Azaporphyrinoid‐Based Photo‐ and Electroactive Architectures for Advanced Functional Materials
Advanced Materials, EarlyView.A long‐standing collaboration between the Torres and Guldi groups has yielded diverse azaporphyrinoid‐based donor‐acceptor nanohybrids with promising applications in solar energy conversion. This conspectus highlights key molecular platforms and structure‐function relationships that govern light and charge management, supporting the rational design of ...
Jorge Labella +3 more
wiley +1 more source
Homo-lumo energy gap analysis of alkyl viologen with a positively charged aromatic ring
, 2010 In order to confirm the effects of positive charges of alkyl viologens (CnVCn, n = 3, 5, 7 and 9) with aromatic rings, the changes in the HOMO-LUMO energy gap have been studied using the cyclic-voltammetry, the UV-visible spectra, and the calculations of
H K Shin +4 more
core
DEPENDENCE OF HOMO–LUMO GAP OF DNA BASE PAIR STEPS ON TWIST ANGLE: A DENSITY FUNCTIONAL APPROACH
, 2018 Electronic structure calculations of all 10 unique base pair (bp) steps have been calculated to study the interaction energies of the bp steps, density of states (DOS), projected density of states (pDOS) using the density functional theory (DFT).
Mukherjee, Sanchita, +7 more
core +1 more source
Energetic Offset in Organic Solar Cells‐ Importance, Confusion and Outlook
Advanced Materials, EarlyView.Energetic offsets in organic solar cells (OSCs) remain a subject of debate due to measurement‐ and lab‐dependent discrepancies. This Perspective clarifies the physical origins of these variations and identifies temperature‐dependent electro‐optical methods as a reliable approach to obtain consistent offset values.
Nakul Jain +5 more
wiley +1 more source
Kinetic Study of Reaction between Allyl Compounds of Mg and Ethylene: Computational Investigation [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2017 The reactions of propenyl magnesium halides with ethylene were studied using ab initio calculations. The structure of the transition state and the ground state were evaluated and obtained the structural properties, theoretical thermodynamic and kinetic ...
Elahe Rajaeian, Avat (Arman) Taherpour
doaj
Highly efficient electrochemiluminescence of quinoline and isoquinoline in aqueous solution
Electrochemistry Communications, 2019 This paper reports for the first time the strong cathodic electrochemiluminescence (ECL) behavior of quinoline, isoquinoline and their derivatives in aqueous solution with K2S2O8 as coreactant. The effects of K2S2O8 concentration, pH and scan rate on the
Xiangxiang Qin +3 more
doaj +1 more source
Role of the Recombination Zone in Organic Light‐Emitting Devices
Advanced Materials, EarlyView.This review summarizes the critical role of the recombination zone in organic light‐emitting diodes (OLEDs). We highlight that broadening the recombination zone in OLEDs based on emissive layers with balanced charge transport and high photoluminescence quantum yields provides a promising route toward achieving both long operational lifetime and high ...
Yungui Li, Karl Leo
wiley +1 more source
2D MOF with Intrinsic Porosity for Colorimetric Volatile Organic Compounds (VOCs) Detection
Advanced Materials, EarlyView.An uncommon 2D MOF with intrinsic in‐plane porosity that can be mechanically exfoliated undergoes a distinct and reversible colour change upon exposure to various volatile organic compounds. ABSTRACT In this work, we report an uncommon 2D metal–organic framework (MOF) with intrinsic in‐plane porosity that undergoes a distinct and reversible colour ...
Sergio R. Gamarra +4 more
wiley +1 more source
Determination of the Chemical Potential and HOMO/LUMO Orbitals in Density Purification Methods
, 2006 Several density purification methods have been proposed to achieve linear scaling in Hartree-Fock and Kohn-Sham calculations. However, only the density is found, while in the traditional diagonalization method the orbitals are also obtained.
Rubensson, Emanuel H. +4 more
core +1 more source
Engineering Small HOMO–LUMO Gaps in Polycyclic Aromatic Hydrocarbons with Topologically Protected States [PDF]
Nano LettersTopological phases in laterally confined low-dimensional nanographenes have emerged as versatile design tools that can imbue otherwise unremarkable materials with exotic band structures ranging from topological semiconductors and quantum dots to intrinsically metallic bands.
Kaitlin Slicker +7 more
openaire +3 more sources