Advanced Materials, EarlyView.The energetic offset between the donor and the acceptor components in organic photoactive layers is central to the tradeoff between photovoltage and photocurrent losses. This Perspective covers the most important issues surrounding this topic in non‐fullerene acceptor blends, from the difficulty of accurately determining state energies and driving ...
Dieter Neher, Manasi Pranav
wiley +1 more source
Estimation of the HOMO-LUMO Separation [PDF]
, 1980 Bounds and approximate topological formulas are derived for the -HOMO-LUMO separation of alternant and non-alternant conjugated hydrocarbons and heteroconjugated ...
Gutman, I., Graovac, A.
core +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
Organic Materials of Tomorrow: Horizons of Artificial Intelligence
Advanced Materials, EarlyView.This review examines machine learning techniques accelerating the discovery of organic semiconductors by linking molecular structure to properties. Key methods include graph neural networks, generative models, and active learning. Applications to organic photovoltaics demonstrate practical impact.
Harold Mena +3 more
wiley +1 more source
Clarifying the Adsorption of Triphenylamine on Au(111): Filling the HOMO-LUMO Gap. [PDF]
J Phys Chem C Nanomater Interfaces, 2022 Zhang T +13 more
europepmc +1 more source
Linking the HOMO-LUMO gap to torsional disorder in P3HT/PCBM blends
, 2015 The electronic structure of [6,6]-phenyl C61 butyric acid methyl ester (PCBM), poly(3-hexylthiophene) (P3HT), and P3HT/PCBM blends is studied using soft X-ray emission and absorption spectroscopy and density functional theory calculations.
Savva, Achilleas +6 more
core
Why Is the Mechanism Underlying the Chiral‐Induced Selectivity Effect Still Challenging?
Advanced Materials, EarlyView.The chiral‐induced spin selectivity (CISS) effect is observed in many experimental configurations and for different materials. However, there are theoretical challenges in attempting to explain those results. A qualitative framework for explaining all the results is presented.
Ron Naaman, Yossi Paltiel
wiley +1 more source
Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules. [PDF]
J Cheminform, 2022 Choi JY +4 more
europepmc +1 more source
Phase Engineering of Atomically Precise Nanoclusters (APNCs) of Gold and Beyond
Advanced Materials, EarlyView.Engineering the structural phase of materials is of paramount importance for both fundamental research and practical applications. In this Review, we summarize the recent progress in controlling the phases of atomically precise nanoclusters (APNCs) of gold, silver and copper, as well as bimetallic systems. The phase‐enabled material properties of APNCs
Yitong Wang +4 more
wiley +1 more source