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Haoran
Ma
,
J. Pedro F.
Nunes
,
Ambar
Banerjee
,
Martin
Centurion
,
Kareem
Hegazy
,
Renkai
Li
,
Yusong
Liu
,
Xiaozhe
Shen
,
Xijie
Wang
,
Stephen
Weathersby
,
Philippe
Wernet
,
Thomas J. A.
Wolf
,
Michael
Odelius
,
Jie
Yang
Open Access
Abstract: The structural dynamics of metal carbonyls are central to processes ranging from catalysis to organometallic synthesis. Here we investigate the photodissociation of a prototypical transition metal carbonyl, Fe(CO)5, using mega-electron-volt ultrafast electron diffraction. By separately tracking structural evolution along the axial and equatorial directions, we provide an atomistic, angle-resolved view of the nuclear motions preceding CO dissociation and infer key features of the excited-state potential energy surface from the experimental observations. We further show that vibrational coupling before reaching the conical intersection facilitates the loss of a random carbonyl ligand via the Berry pseudorotation mechanism.
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Jun 2026
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I09-Surface and Interface Structural Analysis
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Galo J.
Paez Fajardo
,
Daniela E.
Dogaru
,
Hrishit
Banerjee
,
Muhammad
Ans
,
Matthew J. W.
Ogley
,
Veronika
Majherova
,
Gerard
Bree
,
Innes
Mcclelland
,
Shohei
Hayashida
,
Pascal
Puphal
,
Masahiko
Isobe
,
Bernhard
Keimer
,
Pardeep K.
Thakur
,
Tien-Lin
Lee
,
Dave C.
Grinter
,
Pilar
Ferrer
,
Serena A.
Cussen
,
Matthias
Hepting
,
Louis F. J.
Piper
Diamond Proposal Number(s):
[33459, 35075, 36917, 30201]
Open Access
Abstract: Describing lithium-based battery positive electrodes based on different transition metal or oxygen-redox regimes can cause confusion in understanding metal–ligand hybridization, oxygen dimerization and degradation processes. Therefore, it is urgent to investigate the electronic structure of these materials and identify the role each cation and anion has in charge compensation at the subnanoscale. Here, using X-ray resonance photoemission spectroscopy, single-impurity Anderson models, spectral simulations and theoretical calculations, we examine redox mechanisms in positive electrodes during lithium-based battery operation. This approach reconciles the redox description of two positive electrode active materials—LiMn0.6Fe0.4PO4 and LiNiO2—in terms of varying degrees of charge transfer using the Zaanen–Sawatzky–Allen framework. In LiMn0.6Fe0.4PO4, the lack of strong hybridization indicates that the capacity results from the depopulation of metal 3d states, that is, conventional metal redox. However, in cells with LiNiO2-based positive electrodes, negative charge transfer dominates, and redox occurs through the formation and elimination of ligand-hole states. These results clarify the role of oxygen in Ni-rich systems and provide a framework to explain how the charge/discharge capacities are linked to oxygen-dominated states in highly covalent systems, without the need to consider oxygen dimerization.
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Jun 2026
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I21-Resonant Inelastic X-ray Scattering (RIXS)
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Xin
Zhang
,
Qiyun
Wang
,
Qi
Zhang
,
Haoyin
Zhong
,
Chao
Wu
,
Baorui
Jia
,
Junchen
Yu
,
Ke-Jin
Zhou
,
Yuanjie
Li
,
Yong-Wei
Zhang
,
Zhi Gen
Yu
,
Shibo
Xi
,
Xiaopeng
Wang
,
Junmin
Xue
Diamond Proposal Number(s):
[35048]
Open Access
Abstract: Introducing oxygen redox chemistry into cobalt oxyhydroxide effectively enhances catalytic activity by enabling direct O-O coupling, thereby bypassing the rate-limiting *OOH step in the conventional adsorbate evolution mechanism. However, the key challenge is to preserve the accessibility of non-bonding oxygen states while maintaining cobalt-oxygen covalency. Here we show that light irradiation triggers ligand-to-metal charge transfer in sulfur-treated cobalt oxyhydroxide (S-CoOOH), generating non-bonding oxygen states. These states then couple with adjacent ones to form direct O-O bonds. Through this way, the sulfur-treated sample performs enhanced OER activity under light, achieving an overpotential of 194 ± 3 mV at 10 mA cm−2, which is 41 mV lower than in the dark. Further analysis reveals that light-induced oxygen redox activity is confined to the edge of catalyst. This activity originates from electron transitions from (M-O) to non-overlapping regions of Co 3 d and 4p orbitals, driven by high-spin Co3+ at the edge. This work highlights the critical role of light in inducing non-bonding oxygen states in transition metal-based catalysts and guides the development of oxygen-redox electrocatalysts.
