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- Currently displaying 2081 - 2100 of 29850 publications
TREXIO: A file format and library for quantum chemistry
Journal of Chemical Physics
(2023)
158
174801
(doi: 10.1063/5.0148161)
Finding Excited-State Minimum Energy Crossing Points on a Budget: Non-Self-Consistent Tight-Binding Methods
The journal of physical chemistry letters
(2023)
14
4440
(doi: 10.1021/acs.jpclett.3c00494)
Design and Frabication of Optical Li+ Sensors for Application in Li-ion Batteries
(2023)
(doi: 10.17863/CAM.107219)
A Hybrid-DFT Study of Intrinsic Point Defects in $MX_2$ ($M$=Mo, W;
$X$=S, Se) Monolayers
(2023)
A Photoredox Reaction for the Selective Modification of 5-Carboxycytosine in DNA.
J Am Chem Soc
(2023)
145
10505
(doi: 10.1021/jacs.2c12558)
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)
Aza-Cibalackrot: Turning on Singlet Fission Through Crystal Engineering
Journal of the American Chemical Society
(2023)
145
10712
(doi: 10.1021/jacs.3c00971)
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)
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
Characterisation of neurodegenerative diseases derived protein aggregates using improved single-molecule pull-down
(2023)
(doi: 10.17863/CAM.106192)
AbNatiV: VQ-VAE-based assessment of antibody and nanobody nativeness for hit selection, humanisation, and engineering
(2023)
(doi: 10.1101/2023.04.28.538712)
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)
Surfaces for Study of Receptor Dynamics on T Cells.
Methods in Molecular Biology
(2023)
2654
41
(doi: 10.1007/978-1-0716-3135-5_3)
The Intermetallic Reactivity Database: Compiling Chemical Pressure and Electronic Metrics toward Materials Design and Discovery
Chemistry of Materials
(2023)
35
3582
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)
Secondary Bracing Ligands Drive Heteroleptic Cuboctahedral PdII12 Cage Formation.
J Am Chem Soc
(2023)
145
9965
(doi: 10.1021/jacs.3c00661)
Development of constrained peptide inhibitors targeting an oncogenic E3 ubiquitin ligase
(2023)
(doi: 10.1101/2023.04.27.535981)
