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- Currently displaying 341 - 360 of 29614 publications
Energy Landscapes of Model Knotted Polymers
Computational and Theoretical Chemistry
(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
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)
Multi-head committees enable direct uncertainty prediction for atomistic foundation models
(2025)
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)
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)
Correction: Modifying recombinant purple acid phosphatase using computational design.
European biophysics journal : EBJ
(2025)
1
(doi: 10.1007/s00249-025-01792-6)
Allylic Amination of Alkenyl Alcohols: Simultaneous Control of Chemoselectivity and Enantioselectivity in Nitrene Transfer Using Ion-Paired Catalysts
ACS Catal
(2025)
15
14639
(doi: 10.1021/acscatal.5c04140)
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)
Overhauser dynamic nuclear polarization effect in alkali metals
Physical Review B
(2025)
112
1
(doi: 10.1103/tpch-2ftn)
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 Modulation of Biomolecular Condensates
J Am Chem Soc
(2025)
147
28558
(doi: 10.1021/jacs.5c06625)
Structural and Gas Uptake Studies on Iron(II) β-Diketiminate Metallomacrocycles
Organometallics
(2025)
44
1713
Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods
The Journal of Physical Chemistry C
(2025)
129
14418
(doi: 10.1021/acs.jpcc.5c04695)
Collinear Jahn–Teller Ordering Induces Monoclinic Distortion in “Defect-Free” LiNiO2
Journal of the American Chemical Society
(2025)
147
29042
(doi: 10.1021/jacs.5c07435)
Opinion: The role of AerChemMIP in advancing climate and air quality research
Atmospheric Chemistry and Physics
(2025)
25
8289
(doi: 10.5194/acp-25-8289-2025)