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- Currently displaying 2901 - 2920 of 30213 publications
Tracking and Understanding Dynamics of Atoms and Clusters of Late Transition Metals with In-Situ DRIFT and XAS Spectroscopy Assisted by DFT
The Journal of Physical Chemistry C
(2023)
127
3032
(doi: 10.1021/acs.jpcc.2c07263)
Cation disorder dominates the defect chemistry of high-voltage LiMn1.5Ni0.5O4 (LMNO) spinel cathodes
(2023)
Excited states, symmetry breaking, and unphysical solutions in state-specific CASSCF theory
(2023)
(doi: 10.48550/arxiv.2301.11731)
A Deep Potential model for liquid-vapor equilibrium and cavitation rates of water
(2023)
Furan-based Thiamine Antagonists for Pyruvate Dehydrogenase: SAR Investigation, Biochemical Evaluation and Computational Analysis
Organic & Biomolecular Chemistry
(2023)
21
1755
(doi: 10.1039/d2ob02272a)
Hallucinating functional protein sequences
Nature Biotechnology
(2023)
41
1073
(doi: 10.1038/s41587-022-01634-2)
Convergence of Møller-Plesset perturbation theory for excited reference states
(2023)
(doi: 10.48550/arxiv.2301.10539)
Correction: Thiamine analogues as inhibitors of pyruvate dehydrogenase and discovery of a thiamine analogue with non-thiamine related antiplasmodial activity
Rsc Medicinal Chemistry
(2023)
14
190
(doi: 10.1039/d2md90043b)
Disintegrate (DIN) Theory Enabling Precision Engineering of Proteins
ACS Cent Sci
(2023)
9
137
(doi: 10.1021/acscentsci.2c01455)
Soluble Diphenylhexatriene Dimers for Intramolecular Singlet Fission with High Triplet Energy
Journal of the American Chemical Society
(2023)
145
2499
(doi: 10.1021/jacs.2c12060)
Roadmap on chalcogenide photonics
Journal of Physics: Photonics
(2023)
5
012501
(doi: 10.1088/2515-7647/ac9a91)
Chem-map profiles drug binding to chromatin in cells
Nature biotechnology
(2023)
41
1265
(doi: 10.1038/s41587-022-01636-0)
Molecular Dynamics with Chemical Accuracy-Alkane Adsorption in Acidic Zeolites
ACS Catalysis
(2023)
13
2011
(doi: 10.1021/acscatal.2c05493)
Cooperative Initiation in a Dinuclear Indium Complex for CO2 Epoxide Copolymerization.
Inorganic Chemistry
(2023)
62
1968
Excess mortality associated with high ozone exposure: A national cohort study in China
Environmental science and ecotechnology
(2023)
15
100241
(doi: 10.1016/j.ese.2023.100241)
Multifaceted View on the Mechanism of a Photochemical Deracemization Reaction
Journal of the American Chemical Society
(2023)
145
2354
(doi: 10.1021/jacs.2c11265)
Spin-constrained Hartree-Fock and the generator coordinate method for the 2-site Hubbard model
(2023)
(doi: 10.48550/arxiv.2301.07865)
Bioprinting microporous functional living materials from protein-based core-shell microgels
Nat Commun
(2023)
14
322
(doi: 10.1038/s41467-022-35140-5)
Hybrid photocathode based on a Ni molecular catalyst and Sb2Se3 for solar H2 production
Chem Commun (Camb)
(2023)
59
944
(doi: 10.17863/CAM.92435)