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Currently displaying 241 - 260 of 29233 publications

Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies

H Kaur, F Della Pia, I Batatia, XR Advincula, BX Shi, J Lan, G Csányi, A Michaelides, V Kapil

– Faraday discussions

(2025)

256,

120

(doi: 10.1039/d4fd00107a)

Transforming an ATP-dependent enzyme into a dissipative, self-assembling system.

Y Li, J Zhu, Z Zhang, J Wei, F Wang, G Meisl, TPJ Knowles, EH Egelman, FA Tezcan

– Nature chemical biology

(2025)

(doi: 10.1038/s41589-024-01811-1)

Modular perovskite-BiVO4 artificial leaves towards syngas synthesis on a m2 scale

V Andrei, Y-H Chiang, M Rahaman, M Anaya, T Kang, E Ruggeri, SD Stranks, E Reisner

– Energy and Environmental Sciences

(2025)

18,

3623

(doi: 10.1039/d4ee05780e)

Covalent Template-Directed Synthesis: A Powerful Tool for the Construction of Complex Molecules.

P Bolgar, M Dhiman, D Núñez-Villanueva, CA Hunter

– Chemical reviews

(2025)

125,

1629

(doi: 10.1021/acs.chemrev.4c00505)

Benchmarking residue-resolution protein coarse-grained models for simulations of biomolecular condensates.

A Feito, I Sanchez-Burgos, I Tejero, E Sanz, A Rey, R Collepardo-Guevara, AR Tejedor, JR Espinosa

– PLoS Computational Biology

(2025)

21,

e1012737

(doi: 10.1371/journal.pcbi.1012737)

Thermodynamics of a compressible lattice gas crystal: Generalized Gibbs-Duhem equation and adsorption

M Sprik

(2025)

(link to publication)

Generating models that describe complex disorder: general discussion.

SE Ashbrook, F Blanc, SP Brown, T Charpentier, M Dracinsky, MK Dudek, L Emsley, C Gervais, AL Goodwin, GR Goward, J Griffin, AF Harper, KDM Harris, P Hodgkinson, JB Holmes, MA Hope, CE Hughes, SS Köcher, Z Li, SO Nilsson Lill, C Merlet, AJ Morris, LJ Mueller, SL Price, BJ Rhodes, HS Seleghini

– Faraday Discuss

(2025)

255,

391

(doi: 10.1039/d4fd90056a)

Prediction of protein biophysical traits from limited data: a case study on nanobody thermostability through NanoMelt

A Ramon, M Ni, O Predeina, R Gaffey, P Kunz, S Onuoha, P Sormanni

– mAbs

(2025)

17,

2442750

(doi: 10.1080/19420862.2024.2442750)

Big data and simulations in NMR crystallography: general discussion.

SE Ashbrook, GJO Beran, J Blahut, F Blanc, C Bornes, L Brammer, SP Brown, T Charpentier, M Dračínský, MK Dudek, L Emsley, CH Fleischer, AL Goodwin, AF Harper, KDM Harris, P Hodgkinson, MA Hope, CE Hughes, SS Köcher, Z Li, AJ Morris, LJ Mueller, SO Nilsson Lill, SL Price, BJ Rhodes, D Torodii

– Faraday discussions

(2025)

255,

159

(doi: 10.1039/d4fd90054e)

A pseudo-cubic metal-organic cage with conformationally switchable faces for dynamically adaptive guest encapsulation.

H Xu, TK Ronson, AW Heard, PCP Teeuwen, L Schneider, P Pracht, JD Thoburn, DJ Wales, JR Nitschke

– Nature Chemistry

(2025)

17,

289

(doi: 10.1038/s41557-024-01708-5)

Detecting the Undetectable: Advances in Methods for Identifying Small Tau Aggregates in Neurodegenerative Diseases.

D Böken, Y Wu, Z Zhang, D Klenerman

– Chembiochem : a European journal of chemical biology

(2025)

26,

e202400877

(doi: 10.1002/cbic.202400877)

Decoding Phase Separation of Prion-Like Domains through Data-Driven Scaling Laws

MJ Maristany, A Aguirre Gonzalez, JR Espinosa, J Huertas, R Collepardo-Guevara, JA Joseph

(2025)

(doi: 10.7554/elife.99068.2)

Accessing iridium Cp* as a cofactor for artificial metalloenzymes.

OJ Klein, A Albert-Flores, MG Wheeler, K Rojales, AD Bond, SR Boss, PD Barker

– J Inorg Biochem

(2025)

265,

112820

(doi: 10.1016/j.jinorgbio.2024.112820)

Understanding the Mechanism of Electrochemical CO2 Capture by Supercapacitive Swing Adsorption

G Mapstone, TM Kamsma, Z Xu, PK Jones, AA Lee, I Temprano, J Lee, MFL De Volder, AC Forse

(2025)

(doi: 10.26434/chemrxiv-2024-p0wr3-v2)

Thermal Annealing-Induced Phase Conversion in N‑type Triple-Cation Lead-Based Perovskite Field Effect Transistors

T Kong, Y Kim, J Cho, H Choi, Y Zhang, H Ahn, J Woo, D Kim, J Lee, H Sirringhaus, T Lee, K Kang

– ACS applied materials & interfaces

(2025)

17,

8501

(doi: 10.1021/acsami.4c17017)

Tuning the selectivity of NH3 oxidation via cooperative electronic interactions between platinum and copper sites.

L Chen, X Guan, Z Fei, H Asakura, L Zhang, Z Wang, X Su, Z Yao, LL Keenan, S Hayama, MA van Spronsen, B Karagoz, G Held, CS Allen, DG Hopkinson, D Decarolis, J Callison, PJ Dyson, FR Wang

– Nature Communications

(2025)

16,

(doi: 10.1038/s41467-024-54820-y)

Resolving Structures of Paramagnetic Systems in Chemistry and Materials Science by Solid‐State NMR: The Revolving Power of Ultra‐Fast MAS

J Koppe, KJ Sanders, TC Robinson, AL Lejeune, D Proriol, S Wegner, A Purea, F Engelke, RJ Clément, CP Grey, AJ Pell, G Pintacuda

– Angewandte Chemie

(2025)

137,

(doi: 10.1002/ange.202408704)

Momentum tunnelling between nanoscale liquid flows

B Coquinot, AT Bui, D Toquer, A Michaelides, N Kavokine, SJ Cox, L Bocquet