Results 71 to 80 of about 1,493,686 (274)
Molecules, 2020 The [3+2] cycloaddition (32CA) reactions of diphenyl nitrilimine and phenyl nitrile oxide with (R)-carvone have been studied within the Molecular Electron Density Theory (MEDT). Electron localisation function (ELF) analysis of these three-atom-components
Mar Ríos-Gutiérrez +4 more
doaj +1 more source
Polarisation of Electron Density and Electronic Effects: Revisiting the Carbon–Halogen Bonds
Molecules, 2021 Electronic effects (inductive and mesomeric) are of fundamental importance to understand the reactivity and selectivity of a molecule. In this article, polarisation temperature is used as a principal index to describe how electronic effects propagate in ...
Sébastien Menant +6 more
doaj +1 more source
Advanced Functional Materials, EarlyView.A systematic review is conducted to assess the influence of electrode architecture across micro‐ to mesoscopic length scales on electron‐transfer pathways in electrocatalysis. We discuss the structure‐activity relationships in electrocatalytic applications, including resource recovery and environmental remediation, and provide cost‐effective, efficient
Manshu Zhao +6 more
wiley +1 more source
, 2016 DFT-Based Quantitative Prediction of Regioselectivity: Cycloaddition of Nitrilimines to Methyl ...
Alessandro Ponti (1573573) +1 more
core +1 more source
Advanced Functional Materials, EarlyView.A new class of sulfur‐free, oxygen‐bridged dibenzofuran‐based polymers is developed for ultrahigh‐refractive‐index applications. The rigid π‐extended architecture and enhanced molecular polarizability enable exceptional optical performance, combining refractive indices up to 1.848 with high Abbe numbers and full visible transparency. This work offers a
Hend A. Hegazy +5 more
wiley +1 more source
DFT-MF: Enhanced deepfake detection using mouth movement and transfer learning
, 2022 DFT-MF: Enhanced deepfake detection using mouth movement and transfer ...
ST Jafar (19503787) +4 more
core
Chitin‐Derived Carbon‐Metal Functional Materials
Advanced Functional Materials, EarlyView.Functional carbon materials are synthesized from combination of biopolymer (chitin) and iron precursors. The resultant material exhibits superior surface area and adsorptive properties compared to carbon materials synthesized directly from pure chitin.
Herry Fang +7 more
wiley +1 more source
DFT-Assisted Design of D–A Conjugated Polymers for Photocatalytic Reduction of Carbon Dioxide
, 2022 Renewable-energy-driven CO2 transformation to chemicals and fuels is promising but still challenging. Herein, with the help of a density functional theory (DFT) analysis of molecular orbital energies, a series of electron donor–acceptor (D–A) conjugated ...
Fengtao Zhang (1537132) +6 more
core +1 more source
Advanced Functional Materials, EarlyView.Carbon dots‐supported single‐atom catalysts provide a model platform for uncovering how coordination interactions regulate catalytic reactivity. Thiol binding at Ru‒N4 centers reshapes the reaction energy landscape of H2O2 activation, dynamically modulating ROS‐generation pathways through electronic‐structure perturbation.
Yihong Chen +11 more
wiley +1 more source