Results 81 to 90 of about 26,762 (251)

High‐Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation

Advanced Science, EarlyView.
ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan, Tian Zhang, Jiawei Dong, Yubao Xie, Kaifeng Zhong, Wei Guan, Haiqiao Wei, Changcheng Fu, Yaqiong Su   +8 more
wiley   +1 more source

2-Chlorophenyl Zinc Bromide: A Convenient Nucleophile for the Mannich-Related Multicomponent Synthesis of Clopidogrel and Ticlopidine

Molecules, 2010
A methodological study devoted to the Mannich-like multicomponent synthesis of the antiplatelet agent (±)‑clopidogrel (7) and the ethyl ester analogue 6 is described.
Isabelle Aillaud, Caroline Haurena, Erwan Le Gall, Gino Ricci, Thierry Martens   +4 more
doaj   +1 more source

Fundamentals of Thermal Transport and Energy Conversion in Ultra‐High Temperature Ceramics: From Microscale Mechanisms to Macroscopic Properties

Advanced Science, EarlyView.
This review critically examines thermal transport and radiative properties of ultra‐high temperature ceramics for hypersonic flight, advanced nuclear systems, and next‐generation energy conversion devices. It explores phonon–photon–electron interactions, microstructural engineering, thermoelectric conversion, and machine learning‐accelerated multiscale
Zhipeng Pei, Yue Li, Jiayu Xing, Yue Zhu, Ru Zhang, Huan Wu, Zihao Qin, Gang Pei, Man Li   +8 more
wiley   +1 more source

Decarboxylation-Driven Double Annulations: Innovative Multi-Component Reaction Pathways

Molecules
A concerted five-component reaction strategy has been developed, featuring double [3+2] cycloadditions utilizing aspartic acid. This approach provides valuable insights into mechanistic pathways, allowing for the distinction between concerted and ...
Desheng Zhan, Gang Yang, Tieli Zhou, Sashirekha Nallapati, Xiaofeng Zhang   +4 more
doaj   +1 more source

One-Pot Solvent-Free Three-Component Synthesis of Conjugated Enaminones Containing Three Alkyl Carboxylate Groups

Journal of Chemistry, 2013
An effective, one-pot, multicomponent, and solvent-free reaction for synthesis of conjugated enaminones containing three alkyl carboxylate groups is described. The reaction of primary amine, alkyl acetoacetate, and dialkyl acetylenedicarboxylate obtained
N. Zohreh, A. Alizadeh, M. Babaki
doaj   +1 more source

Data‐Driven Modeling of Composition–Processing–Microstructure Relations for Recycled Aluminum Cast Alloys

Advanced Science, EarlyView.
Interpretable machine learning reveals how composition and processing govern the formation and microstructural burden of Fe‐rich intermetallic compounds in recycled Al–Si–Fe–Mn alloys. By separating morphology selection from morphology‐conditioned burden partitioning, this framework shows that identical Fe contents can yield different intermetallic ...
Jaemin Wang, Waleed Mohammed, Dierk Raabe   +2 more
wiley   +1 more source

Studies on the Synthesis of DMAP Derivatives by Diastereoselective Ugi Reactions

Molecules, 2011
Diastereoselective Ugi reactions of DMAP-based aldehydes with α-amino acids and tert-butyl isocyanide were examined. The reactions of 4-(dimethylamino)-2-pyridine-carboxaldehyde with various α-amino acids afforded 2-substituted DMAP derivatives with low ...
Koichi Mitsudo, Seiji Suga, Hiroki Mandai, Shunsuke Irie   +3 more
doaj   +1 more source

Construction of Sabatier Volcanoes for CO2 Hydrogenation to C1‐2 Oxygenates Using Data‐Efficient Machine Learning

Advanced Science, EarlyView.
A new data‐efficient framework combining DFT calculations, a neural network model, and automated graph analysis of catalytic reaction networks is proposed and applied to CO2 hydrogenation on transition metal nanoparticles. The analysis shows how efficient C2 oxygenate production requires a balance between CHx formation, C–C coupling, protonation, and ...
Mikhail V. Polynski, Sergey M. Kozlov
wiley   +1 more source

Multicomponent Reactions [PDF]

Synthesis, 2006
V. Nair, K. V. Radhakrishnan
openaire   +2 more sources

Molecular Engineering Mediated Interfacial Assembly as an Artificial Extracellular Matrix Remolds Bacteria With Enhanced Abiotic Resilience

Advanced Science, EarlyView.
A biomimetic artificial extracellular matrix is assembled directly on Pseudomonas fluorescens by co‐assembling amyloid‐like lysozyme and alginate at the cell surface. This conformal nanocoating acts as both a hydration buffer and a physiological priming layer, markedly enhancing desiccation tolerance, seed adhesion, storage stability, and biocontrol ...
Yuanyuan Wang, Zili Jia, Yang Li, Qitao Wang, Shuai Hou, Lei Liu   +5 more
wiley   +1 more source