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Currently displaying 481 - 500 of 31130 publications

Guidelines for robust and reproducible point defect simulations in crystals

AG Squires, SR Kavanagh, A Walsh, DO Scanlon

Nature Reviews Materials

(2026)

469

(doi: 10.1038/s41578-025-00879-y)

Designing for Dispersibility: How Crystallinity and Solubilizing Groups Affect Quantum Dot Dispersion in Diphenylhexatriene Matrices.

RC Kilbride, A Leventis, S Montanaro, A Sharma, J Xiao, SA Dowland, JF Winkel, H Bronstein, NC Greenham, RH Friend, A Rao, OO Mykhaylyk, RAL Jones, AJ Ryan, DTW Toolan

Nano Letters

(2026)

1274

(doi: 10.1021/acs.nanolett.5c05201)

Supplementary material to "Deciphering the impacts of meteorology on surface ozone variability in eastern China using explainable machine learning models"

X Ye, L Zhang, X Wang, N Lu, S Hickman, G Luo, AT Archibald

(2026)

(doi: 10.5194/egusphere-2026-74-supplement)

The CP2K Program Package Made Simple

M Iannuzzi, J Wilhelm, F Stein, A Bussy, H Elgabarty, D Golze, A-S Hehn, M Graml, S Marek, BS Gökmen, C Schran, H Forbert, RZ Khaliullin, A Kozhevnikov, M Taillefumier, R Meli, VV Rybkin, M Brehm, R Schade, O Schütt, JV Pototschnig, H Mirhosseini, A Knüpfer, D Marx, M Krack, J Hutter, TD Kühne

The Journal of Physical Chemistry B

(2026)

130

1237

(doi: 10.1021/acs.jpcb.5c05851)

Deciphering the impacts of meteorology on surface ozone variability in eastern China using explainable machine learning models

X Ye, L Zhang, X Wang, N Lu, S Hickman, G Luo, AT Archibald

(2026)

(doi: 10.5194/egusphere-2026-74)

Volumetric Single-Molecule Tracking Inside Subcellular Structures

S Daly, JE Chambers, C Jones, B Fu, JD Manton, JS Beckwith, SJ Marciniak, DC Gershlick, SF Lee

Small

(2026)

e09162

(doi: 10.1002/smll.202509162)

An Activity-Based Sensing Approach to Monitor Nanomaterial-Promoted Changes in Labile Metal Pools in Living Systems.

J Bonet-Aleta, AT Pezacki, M Oi, JL Hueso, J Santamaria, CJ Chang

Chemical & Biomedical Imaging

(2026)

669

(doi: 10.1021/cbmi.5c00237)

Spectroscopic Signatures of Structural Disorder and Electron‐Phonon Interactions in Trigonal Selenium Thin Films for Solar Energy Harvesting

RS Nielsen, AG Medaille, A Torrens, O Segura-Blanch, SR Kavanagh, DO Scanlon, A Walsh, E Saucedo, M Placidi, M Dimitrievska

Small methods

(2026)

e01841

(doi: 10.1002/smtd.202501841)

Water Adsorption at Pairs of Proximate Brønsted Acid Sites in Zeolites.

H Windeck, D Willimetz, A Erlebach, CJ Heard, L Grajciar, F Berger, J Sauer

The journal of physical chemistry letters

(2026)

1201

(doi: 10.1021/acs.jpclett.5c03794)

Prediction of Protein-Ligand Binding Affinities Using Atomic Surface Site Interaction Points

KJ Zator, MC Storer, CA Hunter

J Chem Inf Model

(2026)

1097

(doi: 10.1021/acs.jcim.5c02628)

Self-Calibrating Ratiometric DNA Aptamer Probe for Quantitative ATP Imaging in Living Cells.

Y Xu, K Morihiro, R Cong, SM Patil, I Wille, A Okamoto

Chemistry

(2026)

e03293

(doi: 10.1002/chem.202503293)

Revisiting Jahn--Teller Transitions in Correlated Oxides with Monte Carlo Modeling

LAV Nagle-Cocco, AL Goodwin, CP Grey, SE Dutton

(2026)

Ultrasensitive Detection of Cu(II) Ions using Iodide-Driven AgNPs-Based Nanosensor Integrated with an AND Logic Gate Processing

A Bibi, H Khan, A Niaz, MI Zaman, KA Shah, W Syed, D Lin, MBA Al-Rawi

Physica E Low-dimensional Systems and Nanostructures

(2026)

179

116470

(doi: 10.1016/j.physe.2026.116470)

Targeting aberrant condensate formation in fusion-positive cancers with an integrated discovery platform

A Seeber, WE Arter, S Qamar, C Sgambato, A Alex, K Saar, J Doh, M Kulander, T Knowles, S Arora

Cancer Research

(2026)

PR004

(doi: 10.1158/1538-7445.FUSIONPOSITIVE26-PR004)

To Be or Not to Be: The Elusive Nature of Wheland-type Intermediates in Zeolite-Catalyzed Aromatic Alkylation Revealed by CCSD(T)-quality Metadynamics

C Das, P Jarngal, F Berger, G Piccini

(2026)

(doi: 10.26434/chemrxiv-2026-2krfd)

17O-1H correlation NMR spectroscopy provides accessible and direct insights into CO2 capture chemistry

BJ Rhodes, JS Gomez, JS Hilliard, LL Schaaf, CR Wade, AC Forse

(2026)

(doi: 10.26434/chemrxiv-2026-kd8l2)

Demonstrating Electrochemical CO$_2$ Capture on Redox-Active Metal-Organic Frameworks

I Vetik, N Žoglo, A Kosimov, R Cepitis, V Krasnenko, H Qing, P Chandra, K Mirica, R Rizo, E Herrero, J Solla-Gullón, T Trisukhon, JW Gittins, AC Forse, V Grozovski, N Kongi, V Ivanistsev

(2026)

(doi: 10.48550/arxiv.2411.16444)

Suppression of CSF2RA macrophage polarisation impacts pathological cardiac remodelling in mice.

G Kremastiotis, Y Li, A Bond, D Shanahan, KD Gregoli, AW Poole, SJ George, JL Johnson

Scientific Reports

(2026)

3870

(doi: 10.1038/s41598-025-33936-1)