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  • Currently displaying 821 - 840 of 29639 publications
Author(s)
Publication title
Journal Name
Publication year
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 discussions
(2025)
256
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
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
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)
21
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
Thermodynamics of a compressible lattice gas crystal: Generalized Gibbs-Duhem equation and adsorption
M Sprik
(2025)
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
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
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
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
Nat Chem
(2025)
17
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
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
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)
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
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)
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
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
A Temporal Bias Correction using a Machine Learning Attention model.
O Nivron, DJ Wischik, M Vrac, E Shuckburgh, AT Archibald
Environmental Data Science
(2025)
3
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
Nat Commun
(2025)
16
Structural and electronic features enabling delocalized charge-carriers in CuSbSe2
Y Fu, H Lohan, M Righetto, Y-T Huang, SR Kavanagh, C-W Cho, SJ Zelewski, YW Woo, H Demetriou, MA McLachlan, S Heutz, BA Piot, DO Scanlon, A Rao, LM Herz, A Walsh, RLZ Hoye
Nature Communications
(2025)
16