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- Currently displaying 481 - 500 of 30175 publications
Hybrid Stochastic Simulation for Accelerated Modeling of Free Radical and Degenerative Transfer Polymerization
Macromolecular Theory and Simulations
(2025)
34
e00062
(doi: 10.1002/mats.202500062)
Accelerating Biomolecular Modeling with AtomWorks and RF3
bioRxiv
(2025)
2025.08.14.670328
(doi: 10.1101/2025.08.14.670328)
Predicting Experimental Success in De Novo Binder Design: A Meta-Analysis of 3,766 Experimentally Characterised Binders
(2025)
(doi: 10.1101/2025.08.14.670059)
Energy Landscapes of Model Knotted Polymers
Journal of Chemical Theory and Computation
(2025)
21
8168
(doi: 10.1021/acs.jctc.5c01005)
Revealing and Mitigating Crossover-Driven Side Reactions in Ferrocyanide-Based Redox Flow Batteries
ACS Electrochemistry
(2025)
1
2071
An accurate and efficient framework for modelling the surface chemistry of ionic materials
Nat Chem
(2025)
17
1688
(doi: 10.1038/s41557-025-01884-y)
Celebrating the 60th birthday and achievements of Professor Ulli Steiner.
Soft matter
(2025)
21
6335
(doi: 10.1039/d5sm90096d)
Learning radical excited states from sparse data
Chemical Science
(2025)
16
17356
(doi: 10.1039/d5sc04276c)
Tumor-Specific STING Agonist Synthesis via a Two-Component Prodrug System
(2025)
(doi: 10.17863/CAM.124674)
Correction: Modifying recombinant purple acid phosphatase using computational design.
Eur Biophys J
(2025)
1
(doi: 10.1007/s00249-025-01792-6)
Design and characterisation of a thin plate heat exchanger for fouling studies
Heat and Mass Transfer
(2025)
61
75
(doi: 10.1007/s00231-025-03592-2)
Allylic Amination of Alkenyl Alcohols: Simultaneous Control of Chemoselectivity and Enantioselectivity in Nitrene Transfer Using Ion-Paired Catalysts.
ACS catalysis
(2025)
15
14639
(doi: 10.1021/acscatal.5c04140)
Classification of Tauopathies from Human Brain Homogenates through Salt-Modulated Tau Amplification
(2025)
(doi: 10.1101/2025.08.05.25331458)
Overhauser dynamic nuclear polarization effect in alkali metals
Physical Review B
(2025)
112
054419
(doi: 10.1103/tpch-2ftn)
Spontaneous Surface Charging and Janus Nature of the Hexagonal Boron Nitride–Water Interface
J Am Chem Soc
(2025)
147
30107
(doi: 10.1021/jacs.5c07827)
Berberine mitigates neurotoxicity of misfolded protein oligomers by interacting with the cell membrane and subsequent internalization, without altering their structure
International Journal of Biological Macromolecules
(2025)
322
146398
Pore Network Tortuosity Controls Fast-Charging in Supercapacitors
(2025)
Geometric direct minimization for low-spin restricted open-shell Hartree-Fock
(2025)
(doi: 10.48550/arxiv.2507.23127)
A Charge-Driven Strategy for Covalent Modification and Modula- tion of Biomolecular Condensates
J Am Chem Soc
(2025)
147
28558
(doi: 10.1021/jacs.5c06625)
Spectroscopic Signatures of Structural Disorder and Electron-Phonon Interactions in Trigonal Selenium Thin Films for Solar Energy Harvesting
(2025)
(doi: 10.48550/arxiv.2507.23647)