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  • Currently displaying 2101 - 2120 of 31091 publications
Author(s)
Publication title
Journal Name
Publication year
Ian Manners (1961–2023): Learning to Fly
E Leitao, H MacKenzie
Angewandte Chemie International Edition
(2024)
63
Modular Approaches for the Synthesis of α-Azinyl Amines and Related Scaffolds
AA Rafaniello
(2024)
The chemo-mechanics of initiation of crack advance in Niobium Tungsten Oxide single crystals due to delithiation
SS Pandurangi, CP Grey, VS Deshpande, NA Fleck
Journal of the Mechanics and Physics of Solids
(2024)
190
To Pair or Not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water
O Niamh, S Benjamin, F Kara, A Michaelides, C Schran
The Journal of Physical Chemistry Letters
(2024)
15
Steric Control over Interligand Dihedrals and Splay Leads to the Formation of Fe II 6 L 6 and Fe II 8 L 8 Antiprisms
Y Yang, Y Du, TK Ronson, JR Nitschke
Ccs Chemistry
(2024)
6
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
(2024)
Manganese( ii ) promotes prebiotically plausible non-enzymatic RNA ligation reactions †
Z Liu, CZ Jiang, AD Bond, NJ Tosca, JD Sutherland
Chemical Communications
(2024)
60
Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interface
M Jacobs, K Fidanyan, M Rossi, C Cocchi
Electronic Structure
(2024)
6
MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design.
M Thomas, NM O'Boyle, A Bender, C De Graaf
J Cheminform
(2024)
16
Local Structure and Dynamics in MPt(CN)6 Prussian Blue Analogues.
EA Harbourne, H Barker, Q Guéroult, J Cattermull, LAV Nagle-Cocco, N Roth, JSO Evans, DA Keen, AL Goodwin
Chem Mater
(2024)
36
Light management by algal aggregates in living photosynthetic hydrogels
A Greenan-Smith, ST Chua, S Vignolini
Proceedings of the National Academy of Sciences
(2024)
121
Learning Electronic Polarizations in Aqueous Systems
A Jana, S Shepherd, Y Litman, DM Wilkins
Journal of chemical information and modeling
(2024)
64
Aβ Oligomer Dissociation Is Catalyzed by Fibril Surfaces
A Dear, D Thacker, S Wennmalm, L Ortigosa-Pascual, EA Andrzejewska, G Meisl, S Linse, T Knowles
ACS chemical neuroscience
(2024)
15
3D printed PEDOT:PSS-based conducting and patternable eutectogel electrodes for machine learning on textiles
R Ruiz-Mateos Serrano, A Aguzin, E Mitoudi-Vagourdi, X Tao, TE Naegele, AT Jin, N Lopez-Larrea, ML Picchio, M Vinicio Alban-Paccha, RJ Minari, D Mecerreyes, A Dominguez-Alfaro, GG Malliaras
Biomaterials
(2024)
310
i-PI 3.0: a flexible and efficient framework for advanced atomistic simulations
Y Litman, V Kapil, YMY Feldman, D Tisi, T Begušić, K Fidanyan, G Fraux, J Higer, M Kellner, TE Li, ES Pós, E Stocco, G Trenins, B Hirshberg, M Rossi, M Ceriotti
(2024)
Tuning structural modulation and magnetic properties in metal-organic coordination polymers [CH$_3$NH$_3$]Co$_x$Ni$_{1-x}$(HCOO)$_3$
M Geers, O Fabelo, MJ Cliffe, L Cañadillas-Delgado
(2024)
Solutes unmask differences in clustering versus phase separation of FET proteins
M Kar, LT Vogel, G Chauhan, S Felekyan, H Ausserwöger, TJ Welsh, F Dar, AR Kamath, TPJ Knowles, AA Hyman, CAM Seidel, RV Pappu
Nat Commun
(2024)
15
An evolutionarily conserved mechanism controls reversible amyloids of pyruvate kinase via pH-sensing regions
G Cereghetti, VM Kissling, LM Koch, A Arm, CC Schmidt, Y Thüringer, N Zamboni, P Afanasyev, M Linsenmeier, C Eichmann, S Kroschwald, J Zhou, Y Cao, DM Pfizenmaier, T Wiegand, R Cadalbert, G Gupta, D Boehringer, TPJ Knowles, R Mezzenga, P Arosio, R Riek, M Peter
Developmental Cell
(2024)
59
Biomolecular condensates sustain pH gradients at equilibrium through charge neutralisation
H Ausserwöger, R Scrutton, CM Fischer, T Sneideris, D Qian, E de Csilléry, I Baronaite, KL Saar, AZ Białek, M Oeller, G Krainer, TM Franzmann, S Wittmann, JM Iglesias-Artola, G Invernizzi, AA Hyman, S Alberti, N Lorenzen, TPJ Knowles
(2024)
Palladium catalysts supported on biodegradable urea-based polymers in synthesis with CO – Part B
M Markovič, P Lopatka, P Koóš, T Soták, A Ház, T Gracza, SV Ley, M Králik
Catalysis Today
(2024)
440