to different components.
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Datum: 06.05.2022


Electron transfer, spectroscopy and theory: general discussion

Faraday Discuss., 2022, 234,245-263
DOI: 10.1039/D2FD90013K, Discussion
Anjali Anilkumar, Philip Ash, Akhil R. Chakravarty, Peter Comba, Serena DeBeer, Abhishek Dey, Apparao Draksharapu, Debabrata Goswami, Shinobu Itoh, Kenneth Karlin, K. V. Lakshmi, Shyamalava Mazumdar, Dimitrios Pantazis, David Parker, Lawrence Que, Gopalan Rajaraman, Sankar Prasad Rath, Chivukula Sastri, Sayam Sen Gupta, Edward I. Solomon
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Datum: 05.05.2022


Introductory lecture: general discussion

Faraday Discuss., 2022, 234,31-33
DOI: 10.1039/D2FD90011D, Discussion
Abhishek Dey, Debabrata Goswami, Kenneth Karlin, Edward I. Solomon, T. Daniel P. Stack
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Datum: 05.05.2022


Identifying chemical and physical changes in wide-gap semiconductors using real-time and near ambient-pressure XPS

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D1FD00119A, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Simon Astley, Di Hu, Kerry Hazeldine, Johnathan Ash, Rachel E. Cross, Simon Cooil, Martin W. Allen, James Evans, Kelvin James, Federica Venturini, David C. Grinter, Pilar Ferrer, Rosa Arrigo, Georg Held, Gruffudd T. Williams, D. Andrew Evans
The temperature-dependence of photoemission from a gold alloy, n-type β-Ga2O3 and p-type diamond reveals reversible and irreversible changes in energy, due to changes in surface chemistry, band-bending, thermal expansion and a surface photovoltage.
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Datum: 05.05.2022


Natural and artificial enzymes and medicinal aspects: general discussion

Faraday Discuss., 2022, 234,367-387
DOI: 10.1039/D2FD90014A, Discussion
Philip Ash, Akhil R. Chakravarty, Peter Comba, Abhishek Dey, Debabrata Goswami, Christof Martin Jäger, Kenneth Karlin, Subrata Kundu, Salvatore La Gatta, Rocío López Domene, Jean-Didier Maréchal, Shyamalava Mazumdar, Govindasamy Mugesh, Dimitrios Pantazis, Anca Pordea, Peter J. Sadler, Volker Schünemann, Sayam Sen Gupta, Osami Shoji, Edward I. Solomon, Paul Walton, Juliusz A. Wolny
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Datum: 05.05.2022


Time-dependent photoemission from droplets: influence of size and charge on the photophysics near the surface

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D1FD00108F, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
Loren Ban, Hanchao Tang, Bruce L. Yoder, Ruth Signorell
Time-resolved photoemission spectroscopy is used to study the photophysics of droplets containing dioctyl phthalate. Long-lived excited states survive longer at lower phthalate concentrations, and in larger or electrically charged droplets.
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Datum: 04.05.2022


Concluding remarks: discussion on natural and artificial enzymes including synthetic models

Faraday Discuss., 2022, 234,388-404
DOI: 10.1039/D2FD00073C, Paper
Kenneth D. Karlin, Pradip K. Hota, Bohee Kim
This paper overviews the final remarks lecture delivered (by K. D. K.) at the end of this bioinorganic chemistry Faraday Discussion, held online for a worldwide audience from January 31 – February 3, 2022.
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Datum: 04.05.2022


In situ surface analysis of palladium–platinum alloys in methane oxidation conditions

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D1FD00113B, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Alexander I. Large, Roger A. Bennett, Tugce Eralp-Erden, Georg Held
Pd and Pd–Pt alloys are studied with NAP-XPS under methane oxidation conditions. Pd–Pt catalysts showed greater resistance to oxidation under reaction conditions, with this coupled to surface restructuring and Pt migration away from the surface.
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Datum: 29.04.2022


