Acyclic molecules with greatest HOMO–LUMO separation [PDF]
Discrete Applied Mathematics, 1999 zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Zhang, FJ, An, C
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Estimation of the HOMO-LUMO Separation [PDF]
Croatica Chemica Acta, 1980 Bounds and approximate topological formulas are derived for the -HOMO-LUMO separation of alternant and non-alternant conjugated hydrocarbons and heteroconjugated systems.
Graovac, A., Gutman, I.
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On the HOMO-LUMO Separation in Fullerenes [PDF]
Croatica Chemica Acta, 1993 The isumers uf a given fullerene C„ cuuld be divided into subsets, each characterized by two numbers, p and q. The former denotes the number of bonds shared by two fused pentagons and the latter denotes the number of vertices being common to the triplets of pentagons.
Babić, D., Graovac, A., Trinajstić, N.
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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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Tuning the HOMO Energy of the Triarylamine Molecules with Orthogonal HOMO and LUMO Using Functional Groups [PDF]
, 2023 Tuning the HOMO and LUMO energy strategically of triphenylamine derivatives plays an important role towards understanding and design of high performance organic photovoltaics.
Lichang, Wang +5 more
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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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MIS FTALOSIANIN KOMPLEKSIDAGI IZOINDOL LIGANDINING HOMO-LUMO TAHLILI
Ligand molekulasining elektron zichligi taqsimoti, HOMO-LUMO energiya oralig‘i, dipol momenti, elektrostatik potensial yuzalari hamda reaktivlik indekslari aniqlanib, ularning kompleksning umumiy barqarorligiga ta’siri tahlil etildi. Tadqiqot natijalari mis ionining koordinatsion muhitdagi elektronik roli va ligand bilan o‘zaro ta’sirini chuqur ...
SHUKUROV, DILMUROD +2 more
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Vietnam Journal of Science, Technology and Engineering, 2023 In this study, the molecular structure, vibrational frequencies, and atom-in-molecule (AIM) analysis of the benzoic acid monomer and dimer were investigated.
Tan Trung Truong +4 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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