Results 231 to 240 of about 71,492 (345)

Gaussian Process Regression–Neural Network Hybrid with Optimized Redundant Coordinates: A New Simple Yet Potent Tool for Scientist's Machine Learning Toolbox

Advanced Intelligent Discovery, EarlyView.
A machine learning method, opt‐GPRNN, is presented that combines the advantages of neural networks and kernel regressions. It is based on additive GPR in optimized redundant coordinates and allows building a representation of the target with a small number of terms while avoiding overfitting when the number of terms is larger than optimal.
Sergei Manzhos, Manabu Ihara
wiley   +1 more source

Highly Reversible Aqueous Anode‐Free Cadmium–Bromine Batteries

Angewandte Chemie, EarlyView.
Cadmium and zinc anodes in aqueous electrolytes are compared, revealing that cadmium deposits smoothly with suppressed parasitic reactions and high metal utilization. Anode‐free cadmium–bromine batteries are then developed, where LiCl additive tunes the Cd2+ solvation structure to accelerate Cd2+ desolvation and plating kinetics.
Xun Zhao, Yilong Zhu, Qianru Chen, Rujiao Ma, Junnan Hao, Shi‐Zhang Qiao   +5 more
wiley   +2 more sources

Nickel-Catalyzed Intermolecular Cyclization of 2-Bromobenzamide: A General Strategy for Synthesizing 6(5H)-Phenanthridinone Derivatives. [PDF]

Molecules
Xiao X, Zhu X, Shu Y, Zhang B, Zhao C, Nawaz A, Li Z.   +6 more
europepmc   +1 more source

Accelerating Discovery of Organic Molecular Crystals via Materials Informatics and Autonomous Experiments

Advanced Intelligent Discovery, EarlyView.
Materials informatics and autonomous experimentation are transforming the discovery of organic molecular crystals. This review presents an integrated molecule–crystal–function–optimization workflow combining machine learning, crystal structure prediction, and Bayesian optimization with robotic platforms.
Takuya Taniguchi, Kazuki Ishizaki, Ryo Fukasawa   +2 more
wiley   +1 more source

The Far Side of Carboranes: Anticancer Active Monocations and Ambiently Stable Dications

Angewandte Chemie, EarlyView.
This work describes the synthesis of bench‐stable dicationic carboranes. Their enhanced electrophilicity is documented by opening the clusters with weak nucleophiles or dihydrogen. The surprising stability of positively charged carboranes in water enabled a study of their in vitro antiproliferative activity, which surpassed the effects of doxorubicin ...
Vlastimil Němec, Josef Holub, Maksim A. Samsonov, Zdeňka Růžičková, Josef Cvačka, Ján Vančo, Zdeněk Trávníček, Jan Belza, Zdeněk Dvořák, Jan Vrána, Aleš Růžička   +10 more
wiley   +2 more sources

Impact of halogenation on scaffold toxicity assessed using HD-GEM machine learning model. [PDF]

Brief Bioinform
Boya BR, Lee JH, Choi JM, Lee J.
europepmc   +1 more source

On the vertical distribution of boundary layer halogens over coastal Antarctica: implications for O₃, HO_x, NO_x and the Hg lifetime

, 2007
Alfonso Saiz‐Lopez, J. M. C. Plane, A. S. Mahajan, P. S. Anderson, Stéphane Bauguitte, A. E. Jones, H. K. Roscoe, R. A. Salmon, W. J. Bloss, J. D. Lee, D. E. Heard   +10 more
openalex   +1 more source

XIX.—Nitrogen halogen derivatives of the sulphonamides

, 1905
Frederick Daniel Chattaway
openalex   +2 more sources

Converting 1,1‐Bisborylalkanes into 1,2‐Bisborylalkanes Enabled by Iron Ligand‐to‐Metal Charge Transfer (LMCT) Photocatalysis

Angewandte Chemie, EarlyView.
1,2‐Bisborylalkanes are valuable intermediates for chemical synthesis as they could serve as a platform to generate value‐added products with two distinct functional groups at vicinal positions. A novel strategy to synthesize 1,2‐bisborylalkanes via Fe ligand‐to‐metal charge transfer (LMCT) photocatalysis is developed.
Zheye Zhang, George Chen, Michael Li, Carla Slebodnick, Diego Troya, Ming Chen   +5 more
wiley   +2 more sources

Strategically significant synthesis of conjugated porous organic polymers via retro diazotization chemistry. [PDF]

Nat Commun
Ozer MS, Eroglu Z, Koyuncu S, Metin O.
europepmc   +1 more source