Rapid thermal annealing process for Se thin-film solar cells

Faraday Discuss., 2022, Accepted Manuscript
DOI: 10.1039/D2FD00070A, Paper
Liuchong Fu, Jiajia Zheng, Xuke Yang, Yuming He, Chao Chen, Kanghua Li, Jiang Tang
Recently, selenium (Se) has regained interest as possible wide-bandgap photovoltaic material for silicon-based tandem applications. However, the easy sublimation of Se below the melting point (220 °C) brings challenges for...
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Datum: 27.04.2022


Rotational energy transfer kinetics of optically centrifuged CO molecules investigated through transient IR spectroscopy and master equation simulations

Faraday Discuss., 2022, Accepted Manuscript
DOI: 10.1039/D2FD00068G, Paper
Matthew R. Laskowski, Tara J Michael, Hannah Marie Ogden, M H Alexander, Amy S Mullin
A combined experimental and theoretical study of quantum state-resolved rotational energy transfer kinetics of optically centrifuged CO molecules is presented. In the experiments, inverted rotational distributions of CO in rotational...
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Datum: 26.04.2022


Progress in understanding crystallisation: a personal perspective

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D2FD00077F, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
Sarah L. Price
A personal impression of the progress that has been made towards appreciating the complexity of crystallisation over the past forty years, to put this Faraday Discussion in context.
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Datum: 26.04.2022


Spiers Memorial Lecture: Assembly-based pathways of crystallization

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D2FD00061J, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
James J. De Yoreo, Elias Nakouzi, Biao Jin, Jaehun Chun, Christopher J. Mundy
We review recent investigations into crystal growth by particle attachment, with an emphasis on oriented attachment.
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Datum: 24.03.2022


Predicting core electron binding energies in elements of the first transition series using the Δ-self-consistent-field method

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D1FD00103E, Paper
J. Matthias Kahk, Johannes Lischner
We have used the ΔSCF method for calculating TM 2p3/2 core electron binding energies in compounds of first row transition metals. After correcting for element dependent systematic errors, the MAE of the calculated binding energies is just 0.20 eV.
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Datum: 09.03.2022


Photo-induced lattice distortion in 2H-MoTe2 probed by time-resolved core level photoemission

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D1FD00105A, Paper
R. Costantini, F. Cilento, F. Salvador, A. Morgante, G. Giorgi, M. Palummo, M. Dell’Angela
The optical excitation of a 2H-MoTe2 crystal leads to a lattice deformation in the out-of-plane direction which has a lifetime of about 600 ps. The atomic displacement results in a transient binding energy shift of the Te 4d core level.
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Datum: 03.03.2022


Surface photovoltage dynamics at passivated silicon surfaces: influence of substrate doping and surface termination

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D1FD00107H, Paper
Debora Pierucci, Mathieu G. Silly, Heloise Tissot, Philippe Hollander, Fausto Sirotti, Francois Rochet
We have monitored the temporal evolution of the band bending at controlled silicon surfaces after a fs laser pump excitation.
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Datum: 28.02.2022


Electrocatalytic alcohol oxidation by a molecular iron complex

Faraday Discuss., 2022, 234,42-57
DOI: 10.1039/D1FD00074H, Paper
Himangshu Kuiry, Debasree Das, Soumadip Das, Soham Chakraborty, Bittu Chandra, Sayam Sen Gupta
An efficient electrochemical method for the selective oxidation of alcohols to their corresponding aldehydes/ketones using a biomimetic iron complex, [(bTAML)FeIII–OH2], as the redox mediator in an undivided electrochemical cell with inexpensive carbon and nickel electrodes using water as an oxygen source is reported.
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 17.02.2022


Resonant X-ray photoelectron spectroscopy: identification of atomic contributions to valence states

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D1FD00117E, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
J. M. Seymour, E. Gousseva, R. A. Bennett, A. I. Large, G. Held, D. Hein, G. Wartner, W. Quevedo, R. Seidel, C. Kolbeck, C. J. Clarke, R. M. Fogarty, R. A. Bourne, R. G. Palgrave, P. A. Hunt, K. R. J. Lovelock
We demonstrate the validity of using valence resonant X-ray photoelectron spectroscopy to identify atomic contributions for both solutes and solvents.
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Datum: 16.02.2022


