Energy Component Analysis for Electronically Excited States of Molecules: Why the Lowest Excited State Is Not Always the HOMO/LUMO Transition. [PDF]
J Chem Theory Comput, 2023 Kimber P, Plasser F.
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Advanced Materials, EarlyView.A dual‐additive electrolyte strategy is developed to address the hydrolysis of I+ in the aqueous electrolytes. The steric‐hindrance effect of TES− effectively shields I+ from nucleophilic attacks by hydroxyl groups, facilitating the reversible I−/I0/I+ conversion with four‐electron transfer.
Shuai Wang +8 more
wiley +1 more source
Gold-Caged Metal Clusters with Large HOMO−LUMO Gap and High Electron Affinity
, 2016 We report a series of isoelectronic gold-caged metal clusters, M@Au14 (M = Zr, Hf), and anion clusters, M@Au14- (M = Sc, Y), all having a calculated HOMO−LUMO gap larger than the well-known tetrahedral cluster Au20the 3D metal cluster with a very large ...
Xiao Cheng Zeng (1273674) +2 more
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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
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Advanced Materials, EarlyView.Molecularly engineered self‐assembled monolayers (SAMs) featuring extended conjugated terminals facilitate superior interfacial coupling with the organic solar cell active layer. By physically anchoring the local morphology, this design suppresses thermal degradation, allowing devices to operate at 85°C for 150 h before degrading to 90% of their ...
Gengxin Du +17 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
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Interface‐Engineered Binary Framework Composites: Advancing Porous Materials for Precision Medicine
Advanced Materials Interfaces, EarlyView.Binary framework composites integrate two complementary porous architectures into a unified platform, enabling multifunctional design, enhanced structural tunability, and improved physicochemical performance. By combining high surface area, ordered porosity, interfacial synergy, and versatile functionalization, these hybrid materials offer new ...
Navid Rabiee +3 more
wiley +1 more source
Chemically Doped Conductive Polymers for Wearable Health Monitoring
Advanced Materials Technologies, EarlyView.Among conductive polymers, poly(3,4‐ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS), polyaniline (PANI), and polypyrrole (PPy) are the most studied and applied. Chemical doping significantly boosts intrinsic conductivity and mechanical robustness.
Mengdi Zuo +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
A DFT study of vibrational spectra of 5-chlorouracil with molecular structure, HOMO-LUMO, MEPs/ESPs and thermodynamic properties. [PDF]
Polym Bull (Berl), 2023 Singh JS, Khan MS, Uddin S.
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