I19-Small Molecule Single Crystal Diffraction
|
Diamond Proposal Number(s):
[30280]
Open Access
Abstract: Crystalline solvates, including hydrates, hold untapped potential in pharmaceutical development, yet their exploitation remains minimal due to the difficult and laborious task of unequivocally establishing their physical stabilities. We introduce Controlled Solvent-Activity Liquid-Assisted Grinding (CSA-LAG), a mechanochemical protocol that offers solvate phase boundary elucidation by varying the activity of a chosen solvent in defined binary/ternary mixtures and analysing the equilibrated resulting solid form. Using small API amounts, CSA-LAG reaches equilibrium within minutes and yields critical solvent activities that delimit neat, hydrated, solvated and competing-solvate domains. The method uses mixtures of known thermodynamic activities, requires far less material and time than traditional slurries and affords high reproducibility. Applied to four pharmaceutical compounds, CSA-LAG reproduces slurry boundaries and quantifies activity thresholds for single, stepwise and competitive solvations. Defining these boundaries enables rational form selection and process design either by avoiding or targeting solvates, whilst turning a month-scale empirical screening into a rapid, thermodynamically guided workflow.
|
Jan 2026
|
|
I05-ARPES
|
Songyuan
Geng
,
Xin
Wang
,
Risi
Guo
,
Chen
Qiu
,
Fangjie
Chen
,
Qun
Wang
,
Kangjie
Li
,
Peipei
Hao
,
Hanpu
Liang
,
Yang
Huang
,
Yunbo
Wu
,
Shengtao
Cui
,
Zhe
Sun
,
Timur K.
Kim
,
Cephise
Cacho
,
Daniel S.
Dessau
,
Benjamin T.
Zhou
,
Haoxiang
Li
Diamond Proposal Number(s):
[38254]
Open Access
Abstract: Flat electronic bands, where interactions among electrons overwhelm their kinetic energies, hold the promise for exotic correlation physics. The dice lattice has long been theorized as a host of flat bands with intriguing band topology. However, to date, no material has ever been found to host the characteristic flat bands of a dice lattice. Here, using angle-resolved photoemission spectroscopy (ARPES), we discover a dice-lattice flat band at EF in the van der Waals (vdW) electride [YCl]2+: 2e-. In this system, excess valence electrons from Y deconfine from the cation framework to form an interstitial anionic electron lattice that constitutes the dice lattice. Our ARPES measurements unambiguously identify two sets of dice-lattice bands in YCl, including a nearly dispersionless band at the Fermi level. The near-EF electronic structure observed in ARPES, which consists of the flat bands and other dispersive band features, find excellent agreement with first-principles calculations and is well captured by a simple dice-lattice model. Our findings thus end the long quest of a real dice flat band material and establish vdW electride YCl as a prototype of dice metals. Our results further demonstrate the anionic electron lattice as a novel scheme for realizing lattice geometries and electronic structures rare to find in conventional crystalline systems.
|
Jan 2026
|
|
I09-Surface and Interface Structural Analysis
|
Ziwei J.
Yang
,
Zhuangnan
Li
,
Leyi
Loh
,
James
Moloney
,
John
Walmsley
,
Jiahang
Li
,
Yuan
Chen
,
Lixin
Liu
,
Han
Zang
,
Han
Yan
,
Soumya
Sarkar
,
Jason
Day
,
Yan
Wang
,
Manish
Chhowalla
Diamond Proposal Number(s):
[36790, 39914]
Open Access
Abstract: Metallic, two-dimensional molybdenum disulfide (MoS2) nanosheets show promise for energy storage and catalysis applications. However, current chemical exfoliation methods require more than 48 h to produce milligrams of material, and result in an impure mixture of metallic (1T/1T′, approximately 50%–70%) and semiconducting (2H) phases. Here we demonstrate large-scale and rapid (>600 g h−1) production of nearly pure-phase metallic two-dimensional MoS2 nanosheets using microwave irradiation. Atomic-resolution imaging and X-ray photoelectron spectroscopy show nearly 100% metallic phase in the basal plane. This high purity leads to a large exchange current density (0.175 ± 0.030 mA cm−2) and low Tafel slopes (39–47 mV dec−1) for hydrogen evolution reaction. In supercapacitors and lithium–sulfur pouch-cell batteries, the resulting nanosheets enable a high volumetric capacitance of 753.0 ± 3.6 F cm−3 and a specific capacity of 1,245 ± 16 mAh g−1 (electrolyte-to-sulfur ratio, 2 µl mg−1), respectively. Our method provides a practical pathway for producing high-quality metallic two-dimensional materials for high-performance energy devices.