Density functional theory investigation of Ru(II) and Os(II) asymmetric transfer hydrogenation catalysts

Faraday Discuss., 2022, 234,264-283
DOI: 10.1039/D1FD00075F, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Elizabeth M. Bolitho, James P. C. Coverdale, Juliusz A. Wolny, Volker Schünemann, Peter J. Sadler
Density functional theory calculations reveal subtle differences between the mechanism of asymmetric transfer hydrogenation of a ketone by half-sandwich Ru(II) and Os(II) arene catalysts with 5 chiral centres with formate as the hydride source.
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Datum: 14.02.2022


Phenolate-bonded bis(μ-oxido)-bis-copper(III) intermediates: hydroxylation and dehalogenation reactivities

Faraday Discuss., 2022, 234,86-108
DOI: 10.1039/D1FD00071C, Paper
Peng Kang, Bo-Lin Lin, Tao A. G. Large, Jasper Ainsworth, Erik C. Wasinger, T. Daniel P. Stack
A Cu(III) intermediate, ADBPD, effects novel dehalogenation–hydroxylations of exogenous phenolates; it is best formulated as containing 2 phenolates/Cu2O2 core.
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Datum: 14.02.2022


Binding of the substrate analog methanol in the oxygen-evolving complex of photosystem II in the D1-N87A genetic variant of cyanobacteria

Faraday Discuss., 2022, 234,195-213
DOI: 10.1039/D1FD00094B, Paper
Vidmantas Kalendra, Krystle M. Reiss, Gourab Banerjee, Ipsita Ghosh, Amgalanbaatar Baldansuren, Victor S. Batista, Gary W. Brudvig, K. V. Lakshmi
Two-dimensional 13C HYSCORE spectroscopy, in conjunction with QM/MM and DFT, indicates that methanol binds to the Mn4Ca-oxo cluster in the S2 state of D1-N87A photosystem II from Synechocystis sp. PCC 6803.
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Datum: 11.02.2022


The rise of electrochemical NAPXPS operated in the soft X-ray regime exemplified by the oxygen evolution reaction on IrOx electrocatalysts

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D1FD00114K, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Juan Jesús Velasco Vélez, Denis Bernsmeier, Travis E. Jones, Patrick Zeller, Emilia Carbonio, Cheng-Hao Chuang, Lorenz J. Falling, Verena Streibel, Rik V. Mom, Adnan Hammud, Michael Hävecker, Rosa Arrigo, Eugen Stotz, Thomas Lunkenbein, Axel Knop-Gericke, Ralph Krähnert, Robert Schlögl
Different operando approaches based in PES were used and compared under OER conditions on IrOx. ResPES indicates that single coordinated oxygen atoms (μ1-O) are the active species yielding the formation of peroxo (μ1-OO) and finally O2 as product.
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Datum: 08.02.2022


Aligning time-resolved kinetics (TAP) and surface spectroscopy (AP-XPS) for a more comprehensive understanding of ALD-derived 2D and 3D model catalysts

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D1FD00120E, Paper
Evgeniy A. Redekop, Hilde Poelman, Matthias Filez, Ranjith K. Ramachandran, Jolien Dendooven, Christophe Detavernier, Guy B. Marin, Unni Olsbye, Vladimir V. Galvita
We propose a strategy for time-resolved measurements that can provide quantitatively reconciled spectroscopic (AP-XPS) and kinetic (TAP) information about catalytic reactions on tailored 2D and 3D model materials prepared via Atomic layer deposition (ALD).
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Datum: 07.02.2022


Dynamics over a Cu–graphite electrode during the gas-phase CO2 reduction investigated by APXPS