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Jun 2026
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I12-JEEP: Joint Engineering, Environmental and Processing
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Barbara
Bonechi
,
Fabio
Arzilli
,
Margherita
Polacci
,
Alessandro
Fabbrizio
,
Giuseppe
La Spina
,
Eleni
Michailidou
,
Elisa
Biagioli
,
Richard A.
Brooker
,
Jean-Louis
Hazemann
,
Robert C.
Atwood
,
Danilo
Di Genova
,
Sumith
Abeykoon
,
David A.
Neave
,
Renat R.
Almeev
,
Mike
Burton
Diamond Proposal Number(s):
[31529]
Open Access
Abstract: Crystallisation kinetics play a fundamental role in controlling conduit dynamics and eruptive style. The degree of superheating is critical in controlling crystallisation kinetics; however, its effect is still debated and has an unclear impact on eruption dynamics. Here, we investigate how superheating influences clinopyroxene nucleation in tephritic magmas from the 2021 Tajogaite eruption (La Palma, Spain) through both in situ and ex situ view experiments. Our findings show that superheating delays nucleation by dissolving pre-existing nuclei, thereby inhibiting crystallisation upon return to subliquidus conditions. Using a numerical model, we investigate how different nucleation delays resulting from different degrees of superheating affect magma ascent dynamics. Depending on the initial thermodynamic conditions and on the pre-eruptive history of magma, an increased nucleation delay can significantly reduce crystal content during ascent, lowering magma viscosity and affecting eruptive style. These findings highlight the critical role of pre-eruptive thermal histories in controlling eruptive style, and provide constraints for refining experimental protocols and numerical models, with direct implications for improving volcanic hazard assessment and eruption forecasting.
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Jun 2026
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DIAD-Dual Imaging and Diffraction Beamline
I13-2-Diamond Manchester Imaging
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Sarah
Davidson
,
Davide
Simone
,
Kathrin
Jansen
,
Max
Cowan
,
Caio
Machado
,
Ian
Reekie
,
Ananya
Bhalla
,
Rowie
Borst
,
Cesar
Prada Medina
,
Joshua
Bull
,
Zhi Yi
Wong
,
Sarah
Hill
,
Micon
Garvilles
,
Sam
Pledger
,
Patricia Reis
Nisa
,
Nora Rebecca
Schwingen
,
Dylan
Windell
,
Moustafa
Attar
,
Catherine
Disney
,
Andrew J.
Bodey
,
Alissa
Parmenter
,
Helen
Byrne
,
Sharif
Ahmed
,
Shashidhara
Marathe
,
Peter
Lee
,
Chris
Mahony
,
Adam P.
Croft
,
Stephen
Sansom
,
Mark C.
Coles
,
Christopher D.
Buckley
Diamond Proposal Number(s):
[30542, 34348]
Open Access
Abstract: The cellular basis for site-specific inflammation remains unclear. In human fingers, proximal interphalangeal (PIP) joints are preferentially affected by inflammatory arthritis, whereas distal interphalangeal joints are spared, providing a model to investigate the predilection of inflammation to distinct sites. Here we combine single-cell RNA sequencing, imaging and X-ray tomography to examine cellular composition, spatial organization and structure of finger joints during fetal development. PIP joints had a larger synovial volume and were enriched for PI16+ ‘universal’ fibroblasts. These cells were located in perivascular regions and at developing tendon–ligament interfaces. PI16+ fibroblasts exhibited both a shared inflammatory and cell-type-specific response to cytokine stimulation, suggesting that the combination of their spatial location and transcriptional responses promote inflammation. We suggest that differences in the stoichiometry of mesenchymal cells established in utero, including the key role of PI16+ fibroblasts, is a general principle that drives inflammation susceptibility across tissues.
