Results 131 to 140 of about 24,143 (264)

Exploring nonstatistical dynamic effects in exothermic organic reactions

Two organic systems have been selected for the study ofnonstatistical dynamic effects using a combination of computational and lab based techniques. Chapters one and two provide an introduction to nonstatistical dynamics and computational methodology respectively.
openaire  

A Machine Learning Perspective on the Brønsted–Evans–Polanyi Relation in Water‐Gas Shift Catalysis on MXenes

Advanced Intelligent Discovery, EarlyView.
Machine learning predicts activation energies for key steps in the water‐gas shift reaction on 92 MXenes. Random Forest is identified as the most accurate model. Reaction energy and reactant LogP emerge as key descriptors. The approach provides a predictive framework for catalyst design, grounded in density functional theory data and validated through ...
Kais Iben Nassar, Tiago L. P. Galvão, José D. Gouveia, José R. B. Gomes   +3 more
wiley   +1 more source

Bis(silylene)‐Mediated N═N Bond Scission of Diazo Compounds

Angewandte Chemie, EarlyView.
The carborane‐based bis(silylene) enables unprecedented N═N bond scission in diazodiarylmethanes. While xanthene‐ and aniline‐based scaffolds promote end‐on addition with partial N═N activation, the carborane‐based variant uniquely achieves complete N═N bond scission of Ar2C═N═N compounds, resulting in isolable disilicon nitride imino species.
Yun Xiong, Shenglai Yao, Matthias Driess
wiley   +2 more sources

Computational analysis of MHD ternary hybrid nanofluid flow with thermochemical reactions through a porous medium on a rotating stretching sheet. [PDF]

Discov Nano
Sadiya AB, Sucharitha G.
europepmc   +1 more source

Multi‐Property Machine Learning Models to Accelerate the Transition Toward Bio‐Based Emulsion Polymers

Advanced Intelligent Discovery, EarlyView.
A machine learning framework simultaneously predicts four critical properties of monomers for emulsion polymerization: propagation rate constant, reactivity ratios, glass transition temperature, and water solubility. These tools can be used to systematically identify viable bio‐based monomer pairs as replacements for conventional formulations, with ...
Kiarash Farajzadehahary, Nicholas Ballard   +1 more
wiley   +1 more source

One‐Pot Amidation/C─H Halogenation by an Efficient Electrochemical Cascade

Angewandte Chemie, EarlyView.
A sustainable electrochemical cascade enables the one‐pot synthesis of regioselectively halogenated N‐aryl amides from readily available amines and acyl halides under mild conditions. The method merges amidation and C─H halogenation in a single operational step, delivering broad substrate scope, high selectivity, and scalability, and provides an ...
Sudipta Ponra, Ruzal Sitdikov, Hasil Aman, Alyssio Calis, Gergely Laczkó, Virgile Rouffeteau, Maxime R. Vitale, Imre Pápai, Oscar Verho   +8 more
wiley   +2 more sources

An investigation of critical parameters on spontaneous combustion for lithium-ion battery using bifurcation theory. [PDF]

Sci Rep
Wang H, Chan Y.
europepmc   +1 more source

Thermometric Based‐Microswimmers with Chemical and Optical Engines

Advanced Intelligent Systems, EarlyView.
Temperature sensing at small scales is typically performed using passive luminescent particles. Here, an alternative approach is demonstrated by integrating upconversion thermometry into self‐propelled microswimmers powered by chemical fuels or light. This strategy offers a step toward dynamic thermal sensing at the microscale, relevant to both lab‐on ...
João M. Gonçalves, Katherine Villa
wiley   +1 more source

Intrinsically Safe Optical Fiber Hydrogen Sensor Using Pt-SiO₂ Coated Long-Period Fiber Grating. [PDF]

Nanomaterials (Basel)
Zhang X, Guo L, Wei X, Mao F, Liang Y, Wang J, Peng W.   +6 more
europepmc   +1 more source

 Electrokinetic blood flow of Carreau ternary nanofluids in stenotic arteries with thermal reactions under CC heat flux for therapy. [PDF]

Sci Rep
Riasat S, Iqbal S, Hina S, Ghachem K, Eladeb A, Hassen W, Kolsi L.   +6 more
europepmc   +1 more source