Results 11 to 20 of about 52,908 (293)
Single excitation energies obtained from the ensemble HOMO-LUMO gap: exact results and approximations [PDF]
, 2022 In calculations based on density functional theory, the "HOMO-LUMO gap" (difference between the highest occupied and lowest unoccupied molecular orbital energies) is often used as a low-cost, ad hoc approximation for the lowest excitation energy. Here we
Stephen, Dale +3 more
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A Gaussian process regression (GPR) quest to predict HOMO-LUMO energy [PDF]
, 2023 Machine learning methods employ statistical algorithms and pattern recognition techniques to learn patterns and make predictions based on statistical patterns.
MANJEET, BHATIA
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Excited-state energy component analysis for molecules - Why the lowest excited state is not always the HOMO-LUMO transition [PDF]
, 2023 The ability to tune excited-state energies is crucial to many areas of molecular design. In many cases this is done based on the energies of the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbitals.
Patrick, Kimber, Felix, Plasser
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Cyano-Substituted Perylene Diimides with Linearly Correlated LUMO Levels
, 2016 A series of nonbay region cyano-substituted tetrachloroperylene diimides with tunable LUMO energy levels from −4.21 to −4.64 eV were developed. The excellent linear correlation between LUMO energy levels and the number of cyano groups indicated that the
Chengyi Xiao (1731832) +3 more
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LUMO-Mediated Se and HOMO-Mediated Te Nanozymes for Selective Redox Biocatalysis
, 2023 Selenium (Se) and tellurium (Te) nanomaterials with novel chain-like structures have attracted widespread interest owing to their intriguing properties.
Menglu Jiao +37 more
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Jurnal Kimia Sains dan Aplikasi, 2020 Two potential compounds as an n-Type organic thin-film transistor (OTFT) from benzodithiophene (BDT) derivatives have been synthesized and characterized. BDT was chosen as the core because it has π-conjugated bonds, rigid structures, and planar.
Mokhamat Ariefin +1 more
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Orbital: The Electronic Journal of Chemistry, 2012 The structural and electronic properties of inclusion or interconnection between NT and PVC were studied by quantum semiepirical approximation method using (PM3) self-consistent ?eld molecular orbital method.
Assad Kareen Edaan
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Acyclic molecules with greatest HOMO–LUMO separation [PDF]
, 1999 In this paper, the acyclic Kekulean molecules with greatest HOMO–LUMO separation are determined.
Chang An +3 more
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Computational screening of chemical properties of molecule based on DFT Homo & Lumo through python tool. [PDF]
, 2023 Computational chemistry software designed to compute the chemical properties of compounds falls under the category of dry research. The computational calculation of chemicals is a broad term.
Muhammad, Aziz
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Molecules, 2022 Metal–organic framework (MOF) films are essential for numerous sensor and device applications. However, metal-organic framework materials have poor machinability due to their predominant powder-like nature, and their presence as the active layer in a ...
Jinlong Mu +7 more
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