Quest and designing of organic molecular frameworks for efficient hole transport materials
Chemistry of Inorganic MaterialsAzaborine derivatives were investigated as hole-transporting materials (HTMs) by employing density functional theory (DFT) calculations. Marcus theory and Einstein relationship have also been used to investigate different properties of HTMs. We have also
Priya Singh, Aditya Kumar, Ajeet Singh
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Structure and electronic properties of substitutionally doped Cycloheptane molecule using DFT
Results in Physics, 2016 A density functional theory (DFT) has been carried out of the calculation molecular structure of Cycloheptane molecule (C7H14) with Gaussian 09 and Gaussian view 5.08 programs.
Rajaa K. Mohammad +3 more
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Unveiling substituent effects in [3+2] cycloaddition reactions of benzonitrile N-oxide and benzylideneanilines from the molecular electron density theory perspective [PDF]
, 2023 Asmita Mondal +2 more
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Photoswitchable Conductive Metal–Organic Frameworks
Advanced Functional Materials, EarlyView.A conductive material where the conductivity can be modulated remotely by irradiation with light is presented. It is based on films of conductive metal–organic framework type Cu3(HHTP)2 with embedded photochromic molecules such as azobenzene, diarylethene, spiropyran, and hexaarylbiimidazole in the pores.
Yidong Liu +5 more
wiley +1 more source
MoleculesThe molecular mechanism of the formation of 1,3-diaryl-5-nitropyrazoles via a CHCl3-elimination reaction was investigated using ωB97xD/6-31+G(d,p) (PCM) calculations. It was found that, regardless of the polarity of the reaction environment or the nature
Karolina Kula, Radomir Jasiński
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Transport in a fullerene terminated aromatic molecular device
Journal of Science: Advanced Materials and Devices, 2018 In this work, we propose fullerene molecule C20 as an anchor to fabricate a robust aromatic molecular junction. The electron transport properties of this fullerene terminated aromatic molecular device at zero bias and finite bias voltage are investigated
Rupan Preet Kaur, Derick Engles
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Advanced Functional Materials, EarlyView.Novel ferrocene derivatives (e.g., FcPhc2) are used as an ultrathin layer hole‐blocking layer, reducing hole injection from the Ag contact. This results in an ultralow noise spectral density of 1.2 × 10−14 A Hz−1/2, and a high specific detectivity of 8.1 × 1012 Jones at −0.5 V.
Eunyoung Hong +16 more
wiley +1 more source
Graph2Mat: universal graph to matrix conversion for electron density prediction
Machine Learning: Science and TechnologyThe electron density is a fundamental observable of an atomic system from which all ground-state properties can be computed. As a prediction target for machine learning (ML) models, electron density is often represented on a dense real space grid, which ...
Pol Febrer +5 more
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An ab initio and density functional theory study on neutral pterin radicals
Pteridines, 2015 The electronic structures of the five radicals resulting from homolytic elimination of one of the hydrogen atoms from the most stable tautomeric form of neutral pterin were investigated in gas phase as well as in aqueous solution.
Reibnegger Gilbert
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A Molecular Electron Density Theory Study of the Domino Reaction of N-Phenyl Iminoboranes with Benzaldehyde Yielding Fused Bicyclic Compounds. [PDF]
Molecules, 2023 Domingo LR +2 more
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