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D1FD00121C, Paper
Rosa Arrigo, Raoul Blume, Alexander Ian Large, Juan Jesus Velasco-Vélez, Michael Hävecker, Axel Knop-Gericke, Georg Held
We use ambient pressure X-ray photoelectron and absorption spectroscopies coupled with on-line gas detection to investigate in situ performance and interface chemistry of an electrodeposited Cu on a carbon support under conditions of CO2 reduction.
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Datum: 07.02.2022


Photoelectron spectra of water and simple aqueous solutions at extreme conditions

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D2FD00003B, Paper
Zifan Ye, Cunzhi Zhang, Giulia Galli
We present calculations of the photoelectron spectra of water and a simple solution of NaCl under pressure at conditions relevant to the Earth’s interior (11 GPa and 1000 K).
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Datum: 27.01.2022


Gently does it!: in situ preparation of alkali metal–solid electrolyte interfaces for photoelectron spectroscopy

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D1FD00118C, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Joshua S. Gibson, Sudarshan Narayanan, Jack E. N. Swallow, Pardeep Kumar-Thakur, Mauro Pasta, Tien-Lin Lee, Robert S. Weatherup
In situ deposition is critical to studying interfacial reactions between alkali-metals and solid electrolytes. The species formed on Li6PS5Cl are found to vary with deposition method, with impingement of more energetic atoms causes physical damage.
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Datum: 26.01.2022


Simulating intergrowth formation in zeolite crystals: impact on habit and functionality

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D1FD00097G, Paper
Mollie Trueman, Duncan Akporiaye, Michael W. Anderson
A kinetic Monte Carlo approach for modelling crystal growth, allowing simulation of crystal habit and surface fine structure in materials containing high levels of stacking faults.
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Datum: 22.01.2022


Understanding methanol dissociative adsorption and oxidation on amorphous oxide films

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D1FD00109D, Paper
Sri Krishna Murthy Padavala, Kateryna Artyushkova, Shannon W. Boettcher, Slavomír Nemšák, Kelsey A. Stoerzinger
Methanol oxidation on amorphous aluminum-transition metal oxides: active sites, intermediates, and support effects via photoelectron spectroscopy and mass spectrometry.
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Datum: 21.01.2022


New directions in the analysis of buried interfaces for device technology by hard X-ray photoemission

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D1FD00110H, Paper
O. Renault, P.-M. Deleuze, J. Courtin, T. R. Bure, N. Gauthier, E. Nolot, C. Robert-Goumet, N. Pauly, E. Martinez, K. Artyushkova
In this review, the status of hard X-ray photoelectron spectroscopy (HAXPES) implemented with chromium Kα excitation (5.414 keV) and applied to technological research in nanoelectronics is presented.
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Datum: 21.01.2022


Oxygen relocation during HfO2 ALD on InAs

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D1FD00116G, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Giulio D’Acunto, Esko Kokkonen, Payam Shayesteh, Virginia Boix, Foqia Rehman, Zohreh Mosahebfard, Erik Lind, Joachim Schnadt, Rainer Timm
In situ and time-resolved APXPS reveals the initial ALD process beyond the standard ligand exchange model, resulting in native oxide-free InAs/HfO2 interfaces for high-speed MOSFET.
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Datum: 20.01.2022


Spiers Memorial Lecture: activating metal sites for biological electron transfer

Faraday Discuss., 2022, 234,9-30
DOI: 10.1039/D2FD00001F, Paper
Edward I. Solomon, Anex Jose
The unique spectroscopic features of metalloenzymes reflect novel geometric and electronic structures imposed by the protein activating the metal sites for efficient biological function.
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Datum: 17.01.2022


Localized X-ray photoelectron impedance spectroscopy (LoXPIS) for capturing charge dynamics of an ionic liquid electrolyte within an energy storage device

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D1FD00102G, Paper
Mustafa Başaran, Erdinc Oz, Said Ergoktas, Coskun Kocabas, Burak Ulgut, Askin Kocabas, Sefik Suzer
XPS data recorded under AC modulation together with simulations allows extraction of impedance-type information.
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Datum: 12.01.2022


