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Heteroatom-based diradical (oid) s
Heteroatom-centered diradical (oid) s have been in the focus of molecular main group
chemistry for nearly 30 years. During this time, the diradical concept has evolved and the …
chemistry for nearly 30 years. During this time, the diradical concept has evolved and the …
Computational discovery of transition-metal complexes: from high-throughput screening to machine learning
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
Accurate prediction of molecular properties and drug targets using a self-supervised image representation learning framework
The clinical efficacy and safety of a drug is determined by its molecular properties and
targets in humans. However, proteome-wide evaluation of all compounds in humans, or …
targets in humans. However, proteome-wide evaluation of all compounds in humans, or …
Nitrogen-centered lactate oxidase nanozyme for tumor lactate modulation and microenvironment remodeling
S Zhao, H Li, R Liu, N Tao, L Deng, Q Xu… - Journal of the …, 2023 - ACS Publications
Designing nanozymes that match natural enzymes have always been an attractive and
challenging goal. In general, researchers mainly focus on the construction of metal centers …
challenging goal. In general, researchers mainly focus on the construction of metal centers …
% V Bur index and steric maps: from predictive catalysis to machine learning
Steric indices are parameters used in chemistry to describe the spatial arrangement of
atoms or groups of atoms in molecules. They are important in determining the reactivity …
atoms or groups of atoms in molecules. They are important in determining the reactivity …
Mechanistic aspects of the palladium‐catalyzed Suzuki‐Miyaura cross‐coupling reaction
MC D'Alterio, È Casals‐Cruañas… - … A European Journal, 2021 - Wiley Online Library
The story of C− C bond formation includes several reactions, and surely Suzuki‐Miyaura is
among the most outstanding ones. Herein, a brief historical overview of insights regarding …
among the most outstanding ones. Herein, a brief historical overview of insights regarding …
Univariate classification of phosphine ligation state and reactivity in cross-coupling catalysis
SH Newman-Stonebraker, SR Smith, JE Borowski… - Science, 2021 - science.org
Chemists often use statistical analysis of reaction data with molecular descriptors to identify
structure-reactivity relationships, which can enable prediction and mechanistic …
structure-reactivity relationships, which can enable prediction and mechanistic …
Bis‐Alkoxide Dysprosium (III) Crown Ether Complexes Exhibit Tunable Air Stability and Record Energy Barrier
High‐performance and air‐stable single‐molecule magnets (SMMs) can offer great
convenience for the fabrication of information storage devices. However, the controversial …
convenience for the fabrication of information storage devices. However, the controversial …
Ref-neus: Ambiguity-reduced neural implicit surface learning for multi-view reconstruction with reflection
Neural implicit surface learning has shown significant progress in multi-view 3D
reconstruction, where an object is represented by multilayer perceptrons that provide …
reconstruction, where an object is represented by multilayer perceptrons that provide …
Remote stereocontrol with azaarenes via enzymatic hydrogen atom transfer
Strategies for achieving asymmetric catalysis with azaarenes have traditionally fallen short
of accomplishing remote stereocontrol, which would greatly enhance accessibility to distinct …
of accomplishing remote stereocontrol, which would greatly enhance accessibility to distinct …