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Currently displaying 1001 - 1020 of 30180 publications

Discovering synthesis targets: general discussion

AS Anker, A Aspuru-Guzik, T Bechtel, F Bigi, KR Briling, B Das, N David, GM Day, VL Deringer, M Dyer, A Eardley-Brunt, ML Evans, R Evans, BA Franklin, AM Ganose, J George, M Goulding, N Hickey, G James, AV Kalikadien, V Kapil, HJ Kulik, V Kumar, C Kuttner, E Lam, M Lederbauer, Y Lou, J Martin, A Marulanda Bran, M Mathea, CJ Pickard, B Ruscic, MR Ryder, V Sabanza Gil, P Schwaller, MHS Segler, W Sun, S Tanovic, W Treyde, A Walsh, R Wu

Faraday discussions

(2025)

256

639

(doi: 10.1039/d4fd90064b)

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 Discuss

(2025)

256

120

(doi: 10.1039/d4fd00107a)

Discovering structure-property correlations: general discussion.

AS Anker, A Aspuru-Guzik, C Ben Mahmoud, S Bennett, KR Briling, A Changiarath, S Chong, CM Collins, AI Cooper, D Crusius, KK Darmawan, B Das, N David, GM Day, VL Deringer, F Duarte, A Eardley-Brunt, ML Evans, R Evans, I Fairlamb, BA Franklin, J Frey, AM Ganose, M Goulding, R Hafizi, M Hakkennes, N Hickey, G James, KE Jelfs, AV Kalikadien, V Kapil, Z Koczor-Benda, F Krammer, HJ Kulik, V Kumar, C Kuttner, E Lam, Y Lou, E Mante, J Martin, AM Mroz, T Nematiaram, CWP Pare, S Patra, J Proudfoot, B Ruscic, MR Ryder, K Sakaushi, J Saßmannshausen, BM Savoie, N Schneider, P Schwaller, BB Skjelstad, W Sun, FT Szczypiński, S Torrisi, K Ueltzen, S Vishnoi, A Walsh, X Wang, C Wilson, R Wu, J Zeitler

Faraday discussions

(2025)

256

373

(doi: 10.1039/d4fd90062f)

Optical materials discovery and design with federated databases and machine learning

V Trinquet, ML Evans, CJ Hargreaves, P-P De Breuck, G-M Rignanese

Faraday Discuss

(2025)

256

459

(doi: 10.1039/d4fd00092g)

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)

e1012737

(doi: 10.1371/journal.pcbi.1012737)

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)

2025

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

Chem Rev

(2025)

125

1629

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

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

Nat Chem Biol

(2025)

883

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

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

M Sprik

(2025)

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)

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

Controlled Structural Activation of Iridium Single Atom Catalyst for High-Performance Proton Exchange Membrane Water Electrolysis

W Ko, J Shim, H Ahn, HJ Kwon, K Lee, Y Jung, WH Antink, CW Lee, S Heo, S Lee, J Jang, J Kim, HS Lee, S-P Cho, B-H Lee, M Kim, Y-E Sung, T Hyeon

Journal of the American Chemical Society

(2025)

147

2369

(doi: 10.1021/jacs.4c11442)

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)

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 Discuss

(2025)

255

159

(doi: 10.1039/d4fd90054e)

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

D Böken, Y Wu, Z Zhang, D Klenerman

ChemBioChem

(2025)

e202400877

(doi: 10.1002/cbic.202400877)

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 Discussions

(2025)

255

391

(doi: 10.1039/d4fd90056a)