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Jun 2026
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Krios IV-Titan Krios IV at Diamond
|
Diamond Proposal Number(s):
[25452, 32707]
Open Access
Abstract: Antimicrobial resistance is driving the search for new antibiotics and a greater understanding of their mechanism of action. Doxycycline is amongst the most-prescribed antimicrobials. It demonstrates a particularly low minimum inhibitory concentration against the zoonotic pathogen Coxiella burnetii. Doxycycline canonically targets the bacterial ribosome by blocking tRNA binding at the decoding centre (A site) of the small subunit. Using cryo-electron microscopy, we analysed doxycycline binding to C. burnetii and Escherichia coli ribosomes. Both structures reveal doxycycline binding at the exit tunnel in the large subunit. In C. burnetii three doxycycline molecules stack to block the tunnel. In E. coli one doxycycline molecule triggers a major change in the conformation of the ribosome. This rearrangement of the peptidyl transferase centre blocks tRNA binding and nascent chain accommodation, abolishing interactions that are fundamental to ribosome function. We identify a distinct ribosomal protein in the C. burnetii large subunit and characterise an additional member of the prokaryotic ribosome hibernation-promoting factor family. These insights into ribosome function and antibiotic action may aid the development of new ribosome inhibitor antibiotics.
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Jun 2026
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I03-Macromolecular Crystallography
I04-Macromolecular Crystallography
I24-Microfocus Macromolecular Crystallography
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Julian M.
Ludäscher
,
Emma
Scaletti Hutchinson
,
Guillem
Vila-Julià
,
Ann-Sofie
Jemth
,
Saher
Shahid
,
Elisee
Wiita
,
Israel
Cabeza De Vaca
,
Szymon
Pach
,
Lukas
Gajdos
,
Swati
Aggarwal
,
Ellen
Walse
,
Oliver
Mortusewicz
,
Thomas
Helleday
,
Jens
Carlsson
,
Pal
Stenmark
Diamond Proposal Number(s):
[29948]
Open Access
Abstract: Human single-strand-selective monofunctional uracil DNA glycosylase 1 (hSMUG1) removes uracil, 5-hydroxymethyluracil (5hmU) and 5-fluorouracil (5FU) from DNA, thereby initiating the base excision repair (BER) process. hSMUG1 is important for maintaining genomic integrity and plays a significant role in cancer biology. Here, we present the structures of hSMUG1, including complexes with products (uracil and 5FU) and an enzyme-product complex of hSMUG1 with double-stranded DNA (dsDNA). Analysis of our hSMUG1-dsDNA complex reveals how uracil is flipped out of the dsDNA for excision and identifies key residues that we confirm to be critical for both DNA binding and enzymatic activity. Furthermore, our hSMUG1 substrate complexes, molecular dynamics simulations and neutron diffraction data suggest a mechanism by which the substrate uracil rotates following base excision. The structural and functional information presented here will be highly useful for the future development of inhibitors and/or activators targeting hSMUG1.
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Jun 2026
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I05-ARPES
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Junhyeok
Jeong
,
Yamato
Enomoto
,
Yoshimitsu
Kohama
,
Tomotaka
Nakayama
,
Kotaro
Ando
,
Kifu
Kurokawa
,
Soonsang
Huh
,
Zhuo
Yang
,
Toshihiro
Nomura
,
Matthew D.
Watson
,
Timur K.
