Results 11 to 20 of about 115,198 (295)
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.
openaire +3 more sources
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
core +3 more sources
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
core +1 more source
Crystals, 2022 Benzothiazole analogs are very interesting due to their potential activity against several infections. In this research, five benzothiazole derivatives were studied using density functional theory calculations.
Adeel Mubarik +9 more
doaj +1 more source
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
core +1 more source
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
core +1 more source
Accurate GW frontier orbital energies of 134 kilo molecules
Scientific Data, 2023 HOMO and LUMO energies are critical molecular properties that typically require high accuracy computations for practical applicability. Until now, a comprehensive dataset containing sufficiently accurate HOMO and LUMO energies has been unavailable.
Artem Fediai +4 more
doaj +1 more source
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
doaj +1 more source
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
core +1 more source
Frontier molecular orbitals (HOMO and LUMO) diagram. [PDF]
, 2023 Frontier molecular orbitals (HOMO and LUMO) diagram.
Nobendu Mukerjee (12152507) +10 more
core +1 more source