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- Currently displaying 1321 - 1340 of 29453 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)
Atmospheric composition and climate impacts of a future hydrogen economy
– Atmospheric Chemistry and Physics
(2023)
23,
13451
(doi: 10.5194/acp-23-13451-2023)
Catalytic, asymmetric carbon-nitrogen bond formation using metal nitrenoids: from metal-ligand complexes via metalloporphyrins to enzymes
– Chemical Science
(2023)
14,
12447
(doi: 10.1039/d3sc04661c)
Replication of synthetic recognition-encoded oligomers by ligation of trimer building blocks
– Organic chemistry frontiers : an international journal of organic chemistry
(2023)
10,
5950
(doi: 10.1039/d3qo01717f)
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)
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)
De novo design of knotted tandem repeat proteins
– Nature Communications
(2023)
14,
6746
(doi: 10.1038/s41467-023-42388-y)
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)
Molecular mechanism of α-synuclein aggregation on lipid membranes revealed
(2023)
(doi: 10.1101/2023.10.20.563279)
ACEpotentials.jl: A Julia Implementation of the Atomic Cluster Expansion
– The Journal of chemical physics
(2023)
159,
164101
(doi: 10.1063/5.0158783)
Thesis Access Confirmation Form
(2023)
Reaction dynamics as the missing puzzle piece: the origin of selectivity in oxazaborolidinium ion-catalysed reactions.
– Chemical Science
(2023)
14,
12355
(doi: 10.1039/d3sc03009a)
Red-light modulated ortho -chloro azobenzene photoswitch for peptide stapling via aromatic substitution
– Rsc Chemical Biology
(2023)
5,
49
(doi: 10.1039/d3cb00176h)
Exploiting the Catenane Mechanical Bond Effect for Selective Halide Anion Transmembrane Transport.
– Angewandte Chemie International Edition
(2023)
62,
e202312745
(doi: 10.1002/anie.202312745)
Insights into Drug Cardiotoxicity from Biological and Chemical Data: The First Public Classifiers for FDA DICTrank
(2023)
(doi: 10.1101/2023.10.15.562398)
Scientific Machine Learning of 2D Perovskite Nanosheet Formation
– J Am Chem Soc
(2023)
145,
23076
(doi: 10.1021/jacs.3c05984)
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)
An automated single-molecule FRET platform for high-content, multiwell plate screening of biomolecular conformations and dynamics
– Nature Communications
(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)