Results 11 to 20 of about 89,778 (250)

Acyclic molecules with greatest HOMO–LUMO separation

Discrete Applied Mathematics, 1999
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Zhang, FJ, An, C
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Engineering the HOMO–LUMO gap of indeno[1,2-b]fluorene [PDF]

Journal of Materials Chemistry C, 2022
The insertion of phenyl acetylenes at the reactive positions of indeno[1,2-b]fluorene leads to tune its optoelectronic and magnetic properties. Furthermore, its single-molecule conductance has been investigated for the first time.
Raquel Casares, Álvaro Martínez-Pinel, Sandra Rodríguez-González, Irene R. Márquez, Luis Lezama, M. Teresa González, Edmund Leary, Víctor Blanco, Joel G. Fallaque, Cristina Díaz, Fernando Martín, Juan M. Cuerva, Alba Millán   +12 more
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Estimation of the HOMO-LUMO Separation

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

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

, 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, Leeor, Kronik, Zahed, Hashimi, Tim, Gould   +3 more
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Tuning the HOMO Energy of the Triarylamine Molecules with Orthogonal HOMO and LUMO Using Functional Groups

, 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, Xueqin, Zhou, Junpeng, Zhuang, Tianyang, Wang, Noel, Amaro, Thomas, Testoff   +5 more
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A Gaussian process regression (GPR) quest to predict HOMO-LUMO energy

, 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

, 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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Assessment of electroencephalography modification by antipsychotic drugs in patients with schizophrenia spectrum disorders using frontier orbital theory: A preliminary study

Neuropsychopharmacology Reports, 2023
Aim Schizophrenia is characterized by an abnormality in electroencephalography (EEG), which can be affected by antipsychotic drugs. Recently, the mechanism underlying these EEG alterations in schizophrenia patients was reframed from the perspective of ...
Takashi Ozaki, Koichiro Mikami, Atsuhito Toyomaki, Naoki Hashimoto, Yoichi M. Ito, Ichiro Kusumi   +5 more
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Deep learning for development of organic optoelectronic devices: efficient prescreening of hosts and emitters in deep-blue fluorescent OLEDs

npj Computational Materials, 2022
The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, which are key factors in optoelectronic devices, must be accurately estimated for newly designed materials.
Minseok Jeong, Joonyoung F. Joung, Jinhyo Hwang, Minhi Han, Chang Woo Koh, Dong Hoon Choi, Sungnam Park   +6 more
doaj   +1 more source