Results 51 to 60 of about 115,198 (295)
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
DFT calculated HOMO, LUMO energies, Ionisation potentials (Ip) and Electron affinity (EA) of studied aryldimesityl borane(DMB) derivative calculated. [PDF]
, 2014 aΔ(HOMO) = E(HOMO DMB derivative) – E(HOMODMB),bΔ(LUMO) = E(LUMO DMB derivative) – E(HOMODMB),cIp = E+(G)0- E0(G)0 and dEA(eV) = E-(G)0- E0(G)0.DFT calculated HOMO, LUMO energies, Ionisation potentials (Ip) and Electron affinity (EA) of studied ...
Altaf Hussain Pandith (625477) +1 more
core +1 more source
Some quantum chemical study on the structural properties of three unsymmetrical Schiff base ligands
Bulletin of the Chemical Society of Ethiopia, 2014 In this studythree Schiff base ligands derived of 2-hydroxybenzaldehyde: H2L1, H2L2 and H2L3 have been subjected to theoretical studies by using density functional theory (DFT) calculations.
I. Sheikhshoaie, V. Saheb, P. Iranmanesh
doaj +1 more source
Electro-physical properties of GaAs nanoscopic clusters
Chemical Physics Impact, 2022 The electric current through the Cu-GaAs-Cu nanoclusters and their quasi-bandgap widths (HOMO-LUMO differences) are calculated. The ab initio electron propagator theory (Green-Keldysh functions formalism) is implemented for the calculations (that has ...
Aleksey A. Kletsov +3 more
doaj +1 more source
Indolo‐Fused MR‐TADF Materials and their Application in Organelle‐Targeted Bioimaging
Advanced Functional Materials, EarlyView.Using indolo‐fusion and sulfur bridging, four multi‐resonance thermally activated delayed fluorescent (MR‐TADF) materials are reported based on the quinolino[3,2,1‐de]acridine‐5,9‐dione (QAO) framework. Functionalization of these dyes with phosphonium groups enables cellular imaging with mitochondrial targeting in glassy organic nanoparticles ...
Sushil Sharma +5 more
wiley +1 more source
Jurnal Kimia Sains dan Aplikasi, 2019 The theoretical study of the use of cyano acid derivatives as electron acceptor groups in pelargonidin as a dye compound in sensitized solar cells (DSSC) was successfully carried out.
Muhamad Imam Muslim, Sudarlin Sudarlin
doaj +1 more source
A DFT Study on Electronic and Structural Properties of Graphene Nanoribbons [PDF]
Журнал нано- та електронної фізики, 2016 We carry out quantum chemistry calculations on armchair graphene nanoribbons (AGNRs) using density-functional theory. PVE/SVP results for the dependence of energies of the highest occupied (HOMO) and lowest unoccupied molecular orbitals (LUMO) as well as
I.K. Petrushenko
doaj +1 more source
Advanced Functional Materials, EarlyView.The design of intrinsically robust stretchable semiconducting polymers was achieved through OTBS‐mediated post‐functionalization of PDPP2T side chains with UPy units, generating dual hydrogen‐bonding motifs comprising weaker urethane linkages and strong quadruple UPy interactions along the long alkyl side chain, which is crucial for achieving desirable
Dinda Bazliah +7 more
wiley +1 more source
Advanced Functional Materials, EarlyView.Highly luminescent chiral manganese halide crystals are synthesized using chiral ligands, and they exhibit dissymmetry factors up to 1.4 × 10−2 and show X‐ray detection scintillation capability with a light yield of 43 380 photons/MeV and a low detection limit of 0.05198 µGyair·s−1.
Yue Han +9 more
wiley +1 more source
Charge Generation and Recombination Pathways in All‐Polymer Bulk Heterojunction Solar Cells
Advanced Functional Materials, EarlyView.Multimodal spectroscopy and device analysis reveal how field‐dependent charge generation, transport limitations, and non‐geminate recombination govern performance losses in all polymer solar cells. The results identify the key processes controlling charge extraction and recombination, providing insights for the design of more efficient all‐polymer ...
Shahidul Alam +17 more
wiley +1 more source