Corrosion inhibition in acidic environments: key interfacial insights with photoelectron spectroscopy

Faraday Discuss., 2022, Advance Article
DOI: 10.1039/D1FD00106J, Paper
Kiran Kousar, Michael Dowhyj, Monika S. Walczak, Thomas Ljungdahl, Alexander Wetzel, Hans Oskarsson, Alex S. Walton, Paolo Restuccia, Nicholas M. Harrison, Robert Lindsay
XPS spectra demonstrate that the chemistry of well-inhibited carbon steel interfaces, formed through sorption of organic surface-actives, is acid dependent.
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Datum: 06.01.2022


Enzymatic X-ray absorption spectroelectrochemistry

Faraday Discuss., 2022, 234,214-231
DOI: 10.1039/D1FD00079A, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Karolina Cząstka, Alaa A. Oughli, Olaf Rüdiger, Serena DeBeer
X-ray absorption spectroelectrochemistry has the potential to provide insight into enzyme mechanisms. However, protein loading on the electrode surface must be optimized and controls in place to differentiate electrochemically driven changes from beam induced damage.
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Datum: 13.12.2021


A GPx-mimetic copper vanadate nanozyme mediates the release of nitric oxide from S-nitrosothiols

Faraday Discuss., 2022, 234,284-303
DOI: 10.1039/D1FD00067E, Paper
Sourav Ghosh, Punarbasu Roy, Sanjay Prasad, Govindasamy Mugesh
In this paper, we discuss for the first time that copper vanadate (CuV2O6) can not only release NO from S-nitrosothiols but can also control ROS levels by functionally mimicking the antioxidant enzyme glutathione peroxidase at physiological pH..
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Datum: 09.12.2021


A bio-inspired heterodinuclear hydrogenase CoFe complex

Faraday Discuss., 2022, 234,34-41
DOI: 10.1039/D1FD00085C, Paper
Lili Sun, Suzanne M. Adam, Walaa Mokdad, Rolf David, Anne Milet, Vincent Artero, Carole Duboc
The performance for H2 production of a bio-inspired CoFe complex was evaluated and compared to its two efficient FeFe and NiFe analogs. Unexpectedly, it did not show any electrocatalytic activity for H2 production.
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Datum: 06.12.2021


Successes and challenges in multiscale modelling of artificial metalloenzymes: the case study of POP-Rh2 cyclopropanase

Faraday Discuss., 2022, 234,349-366
DOI: 10.1039/D1FD00069A, Paper
José-Emilio Sánchez-Aparicio, Giuseppe Sciortino, Eric Mates-Torres, Agustí Lledós, Jean-Didier Maréchal
We here demonstrate the interest of incorporating substrate diffusion tools in multiscale modelling of artificial metalloenzymes.
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Datum: 19.11.2021


Intermediate-spin iron(IV)-oxido species with record reactivity

Faraday Discuss., 2022, 234,232-244
DOI: 10.1039/D1FD00073J, Paper
Peter Comba, George Nunn, Frederik Scherz, Paul H. Walton
The iron(IV)-oxido-chlorido complex shown has an S = 1 ground state and is the most reactive nonheme iron oxidant. It is shown that the reactivity relates to the energy of the dx2y2 orbital and therefore to the ligand field strength of the co-ligand.
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Datum: 08.11.2021


Can you break the oxo-wall? A multiconfigurational perspective

Faraday Discuss., 2022, 234,175-194
DOI: 10.1039/D1FD00072A, Paper
Asmita Sen, Gopalan Rajaraman
Ab initio CASSCF/NEVPT2 calculations were utilised to offer a multiconfigurational perspective on the high-valent metal–oxo species that exist beyond the oxo-wall.
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Datum: 08.11.2021


O2 reduction by iron porphyrins with electron withdrawing groups: to scale or not to scale

