Results 121 to 130 of about 176,963 (294)
Hypervalent iodine-mediated cyclization of bishomoallylamides to prolinols
Beilstein Journal of Organic ChemistryA change in mechanism was observed in the hypervalent iodine-mediated cyclization of N-alkenylamides when the carbon chain between the alkene and the amide increased from two to three atoms.
Smaher E. Butt +3 more
doaj +1 more source
Fluoride‐Free Adhesives for Low Surface Energy Fluorinated Substrates
Advanced Functional Materials, EarlyView.A universal, fluoride‐free adhesive achieves a record 4.91 MPa bond strength on PTFE by leveraging amine/amide dipole–dipole interactions, without fluorinated components. This sustainable strategy overcomes the environmental and performance limits of PFAS‐based adhesives, enabling robust, eco‐conscious bonding across diverse materials.
Siqi Zheng +7 more
wiley +1 more source
Predicting Atomic Charges in MOFs by Topological Charge Equilibration
Advanced Functional Materials, EarlyView.An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi +2 more
wiley +1 more source
Calix-like molecules with outstanding optical properties designed based on the Aza- BODIPY molecule: a DFT study [PDF]
Mahvash Yarahmadi +2 more
openalex +1 more source
Chiral SURMOFs for Vibrational Circular Dichroism: Multiscale Modeling and Experimental Insights
Advanced Functional Materials, EarlyView.The use of solid‐state vibrational circular dichroism (VCD) for MOFs is still somewhat unexplored, and in this work, it is shown that chiral surface‐anchored MOFs (SURMOFs) grown on CaF2 provide an excellent platform for VCD. Experimental results are validated through multiscale modeling, showing strong agreement across multiple spectroscopic ...
Ana C. Fingolo +9 more
wiley +1 more source
Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study
Journal of Innovative Science and Engineering, 2017 Hydrogen molecule adsorption has been investigated on additional framework of Mg atom in DFT type zeolite by way of Density Functional Theory. The electronegativity, HOMO and LUMO energies chemical hardness, chemical potential, adsorption enthalpy and ...
Mehmet Ferdi FELLAH
doaj
On the sulfur doping of gamma-graphdiyne: A Molecular Dynamics and DFT study [PDF]
, 2020 Eliezer Fernando Oliveira +2 more
openalex +1 more source
Advanced Functional Materials, EarlyView.This study presents a new hole transporting material (HTM) mechanism for self‐assembled monolayers in near‐infrared organic photodetectors. The formation of zwitterions induces a strong electric field that significantly increases the work function of HTM‐coated indium tin oxide substrates. The devices exhibit low dark current and noise, along with high
Jiyoung Shin +9 more
wiley +1 more source
Advanced Functional Materials, EarlyView.The catalytic valorization of biomass represents an essential approach for achieving sustainable chemical production, with formic acid (FA) being recognized as a valuable platform chemical for hydrogen storage and environmentally friendly synthetic applications.
Yiqi Geng +6 more
wiley +1 more source
Popular Integration Grids Can Result in Large Errors in DFT-Computed Free Energies
, 2019 Andrea N. Bootsma, Steven E. Wheeler
openalex +1 more source