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  • Currently displaying 1001 - 1020 of 30425 publications
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PLUMED Tutorials: A collaborative, community-driven learning ecosystem.
GA Tribello, M Bonomi, G Bussi, C Camilloni, BI Armstrong, A Arsiccio, S Aureli, F Ballabio, M Bernetti, L Bonati, SGH Brookes, ZF Brotzakis, R Capelli, M Ceriotti, K-T Chan, P Cossio, S Dasetty, D Donadio, B Ensing, AL Ferguson, G Fraux, JD Gale, FL Gervasio, T Giorgino, NSM Herringer, GM Hocky, SE Hoff, M Invernizzi, O Languin-Cattoën, V Leone, V Limongelli, O Lopez-Acevedo, F Marinelli, P Febrer Martinez, M Masetti, S Mehdi, A Michaelides, MH Murtada, M Parrinello, PM Piaggi, A Pietropaolo, F Pietrucci, S Pipolo, C Pritchard, P Raiteri, S Raniolo, D Rapetti, V Rizzi, J Rydzewski, M Salvalaglio, C Schran, A Seal, A Shayesteh Zadeh, TFD Silva, V Spiwok, G Stirnemann, D Sucerquia, P Tiwary, O Valsson, M Vendruscolo, GA Voth, AD White, J Wu
The Journal of chemical physics
(2025)
162
Effect of Cooling Rate and Molecular Weight on the Nonisothermal Crystallization of Polyethylene
T Hao, X Li, DJ Wales, Y Ming, Y Nie, Z Zhou, D Yan
Journal of Applied Polymer Science
(2025)
142
Bio-Inspired Self-Assembly of Enzyme-Micelle Systems for Semi-Artificial Photosynthesis.
Y Liu, S Rodríguez-Jiménez, H Song, A Pannwitz, D Kim, AM Coito, RR Manuel, S Webb, L Su, SA Bonke, RD Milton, IAC Pereira, S Bonnet, L Hammarström, E Reisner
Angewandte Chemie - International Edition
(2025)
64
Pseudomonas aeruginosa PfpI is a methylglyoxalase
L Grimm, A Wijaya, I Askenasy, RR Nazeer, H Seki, PD Brear, W Figueroa, DR Spring, M Welch
Journal of Biological Chemistry
(2025)
301
Application of Correlated-Wavefunction and Density-Functional Theories to Endofullerenes: A Cautionary Tale
K Panchagnula, D Graf, KR Bryenton, DP Tew, ER Johnson, AJW Thom
(2025)
Bio‐Inspired Self‐Assembly of Enzyme‐Micelle Systems for Semi‐Artificial Photosynthesis
Y Liu, S Rodríguez‐Jiménez, H Song, A Pannwitz, D Kim, AM Coito, RR Manuel, S Webb, L Su, SA Bonke, RD Milton, IAC Pereira, S Bonnet, L Hammarström, E Reisner
Angewandte Chemie
(2025)
137
Syngas production from the air
Y Wang, J Guo, L Qu, P Webley, H Ding, GK Li
Chem Catalysis
(2025)
5
Solar-Driven Paired CO<sub>2</sub> Reduction-Alcohol Oxidation Using Semiartificial Suspension, Photocatalyst Sheet, and Photoelectrochemical Devices.
M Rahaman, C Pulignani, M Miller, S Bhattacharjee, A Bin Mohamad Annuar, RR Manuel, IAC Pereira, E Reisner
J Am Chem Soc
(2025)
147
Defects induce phase transition from dynamic to static rippling in graphene
FL Thiemann, C Scalliet, EA Müller, A Michaelides
Proceedings of the National Academy of Sciences of the United States of America
(2025)
122
Design Approaches That Utilize Ionic Interactions to Control Selectivity in Transition Metal Catalysis
HK Adams, M Kadarauch, NJ Hodson, AR Lit, RJ Phipps
Chem Rev
(2025)
125
Deletion of the moeA gene in Flavobacterium IR1 drives structural color shift from green to blue and alters polysaccharide metabolism
Á Escobar Doncel, C Patinios, A Campos, MB Walter Costa, MV Turkina, M Murace, RHJ Staals, S Vignolini, BE Dutilh, CJ Ingham
(2025)
Efficient crystal structure prediction based on the symmetry principle.
Y Han, C Ding, J Wang, H Gao, J Shi, S Yu, Q Jia, S Pan, J Sun
Nature Computational Science
(2025)
5
Surface Functionalisation and Characterisation of Cellulose Nanocrystals
B Teall
(2025)
Compositional control of ageing kinetics in TDP-43 condensates
NH Espejo, A Feito, I Sanchez-Burgos, A Garaizar, MM Conde, A Rey, A Castro, R Collepardo-Guevara, AR Tejedor, JR Espinosa
(2025)
Multisite Coordination Ligand Strategy for FAPbBr3 Nanocrystal Light-Emitting Diodes
D Lee, SM Lee, A-Y Lee, J Kim, J Lee, DH Kwon, J Han, YW Noh, WG Shin, SS Choi, BR Lee, S Lee, SK Kwak, MH Song
ACS Energy Letters
(2025)
10
Machine Learning a Phosphor's Excitation Band Position
N Lee, M Sójka, A La, S Sharma, S Kavanagh, D Ahn, DO Scanlon, J Brgoch
(2025)
Advancing nanobody discovery and engineering with sequence-based machine learning
A Ramon
(2025)
The 2-methylcitrate cycle and the glyoxylate shunt in Pseudomonas aeruginosa are linked through enzymatic redundancy.
AJ Wijaya, SK Dolan, M Kohlstedt, L Gläser, P Brear, S Geddis, C Wittmann, DR Spring, M Welch
The Journal of biological chemistry
(2025)
301
Spin coupling is all you need: Encoding strong electron correlation in molecules on quantum computers
D Marti-Dafcik, HGA Burton, DP Tew
Physical Review Research
(2025)
7
Decoding Solubility Signatures from Amyloid Monomer Energy Landscapes.
P Adam Wesołowski, B Yang, AJ Davolio, EJ Woods, P Pracht, KK Bojarski, K Wierbiłowicz, MC Payne, DJ Wales
Journal of Chemical Theory and Computation
(2025)
21