Results 91 to 100 of about 113 (110)
Supramolecular Host‐Guest Complexation Dynamics by Cost‐Efficient Electronic Structure Methods
Chemistry – A European Journal, EarlyView.We present a cost‐effective multilevel workflow for the kinetic profiling of host–guest systems, illustrated with cucurbit[6]uril and alkylammonium cations. The method combines rapid docking and reaction path searches at the semi‐empirical level, with refinement of the results using modern density functional theory, accurately reproducing experiment ...
Thomas Gasevic +6 more
wiley +1 more source
Chemistry – A European Journal, EarlyView.Three 2‐phosphinophenylaluminum dichloride complexes were synthesized and characterized as novel intramolecular FLPs. These FLP systems exhibit high Lewis acidity and effectively activate challenging substrates including aliphatic ketones, imines, and esters. DFT analysis revealed that strain release and Al–P dynamics govern their reactivity. Abstract (
Yoshihiro Nishimoto +2 more
wiley +1 more source
Decoupling Redox Potentials and Excited State Energies in Substituted Chromium(III) Chromophores
Chemistry – A European Journal, EarlyView.Redox and excited state properties of organic and precious metal CT photocatalysts are strongly entangled. In contrast, redox potentials of polypyridine chromium(III) complexes, that feature purely metal‐centered SF states, are selectively tuned by incremental substituent effects of the CF3 group, while excited state energies and lifetimes remain ...
Steven Sittel +6 more
wiley +1 more source
Three‐Step Synthesis Toward Fluorene‐Based Non‐Fused‐Ring Acceptors for Organic Solar Cells
Chemistry – A European Journal, EarlyView.Applying a simple three step synthesis strategy leads to two fluorene‐based non‐fused‐ring electron acceptors, FHM‐Cl and FHM‐F for organic solar cells. The chlorinated variant delivers markedly higher efficiency due to broader light harvesting and favorable molecular packing, resulting in improved charge transport and reduced recombination losses ...
Virginia Lafranconi +10 more
wiley +1 more source
A Short‐Cut Design Approach to Evaluate Reboiler Designs in Vapor Recompression Scenarios
Chemie Ingenieur Technik, EarlyView.A short‐cut model framework that incorporates mechanical vapor recompression (MVR) requirements into reboiler design is presented, which is particularly beneficial during early process development with limited data or initial feasibility assessments.
Franziska Lais +2 more
wiley +1 more source
The Canadian Journal of Chemical Engineering, EarlyView.The contaminant removal performance of a conventional coagulant, alum, and alternative coagulants, aluminium chlorohydrate (ACH) and ACH + pDADMC, are compared in challenging wastewater treatment conditions (pH >7.8). The interactions of each coagulant with a negatively charged surface are depicted based on quartz crystal microbalance with dissipation ...
Sinan Abi Farraj +3 more
wiley +1 more source
The Canadian Journal of Chemical Engineering, EarlyView.Abstract Biostimulants are increasingly used in agriculture to promote plant growth, improve stress tolerance, and support sustainable farming practices. One common method of production is chemical hydrolysis of protein‐rich waste, such as tannery by‐products, offering an economical and eco‐friendly alternative to conventional raw materials.
Karel Kolomazník +3 more
wiley +1 more source
Deep Underground Science and Engineering, EarlyView.This study highlights that with the static and time‐dependent evolution of slip versus dilation tendency parameter space, structurally controlled deep geothermal systems can be selected within areas of higher permeability and lower seismic hazard. Abstract Faults play a vital role in the Earth's hydraulic system by facilitating fluid flow when dilating
Michal Kruszewski +4 more
wiley +1 more source
Dynamic response at the terminus of oblique intersecting joints subjected to stress waves
Deep Underground Science and Engineering, EarlyView.This study derives the propagation equation for stress waves impinging upon nonlinear oblique intersecting joints. It analyzes the dynamic response at the terminus of nonlinear oblique intersecting joints subjected to stress waves. Abstract To investigate the dynamic response at the terminus of oblique intersecting joints subjected to stress waves, a ...
Gang Hu +4 more
wiley +1 more source
EcoEnergy, EarlyView.An overview of grain boundary engineering in the field of electrocatalysis. ABSTRACT Key electrocatalytic reactions such as HER, OER, ORR, CO2RR, and NRR offer promising routes for storing renewable energy as chemical fuels. However, their widespread application is constrained due to the lack of highly active and stable catalysts. Grain boundaries (GBs)
Jingyu Gao +8 more
wiley +1 more source