Results 281 to 290 of about 148,467 (378)

XBphos-Rh: a halogen-bond assembled supramolecular catalyst

, 2018
Lucas Carreras, Marta Serrano-Torné, Piet W. N. M. van Leeuwen, Anton Vidal‐Ferran   +3 more
openalex   +2 more sources

Bayesian Optimization Guiding the Experimental Mapping of the Pareto Front of Mechanical and Flame‐Retardant Properties in Polyamide Nanocomposites

Advanced Intelligent Discovery, EarlyView.
Bayesian optimization enabled the design of PA56 system with just 8 wt% additives, achieving limiting oxygen index 30.5%, tensile strength 80.9 MPa, and UL‐94 V‐0 rating. Without prior knowledge, the algorithm uncovered synergistic effects between aluminum diethyl‐phosphinate and nanoclay.
Burcu Ozdemir, Miguel Hernández‐del‐Valle, Christina Schenk, De‐Yi Wang, Maciej Haranczyk   +4 more
wiley   +1 more source

Benzotriazole in Cancer: A Systematic Review on Preclinical Evidence and Structure-Activity Relationship. [PDF]

Pharmaceuticals (Basel)
Mardale G, Prodea A, Munteanu A, Jorgovan M, Mardale S, Dumitrascu VC, Șoica C.   +6 more
europepmc   +1 more source

Anthropogenic short-lived halogens increase human exposure to mercury contamination due to enhanced mercury oxidation over continents [PDF]

Xiao Fu, Xianyi Sun, Oleg Travnikov, Qinyi Li, Chuang Qin, Carlos A. Cuevas, Rafael P. Fernández, Anoop S. Mahajan, Shuxiao Wang, Tao Wang, Alfonso Saiz‐Lopez   +10 more
openalex   +1 more source

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

Key role of short-lived halogens on global atmospheric oxidation during historical periods.

Environ Sci Atmos
Bossolasco A, Fernandez RP, Li Q, Mahajan AS, Villamayor J, Barrera JA, Heard DE, Cuevas CA, Caram C, Szopa S, Saiz-Lopez A.   +10 more
europepmc   +1 more source

A dataset of chemical reaction pathways incorporating halogen chemistry. [PDF]

Sci Data
Lee M, Jeong J, Ashyrmamatov I, Ucak UV, Kim S, Lee J, Sim E.   +6 more
europepmc   +1 more source

Predicting Materials Thermodynamics Enabled by Large Language Model‐Driven Dataset Building and Machine Learning

Advanced Intelligent Systems, EarlyView.
Illustration of text data mining of rare earth mineral thermodynamic parameters with the large language model‐powered LMExt. A dataset is built with mined thermodynamic properties. Subsequently, a machine learning model is trained to predict formation enthalpy from the dataset.
Juejing Liu, Haydn Anderson, Noah I. Waxman, Vsevolod Kovalev, Byron Fisher, Elizabeth Li, Xiaofeng Guo   +6 more
wiley   +1 more source

Multimodal Modeling for Polymer Property Prediction and Decoupling of Structure-Property Relationship. [PDF]

Chem Bio Eng
Lv R, Han W, Zeng Z, He Y, Lei L, Li P, Zhang X.   +6 more
europepmc   +1 more source

Tunable Charge Transport Properties Through Precise π‐Stacking Modulation in Isostructural Porous Molecular Conductors

Angewandte Chemie, EarlyView.
An intrinsic structure–property relationship in through‐space conductive MOFs is investigated using a series of counterion‐free porous molecular conductors (PMC‐3) with carrier‐doped π‐stacked columns. The constant carrier density and halide‐dependent tunable π‐stacking geometry in PMC‐3 enable the discovery of a linear correlation between the lattice ...
Liyuan Qu, Hiroaki Iguchi, Kenta Ueno, Shinya Takaishi, Masahiro Yamashita, Chanel F. Leong, Deanna M. D'Alessandro, Takao Tsumuraya, Wakana Matsuda, Shu Seki, Ryotaro Matsuda   +10 more
wiley   +1 more source