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- Currently displaying 2161 - 2180 of 30178 publications
Machine Learning Nucleation Collective Variables with Graph Neural Networks.
Journal of chemical theory and computation
(2023)
20
1600
(doi: 10.1021/acs.jctc.3c00722)
Exploring the parameter space of an endohedral atom in a cylindrical cavity.
The Journal of chemical physics
(2023)
159
164308
(doi: 10.1063/5.0170010)
Molecular Dynamics: Investigating the Self-Association of Stearic Acid and Heteroassociation of Stearic Acid–Water in Cyclohexane
ACS Omega
(2023)
8
41100
(doi: 10.1021/acsomega.3c03473)
Atmospheric composition and climate impacts of a future hydrogen economy
Atmospheric Chemistry and Physics
(2023)
23
13451
(doi: 10.5194/acp-23-13451-2023)
Microfluidic antibody profiling after repeated SARS-CoV-2 vaccination links antibody affinity and concentration to impaired immunity and variant escape in patients on anti-CD-20 therapy
(2023)
(doi: 10.1101/2023.10.22.563481)
De novo design of knotted tandem repeat proteins.
Nature Communications
(2023)
14
6746
(doi: 10.1038/s41467-023-42388-y)
ACEpotentials.jl: A Julia implementation of the atomic cluster expansion
Journal of Chemical Physics
(2023)
159
164101
(doi: 10.1063/5.0158783)
Molecular mechanism of α-synuclein aggregation on lipid membranes revealed
(2023)
(doi: 10.1101/2023.10.20.563279)
Thesis Access Confirmation Form
(2023)
Multicolor electrochromic polymers based on butterfly-shaped monomers for the visualization of energy storage
Electrochimica Acta
(2023)
466
143071
Exploiting the Catenane Mechanical Bond Effect for Selective Halide Anion Transmembrane Transport
Angewandte Chemie (International ed. in English)
(2023)
62
e202312745
(doi: 10.1002/anie.202312745)
Mixed-Cation Vacancy-Ordered Perovskites (Cs2Ti1-x Sn x X6; X = I or Br): Low-Temperature Miscibility, Additivity, and Tunable Stability
The Journal of Physical Chemistry C
(2023)
127
21399
(doi: 10.1021/acs.jpcc.3c05204)
Insights into Drug Cardiotoxicity from Biological and Chemical Data: The First Public Classifiers for FDA DICTrank
(2023)
(doi: 10.1101/2023.10.15.562398)
Importance of electronic correlations in exploring the exotic phase diagram of layered LixMnO2
Physical Review B
(2023)
108
165124
(doi: 10.1103/physrevb.108.165124)
Scientific Machine Learning of 2D Perovskite Nanosheet Formation
Journal of the American Chemical Society
(2023)
145
23076
(doi: 10.1021/jacs.3c05984)
DeepRCI: predicting RNA-chromatin interactions via deep learning with multi-omics data.
Quant Biol
(2023)
11
275
(doi: 10.15302/J-QB-022-0316)
An automated single-molecule FRET platform for high-content, multiwell plate screening of biomolecular conformations and dynamics
Nat Commun
(2023)
14
6511
(doi: 10.1038/s41467-023-42232-3)
Morphology-Dependent Investigation of Li-ion Insertion into Single Crystal Hematite α‑Fe2O3 Nanostructures
Journal of Physical Chemistry C
(2023)
127
20608
(doi: 10.1021/acs.jpcc.3c04966)
Dynamic Lone Pairs and Fluoride-Ion Disorder in Cubic-BaSnF4
J Am Chem Soc
(2023)
145
23739
(doi: 10.1021/jacs.3c08232)
High-performance electrochromic supercapacitor based on polyoxotitanates/conjugated polymer hybrid films for visualization for the energy status
Journal of Power Sources
(2023)
581
233490