|
Jan 2026
|
|
I19-Small Molecule Single Crystal Diffraction
|
Diamond Proposal Number(s):
[40576]
Open Access
Abstract: Photocatalysis offers a promising approach for renewable energy conversion and storage, but short lifetimes of charge-separated states in photocatalysts due to charge recombination limit its utility. Here we report an organic molecule with an acceptor–donor–acceptor configuration that can self assemble into highly crystalline nanoparticles. Transient absorption spectroscopy reveals that these crystalline assemblies can induce an ultra-long-lived charge-separated state of up to 1.2 s, attributed to initial symmetry-breaking charge separation, followed by charge hopping across closely packed molecules. These self-assembled nanoparticles have an impressive photocatalytic H2 evolution rate of 126 mmol g−1 h−1 with an external quantum efficiency of 12% at 550 nm under optimized conditions. This system shows a remarkable stability with 220 million turnover numbers (per particle) over the 77 h of operation. These findings suggest that rational design of organic molecules and their aggregates is vital for improving light-induced charge separation and for developing highly efficient, stable and scalable organic photocatalysts.
|
Jan 2026
|
|
I04-Macromolecular Crystallography
|
Rachel L.
Palte
,
Mihir
Mandal
,
Justyna
Sikorska
,
Artjohn B.
Villafania
,
Meredith M.
Rickard
,
Robert J.
Bauer
,
Alexei V.
Buevich
,
Xiaomei
Chai
,
Jiafang
He
,
Zahid
Hussain
,
Markus
Koglin
,
Hannah B.
Macdonald
,
My S.
Mansueto
,
Klaus
Maskos
,
Joey L.
Methot
,
Jaclyn
Robustelli
,
Aileen
Soriano
,
Marcel J.
Tauchert
,
Sriram
Tyagarajan
,
Minjia
Zhang
,
Daniel J.
Klein
,
Jacqueline D.
Hicks
,
David G.
Mclaren
,
Sandra B.
Gabelli
,
Daniel F.
Wyss
Diamond Proposal Number(s):
[35460]
Open Access
Abstract: WRN helicase is an established synthetic lethal target for inhibition in the treatment of microsatellite instability-high (MSI-H) and mismatch repair deficient (MMRd) cancers. The identification of helicase inhibitors is challenging as high-throughput biochemical screening campaigns typically return few validated hits that are often inactive in cell-based assays. Herein, we highlight the power of non-covalent fragment-based lead discovery in locating new druggable allosteric sites on WRN, enabling us to bypass the challenging behavior of WRN during high-throughput screening hampering hit identification. During the fragment optimization process, structures of WRN with key prioritized fragments reveal multiple conformations of WRN with significant domain rotations up to 180°, including a WRN conformation not previously described. Rooted in a combination of biochemical, biophysical, and structural approaches, we present the detailed analyses of optimized chemical matter evolved from screening hits and the unique ability of WRN to accommodate diverse conformations as detailed by structural characterization.
|
Jan 2026
|
|
I03-Macromolecular Crystallography
|
Daniel A.
Bonsor
,
Lorenzo I.
Finci
,
Jacob R.
Potter
,
Lucy C.
Young
,
Vanessa E.
Wall
,
Ruby
Goldstein De Salazar
,
Katie R.
Geis
,
Tyler
Stephens
,
Joseph
Finney
,
Dwight V.