Kim
,
Cephise
Cacho
,
Chun
Lin
,
Makoto
Hashimoto
,
Donghui
Lu
,
Shiro
Sakai
,
Takami
Tohyama
,
Kazuyasu
Tokiwa
,
Takeshi
Kondo
Diamond Proposal Number(s):
[36822, 30646, 28930, 25416]
Open Access
Abstract: Fermi arcs observed in underdoped cuprates have sparked debate over whether they represent segments of a large Fermi surface or small Fermi pockets. This ambiguity has long hindered their classification as either the conventional Bardeen-Cooper-Schrieffer (BCS) regime or the strongly coupled Bose-Einstein condensation (BEC) crossover limit. Here, using angle-resolved photoemission spectroscopy and quantum oscillations, we demonstrate the coexistence of a small Fermi pocket and a large superconducting gap in the clean inner CuO2 layers of the four-layer cuprate Ba2Ca3Cu4O8(F,O)2. This coexistence constitutes a hallmark of the BCS-BEC crossover and has remained elusive for decades. Despite the presence of antiferromagnetic (AF) order, the superconducting gap in the small pocket is remarkably large, yielding a gap-to-Fermi energy ratio (Δpocket/εF ~ 0.6) and a critical-to-Fermi temperature ratio (Tc/TF ~ 0.13) that reach the theoretical upper bound for two-dimensional superconductivity. Unexpectedly, this BCS-BEC crossover emerges not as the carrier density decreases but as it increases, abruptly within a narrow doping range of less than 1%. These results provide a long-sought microscopic foundation for the d-wave pairing mechanism in doped AF-Mott insulators.
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Jun 2026
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Krios III-Titan Krios III at Diamond
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Ho Fong
Leong
,
Giovanni
Consoli
,
Geoffry A.
Davis
,
Ben
Hancox-Lachman
,
Kenta
Renard
,
Fiazall
Tufail
,
Lauren E.
Lee
,
Lucas
Gautier
,
James W.
Murray
,
Andrea
Fantuzzi
,
A. William
Rutherford
Diamond Proposal Number(s):
[33230]
Open Access
Abstract: Far-red light photoacclimation enables some cyanobacteria to survive in white-light-depleted environments by extending the red limit of photosynthesis. In far-red Photosystem II, paralogous subunits replace their canonical counterparts, allowing the incorporation of some chlorophyll f molecules and one chlorophyll d that are red-shifted and spectrally distinct from the chlorophyll a manifold, and from each other. Here, we present a comparative study of far-red Photosystem II from Chroococcidiopsis thermalis PCC 7203 and Calothrix sp. NIES-3974. In C. thermalis, the cryo-electron microscopy structure reveals the far-red-exclusive subunit, PsbH2’, which forms part of a chlorophyll f binding site. We also assign four chlorophyll f sites using sequence comparisons and electrostatic potential analyses. In Calothrix, psbH2’ is absent, and the same analyses show that only two of these chlorophyll f sites are present. Comparative phylogenetic, structural, and spectroscopic analyses allow the assignment of specific wavelengths to all the red-shifted chlorophylls. This provides the framework needed to model excitation energy transfer in far-red Photosystem II, and to understand the conserved features that allow survival under far-red light.
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Jun 2026
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I15-1-X-ray Pair Distribution Function (XPDF)
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Pascal
Kolodzeiski
,
Benjamin M.
Gallant
,
Lennard
Richter
,
Mario Antonio T.
Ongkiko
,
Carlo
Franke
,
Aleksander
Kostka
,
Wen-Long
Xue
,
Chinmoy
Das
,
Jan-Benedikt
Weiss
,
Elena
Kolodzeiski
,
Thomas
Kress
,
Gregor
Kieslich
,
Tong
Li
,
Andrew J.
Morris
,
Dominik
Kubicki
,
Sebastian
Henke
Diamond Proposal Number(s):
[31642]
Open Access
Abstract: Modifying glass compositions is key to creating silicate-based glasses for technologies including optical fibres, catalytic supports, protective coatings and separation membranes. Here we extend this concept to metal–organic framework (MOF) glasses by modifying the MOF glass former ZIF-62 with Li(bim) and Na(bim) as compatible glass modifiers (benzimidazolate, bim−). Melt-quenching of physical mixtures with increasing Na(bim) content yields modified MOF glasses that exhibit a systematic decrease in the glass transition temperature (Tg), accompanied by increased liquid fragility, configurational heat capacity at Tg and density: paralleling silicate glass chemistry through partial network depolymerization. Structural and spectroscopic analysis, coupled with density-functional theory calculations, confirm that Na(bim) is incorporated homogeneously into the MOF glass framework rather than the pores and reveal the presence of undercoordinated sodium ion environments. Finally, extraction of the modifier by water treatment increases glass porosity, akin to established borosilicate glass processes. This work introduces a transferable approach for tailoring the structure and properties of MOF glasses.
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May 2026
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