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- Currently displaying 2901 - 2920 of 30623 publications
TREXIO: A file format and library for quantum chemistry
The Journal of chemical physics
(2023)
158
174801
(doi: 10.1063/5.0148161)
Design and Frabication of Optical Li+ Sensors for Application in Li-ion Batteries
(2023)
(doi: 10.17863/CAM.107219)
Finding Excited-State Minimum Energy Crossing Points on a Budget: Non-Self-Consistent Tight-Binding Methods
J Phys Chem Lett
(2023)
14
4440
(doi: 10.1021/acs.jpclett.3c00494)
Excited States, Symmetry Breaking, and Unphysical Solutions in State-Specific CASSCF Theory
The journal of physical chemistry. A
(2023)
127
4538
(doi: 10.1021/acs.jpca.3c00603)
A Photoredox Reaction for the Selective Modification of 5‑Carboxycytosine in DNA
Journal of the American Chemical Society
(2023)
145
10505
(doi: 10.1021/jacs.2c12558)
A Hybrid-DFT Study of Intrinsic Point Defects in $MX_2$ ($M$=Mo, W; $X$=S, Se) Monolayers
(2023)
Expanding Transition Metal-Mediated Bioorthogonal Decaging to Include C–C Bond Cleavage Reactions
J Am Chem Soc
(2023)
145
10790
(doi: 10.1021/jacs.3c01960)
Aza-Cibalackrot: Turning on Singlet Fission Through Crystal Engineering
Journal of the American Chemical Society
(2023)
145
10712
(doi: 10.1021/jacs.3c00971)
Glucagon-like peptide 1 aggregates into low-molecular-weight oligomers off-pathway to fibrillation
Biophysical journal
(2023)
122
2475
(doi: 10.1016/j.bpj.2023.04.027)
Trapping of Photoluminescent Kinetic Intermediates During High-Concentration Synthesis of Non-Emissive Metal-Organic Frameworks
(2023)
(doi: 10.26434/chemrxiv-2023-1k3bw)
Diffusion-assisted displacive transformation in Yttrium-doped Sb2Te3 phase change materials
Acta Materialia
(2023)
249
118809
Electron transfer at electrode interfaces via a straightforward quasiclassical fermionic mapping approach
(2023)
Characterisation of neurodegenerative diseases derived protein aggregates using improved single-molecule pull-down
(2023)
(doi: 10.17863/CAM.106192)
Early detection of COPD patients’ symptoms with personal environmental sensors: a remote sensing framework using probabilistic latent component analysis with linear dynamic systems
Neural computing & applications
(2023)
35
17247
(doi: 10.1007/s00521-023-08554-5)
AbNatiV: VQ-VAE-based assessment of antibody and nanobody nativeness for hit selection, humanisation, and engineering
(2023)
(doi: 10.1101/2023.04.28.538712)
Surfaces for Study of Receptor Dynamics on T Cells.
Methods Mol Biol
(2023)
2654
41
(doi: 10.1007/978-1-0716-3135-5_3)
Understanding Lithium-Ion Dynamics in Single-Ion and Salt-in- Polymer Perfluoropolyethers and Polyethyleneglycol Electrolytes Using Solid-State NMR
Macromolecules
(2023)
56
3650
(doi: 10.1021/acs.macromol.2c02160)
The Structural Stability Limit of Layered Lithium Transition Metal Oxides Due to Oxygen Release at High State of Charge and Its Dependence on the Nickel Content
Journal of The Electrochemical Society
(2023)
170
030506
(doi: 10.1149/1945-7111/acbf80)
The Intermetallic Reactivity Database: Compiling Chemical Pressure and Electronic Metrics toward Materials Design and Discovery
Chemistry of Materials
(2023)
35
3582