Nissley
,
Frank
Mccormick
,
Dhirendra
Simanshu
Diamond Proposal Number(s):
[34315]
Open Access
Abstract: RAF activation is essential for MAPK signaling and is mediated by RAS binding and the dephosphorylation of a conserved phosphoserine by the SHOC2–RAS–PP1C complex. MRAS forms a high-affinity SHOC2–MRAS–PP1C (SMP) complex, while canonical RAS isoforms (KRAS, HRAS, NRAS) form analogous but lower-affinity assemblies. Yet, cancers driven by oncogenic KRAS, HRAS, or NRAS remain strongly SHOC2-dependent, suggesting that these weaker complexes contribute to tumorigenesis. To elucidate how canonical RAS proteins form lower-affinity ternary complexes, the cryo-EM structure of the SHOC2–KRAS–PP1C (SKP) complex stabilized by Noonan syndrome mutations is described. The SKP architecture is similar to the SMP complex but forms fewer contacts and buries less surface area due to the absence of MRAS-specific structural features in KRAS that enhance complex stability. RAS inhibitors MRTX1133 and RMC-6236 alter Switch-I/II conformations, thereby blocking SKP assembly more effectively than they disrupt preformed complexes. These RAS inhibitors do not affect SMP formation because they do not bind MRAS. Since MRAS is upregulated in resistance to KRAS inhibition, we characterize a MRAS mutant capable of binding MRTX1133. This MRAS mutant can form an SMP complex, but MRTX1133 blocks its assembly, demonstrating the feasibility of dual SKP and SMP targeting. Overall, our findings define isoform-specific differences in SHOC2–RAS–PP1C complex formation and support a strategy to prevent both SKP and SMP assemblies to overcome resistance in RAS-driven cancers.
|
Jan 2026
|
|
I10-Beamline for Advanced Dichroism - scattering
|
Diamond Proposal Number(s):
[36751]
Abstract: Non-collinear spin textures, such as spin spirals and skyrmions, exhibit rich emergent physics in their spin dynamics. Nevertheless, the potential to utilize their distinctive spin resonance characteristics for on-chip microwave magnonic applications is rarely explored. Here we demonstrate microwave emission and mode coupling from the resonating spin spiral lattice in a Cu2OSeO3/Pt/NiFe heterostructure. We use time-resolved resonant elastic X-ray scattering to visualize the exact vectorial spin precession modes from the two magnetic species in real time. Our results show that the ferromagnetic NiFe layer dynamically captures the excitation modes of the conical order in helimagnet Cu2OSeO3. The off-resonance NiFe spin precession is phase locked to the helimagnet with a fixed offset, thereby presenting distinct chiral dynamics. This demonstrates that the magnons produced in the process—referred to as helimagnons—can wirelessly transmit spin information at gigahertz frequencies, opening new avenues for on-chip microwave magnonics.
|
Jan 2026
|
|
|
|
Open Access
Abstract: Fragment-based Drug Discovery (FBDD) is a proven methodology for the discovery of new therapeutics. After the identification of small molecular fragments, subsequent steps are guided by the “Design, Make, Test” (DMT) cycle. During the “Design” phase, chemical modifications are proposed that generate Structure-Activity Relationship information, improve interaction profiles and physicochemical properties. In the “Make” phase, designs are synthesised into viable compounds, with an emphasis on feasibility, scalability and the incorporation of novel chemistries enabling broad chemical space sampling. Finally, the “Test” phase evaluates these compounds through a series of assays, identifying binders and enabling Structure-Activity Relationship models that guide subsequent designs. Within DMT cycles, fragment progression – the process of converting initial hits into more potent follow-up lead compounds – is an essential component, but has many challenges associated with it. Here, we review such challenges along with recent developments designed to mitigate them.
|
Jan 2026
|
|
I21-Resonant Inelastic X-ray Scattering (RIXS)
|
Zubia
Hasan
,
Grace A.
