Results 51 to 60 of about 258,611 (317)
Open Chemistry, 2022 Two new copper(ii) complexes [CuL1] (1) and [CuL2] (2) derived from azo-based ligands 2-hydroxy-5-p-tolylazo-benzaldehyde (HL1) and 1-(2-hydroxy-5-p-tolylazo-phenyl)-ethan-one (HL2) were synthesized.
Tripathi Mamta +12 more
doaj +1 more source
, 2022 Excited-state absorption (ESA) spectra of π-conjugated compounds are frequently calculated by (quadratic response) time-dependent density functional theory, (QR) TD-DFT, often giving a reasonable representation of the experimental results despite the ...
Begoña Milián-Medina (1295832) +4 more
core +1 more source
An Experimental High‐Throughput Approach for the Screening of Hard Magnet Materials
Advanced Engineering Materials, EarlyView.An entire workflow for the high‐throughput characterization and analysis of compositionally graded magnetic films is presented. Characterization protocols, data management tools and data analysis approaches are illustrated with test case Sm(Fe, V)12 based films.
William Rigaut +16 more
wiley +1 more source
Electrochemical Deposition of Copper on Epitaxial Graphene
Applied Sciences, 2020 Understanding the mechanism of metal electrodeposition on graphene as the simplest building block of all graphitic materials is important for electrocatalysis and the creation of metal contacts in electronics.
Ivan Shtepliuk +2 more
doaj +1 more source
Partition-DFT on the water dimer [PDF]
The Journal of Chemical Physics, 2017 As is well known, the ground-state symmetry group of the water dimer switches from its equilibrium Cs-character to C2h-character as the distance between the two oxygen atoms of the dimer decreases below RO–O∼2.5 Å. For a range of RO–O between 1 and 5 Å, and for both symmetries, we apply Partition Density Functional Theory (PDFT) to find the unique ...
Gómez, Sara +3 more
openaire +3 more sources
DFT-calculated and experimental Raman and SERS spectra of melamine.
, 2016 The Raman spectra calculated by DFT (black, 1000×) and corresponding bulk Raman (red) and SERS (blue) spectra of melamine. Spectra are normalized to the most intensive peaks and offset for clarification.
Yue Yao (421960) +5 more
core +1 more source
Precipitation Simulations of the O‐Phase in Ti2AlNb Alloys Processed by Laser Powder Bed Fusion
Advanced Engineering Materials, EarlyView.Simulated and experimental evolution of the O‐phase volume fraction during postprocessing of a Ti‐21Al‐25Nb (at.%) alloy processed by laser powder bed fusion. With results of sensitivity to input parameters from a thorough and quantified analysis, the interfacial energy matrix/precipitate is the most relevant input parameter for the simulation of the O‐
Silvana Tumminello +7 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
Enhancing Low‐Temperature Performance of Sodium‐Ion Batteries via Anion‐Solvent Interactions
Advanced Functional Materials, EarlyView.DOL is introduced into electrolytes as a co‐solvent, increasing slat solubility, ion conductivity, and the de‐solvent process, and forming an anion‐rich solvent shell due to its high interaction with anion. With the above virtues, the batteries using this electrolyte exhibit excellent cycling stability at low temperatures. Abstract Sodium‐ion batteries
Cheng Zheng +7 more
wiley +1 more source