Faraday Discuss., 2022, 234,143-158
DOI: 10.1039/D1FD00076D, Paper
Sk Amanullah, Paramita Saha, Abhishek Dey
Iron porphyrins are synthesized by systematically introducing electron withdrawing groups (EWGs) on pyrroles to evaluate the relationship between rate (k) and overpotential (η).
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Datum: 05.11.2021


Explorations of the nonheme high-valent iron-oxo landscape: crystal structure of a synthetic complex with an [FeIV2(μ-O)2] diamond core relevant to the chemistry of sMMOH

Faraday Discuss., 2022, 234,109-128
DOI: 10.1039/D1FD00066G, Paper
Gregory T. Rohde, Genqiang Xue, Lawrence Que
A synthetic mimic for the putative FeIV2O2 diamond core of sMMOH-Q.
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Datum: 05.11.2021


Comparative analysis of lanthanide excited state quenching by electronic energy and electron transfer processes

Faraday Discuss., 2022, 234,159-174
DOI: 10.1039/D1FD00059D, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
David Parker, Jack D. Fradgley, Martina Delbianco, Matthieu Starck, James W. Walton, Jurriaan M. Zwier
Mechanistic pathways in sensitised lanthanide luminescence.
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Datum: 05.11.2021


Mapping the protonation states of the histidine brace in an AA10 lytic polysaccharide monooxygenase using CW-EPR spectroscopy and DFT calculations

Faraday Discuss., 2022, 234,336-348
DOI: 10.1039/D1FD00068C, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
Peter J. Lindley, Alison Parkin, Gideon J. Davies, Paul H. Walton
Using a combination of CW-EPR X-band spectroscopy and DFT calculations, we show that the active site of a chitin-active AA10 lytic polysaccharide monooxygenase can exist in three different protonation states, representing the ionisation of the coordinating groups.
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Datum: 04.11.2021


Computationally driven design of an artificial metalloenzyme using supramolecular anchoring strategies of iridium complexes to alcohol dehydrogenase

Faraday Discuss., 2022, 234,315-335
DOI: 10.1039/D1FD00070E, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
Floriane L. Martins, Anca Pordea, Christof M. Jäger
A new artificial metalloenzyme for the transfer hydrogenation reaction of cyclic imines following a supramolecular anchoring strategy of the Ir-based metal catalyst to a natural alcohol hydrogenase supported by computational modelling from the start.
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Datum: 29.10.2021


Exploring hitherto uninvestigated reactions of the fatty acid peroxygenase CYP152A1: catalase reaction and Compound I formation

Faraday Discuss., 2022, 234,304-314
DOI: 10.1039/D1FD00065A, Paper
Hiroki Onoda, Shota Tanaka, Yoshihito Watanabe, Osami Shoji
We have found that CYP152A1 possesses catalase activity, which competes with the hydroxylation of long-chain fatty acids, the oxidation of non-native substrates, and haem degradation.
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Datum: 27.10.2021


Oxidative dehalogenation of halophenols by high-valent nonheme iron(IV)-oxo intermediates

Faraday Discuss., 2022, 234,58-69
DOI: 10.1039/D1FD00064K, Paper
Umesh Kumar Bagha, Jagnyesh Kumar Satpathy, Gourab Mukherjee, Prasenjit Barman, Devesh Kumar, Sam P. de Visser, Chivukula V. Sastri
A detailed kinetics and mechanistic study on the reactivity of nonheme iron(iv)-oxo complexes for the dehalogenation reactions with halophenols reveals that the reaction proceeds via initial H-atom abstraction. The product distribution indicates that more than one reaction pathway is plausible.
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Datum: 22.10.2021


Syntheses and investigation of metal complexes with macrocyclic polythioether ligands

Faraday Discuss., 2022, 234,70-85
DOI: 10.1039/D1FD00062D, Paper
Thomas Rotärmel, Jonathan Becker, Siegfried Schindler
Copper(I) complexes with macrocyclic thioether ligands reacted with ozone to form labile “dioxygen adduct” complexes.
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Datum: 16.10.2021


 


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Last update: 28.03.2018.






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