Pan
,
Harrison
Labollita
,
Austin
Kaczmarek
,
Suk Hyun
Sung
,
Shekhar
Sharma
,
Purnima P.
Balakrishnan
,
Edward
Mercer
,
Vivek
Bhartiya
,
Alpha T.
N'Diaye
,
Zaher
Salman
,
Thomas
Prokscha
,
Andreas
Suter
,
Alexander J.
Grutter
,
Mirian
Garcia-Fernandez
,
Ke-Jin
Zhou
,
Jonathan
Pelliciari
,
Valentina
Bisogni
,
Ismail
El Baggari
,
Darrell G.
Schlom
,
Matthew R.
Barone
,
Charles M.
Brooks
,
Katja C.
Nowack
,
Antia S.
Botana
,
Brendan D.
Faeth
,
Alberto
De La Torre
,
Julia A.
Mundy
Diamond Proposal Number(s):
[34236]
Open Access
Abstract: Geometrically frustrated lattices can display a range of correlated phenomena, ranging from spin frustration and charge order to dispersionless flat bands due to quantum interference. One particularly compelling family of such materials is the half-valence spinel LiB2O4 materials. On the B-site frustrated pyrochlore sublattice, the interplay of correlated metallic behavior and charge frustration leads to a superconducting state in LiTi2O4 and heavy fermion behavior in LiV2O4. To date, however, LiTi2O4 has primarily been understood as a conventional BCS superconductor despite a lattice structure that could host more exotic ground states. Here, we present a multimodal investigation of LiTi2O4, combining ARPES, RIXS, proximate magnetic probes, and ab-initio many-body theoretical calculations. Our data reveals a novel mobile polaronic ground state with spectroscopic signatures that underlie co-dominant electron-phonon coupling and electron-electron correlations also found in the lightly doped cuprates. The cooperation between the two interaction scales distinguishes LiTi2O4 from other superconducting titanates, suggesting an unconventional origin to superconductivity in LiTi2O4. Our work deepens our understanding of the rare interplay of electron-electron correlations and electron-phonon coupling in unconventional superconducting systems. In particular, our work identifies the geometrically frustrated, mixed-valence spinel family as an under-explored platform for discovering unconventional, correlated ground states.
|
Jan 2026
|
|
I13-2-Diamond Manchester Imaging
|
Kunning
Tang
,
Ryan T.
Armstrong
,
Peyman
Mostaghimi
,
Yufu
Niu
,
Quentin
Meyer
,
Chuan
Zhao
,
Donal P.
Finegan
,
Melissa
Popeil
,
Kamaljit
Singh
,
Hannah
Menke
,
Alexandros
Patsoukis Dimou
,
Tom
Bultreys
,
Arjen
Mascini
,
Mark
Knackstedt
,
Ying
Da Wang
Open Access
Abstract: The recent introduction of deep learning methods for image processing has greatly advanced the characterization of materials using three-dimensional (3D) X-ray imaging techniques. However, deep learning models often have difficulty performing consistently across images owing to unavoidable variations in imaging conditions, which create inconsistencies even for the same material. As a result, networks must frequently be retrained for new datasets, limiting their applicability and generalization. Thus, it is critical to reduce the variations between images to enable a single model to process multiple datasets. Herein, we introduce P3T-Net, a pseudo-3D domain transfer network that transfers diverse 3D images into a uniform domain before processing using deep learning models. Remarkably, P3T-Net enables the reuse of previously trained networks for processing new images and considerably reduces the computational cost of transferring 3D images across domains. These unique capabilities were demonstrated in the following scenarios: (i) image enhancement of fast scans for geological rock and hydrogen fuel cells, (ii) enhancement of images to match the quality of multi-source imaging for lithium-ion batteries, (iii) accurate segmentation of images captured under different conditions, and (iv) tera-scale 3D transfer (1011 voxels) on a single GPU. Overall, the proposed approach addresses cross-domain inconsistencies across various materials and conditions, thereby enabling more robust and generalizable deep learning solutions for a wide range of material imaging tasks.
|
Dec 2025
|
|
