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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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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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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Frontier molecular orbitals (HOMO and LUMO) diagram.
, 2023 Frontier molecular orbitals (HOMO and LUMO) diagram.
Nobendu Mukerjee (12152507) +10 more
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Data in Brief, 2019 In this data article, M06-2X/6-31G(d) level optimized geometries of complexes of tyrosine conformers binding with graphene sheets are shown in top and side views with selected non-bonding distances.
Dalia Daggag +2 more
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Boron Nitride Nanotubes for Curcumin Delivery as an Anticancer Drug: A DFT Investigation
Applied Sciences, 2022 The electrical properties and characteristics of the armchair boron nitride nanotube (BNNT) that interacts with the curcumin molecule as an anticancer drug were studied using ab initio calculations based on density functional theory (DFT). In this study,
Suleiman Nafiu +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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