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- Currently displaying 2101 - 2120 of 31102 publications
To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water
Journal of Physical Chemistry Letters
(2024)
15
6081
(doi: 10.1021/acs.jpclett.4c01030)
Ian Manners (1961-2023): Learning to Fly
Angewandte Chemie International Edition
(2024)
63
e202408692
(doi: 10.1002/anie.202408692)
The diversity of SNCA transcripts in neurons, and its impact on antisense oligonucleotide therapeutics
(2024)
(doi: 10.1101/2024.05.30.596437)
Steric Control over Interligand Dihedrals and Splay Leads to the Formation of FeII6L6 and FeII8L8 Antiprisms
Ccs Chemistry
(2024)
6
2411
Modular Approaches for the Synthesis of α-Azinyl Amines and Related Scaffolds
(2024)
(doi: 10.17863/CAM.111484)
The chemo-mechanics of initiation of crack advance in Niobium Tungsten Oxide single crystals due to delithiation
Journal of the Mechanics and Physics of Solids
(2024)
190
105724
(doi: 10.1016/j.jmps.2024.105724)
Influence of point mutations on PR65 conformational adaptability: Insights from molecular simulations and nanoaperture optical tweezers
Science Advances
(2024)
(doi: 10.1126/sciadv.adn2208)
Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interface
Electronic Structure
(2024)
6
025006
(doi: 10.1088/2516-1075/ad4d46)
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
(2024)
(doi: 10.48550/arxiv.2405.20217)
Local Structure and Dynamics in MPt(CN)6 Prussian Blue Analogues.
Chem Mater
(2024)
36
5796
Manganese( ii ) promotes prebiotically plausible non-enzymatic RNA ligation reactions †
Chemical Communications
(2024)
60
6528
(doi: 10.1039/d4cc01086h)
MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design.
J Cheminform
(2024)
16
64
(doi: 10.1186/s13321-024-00861-w)
Light management by algal aggregates in living photosynthetic hydrogels.
Proceedings of the National Academy of Sciences
(2024)
121
e2316206121
(doi: 10.1073/pnas.2316206121)
Learning Electronic Polarizations in Aqueous Systems
J Chem Inf Model
(2024)
64
4426
(doi: 10.1021/acs.jcim.4c00421)
i-PI 3.0: a flexible and efficient framework for advanced atomistic simulations
(2024)
3D Printed PEDOT:PSS-based Conducting and Patternable Eutectogel Electrodes for Machine Learning on Textiles
Biomaterials
(2024)
310
122624
Tuning structural modulation and magnetic properties in metal-organic coordination polymers [CH$_3$NH$_3$]Co$_x$Ni$_{1-x}$(HCOO)$_3$
(2024)
Aβ Oligomer Dissociation Is Catalyzed by Fibril Surfaces.
ACS chemical neuroscience
(2024)
15
2296
(doi: 10.1021/acschemneuro.4c00127)
Solutes unmask differences in clustering versus phase separation of FET proteins
Nature communications
(2024)
15
4408
(doi: 10.1038/s41467-024-48775-3)
Biomolecular condensates sustain pH gradients at equilibrium through charge neutralisation
(2024)
(doi: 10.1101/2024.05.23.595321)
