Heteroatom-based diradical (oid) s

A Hinz, J Bresien, F Breher, A Schulz - Chemical Reviews, 2023 - ACS Publications
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 …

Computational discovery of transition-metal complexes: from high-throughput screening to machine learning

A Nandy, C Duan, MG Taylor, F Liu, AH Steeves… - Chemical …, 2021 - ACS Publications
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 …

Accurate prediction of molecular properties and drug targets using a self-supervised image representation learning framework

X Zeng, H **ang, L Yu, J Wang, K Li… - Nature Machine …, 2022 - nature.com
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 …

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 …

% V Bur index and steric maps: from predictive catalysis to machine learning

S Escayola, N Bahri-Laleh, A Poater - Chemical Society Reviews, 2024 - pubs.rsc.org
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 …

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 …

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 …

Bis‐Alkoxide Dysprosium (III) Crown Ether Complexes Exhibit Tunable Air Stability and Record Energy Barrier

WJ Xu, QC Luo, ZH Li, YQ Zhai, YZ Zheng - Advanced Science, 2024 - Wiley Online Library
High‐performance and air‐stable single‐molecule magnets (SMMs) can offer great
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

W Ge, T Hu, H Zhao, S Liu… - Proceedings of the IEEE …, 2023 - openaccess.thecvf.com
Neural implicit surface learning has shown significant progress in multi-view 3D
reconstruction, where an object is represented by multilayer perceptrons that provide …

Remote stereocontrol with azaarenes via enzymatic hydrogen atom transfer

M Li, W Harrison, Z Zhang, Y Yuan, H Zhao - Nature Chemistry, 2024 - nature.com
Strategies for achieving asymmetric catalysis with azaarenes have traditionally fallen short
of accomplishing remote stereocontrol, which would greatly enhance accessibility to distinct …