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Functional Group Effects on the HOMO–LUMO Gap of g-C3N4 [PDF]

Nanomaterials, 2018
Graphitic carbon nitride (g-C3N4) is a promising semiconductor material which has been widely studied in nanoscience. However, the effect of modifying the performance of g-C3N4 is still under debate. In this communication, we show the size and functional
Hao Li, Zhien Zhang, Yulu Liu, Wanglai Cen, Xubiao Luo   +4 more
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The HOMO-LUMO Gap as Discriminator of Biotic from Abiotic Chemistries [PDF]

Life
Low-molecular-mass organic chemicals are widely discussed as potential indicators of life in extraterrestrial habitats. However, demarcation lines between biotic chemicals and abiotic chemicals have been difficult to define.
Roman Abrosimov, Bernd Moosmann
doaj   +7 more sources

Comparison Study of HOMO-LUMO Energy Gaps for Tautomerism of Triazoles in Different Solvents Using Theoretical Calculations [PDF]

NTU Journal of Pure Sciences, 2021
The phenomena of the tautomerism forms of the substituted triazoles compounds which are named [1-A] (5-phenyl-1H-1,2,4-triazol-3-amine), [1-B] (3-phenyl-1H-1,2,4-triazol-5-amine), [2-A] (5-(pyridin-2-yl)-1H-1,2,4-triazol-3-amine), [2-B] (3-(pyridin-2-yl)
Ammar A. Ibrahim, Maher A. Ibrahim, Entesar A. Sulliman, Simaa M. Daood, Ghasan Q. Ismael   +4 more
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Computational Study of Benzothiazole Derivatives for Conformational, Thermodynamic and Spectroscopic Features and Their Potential to Act as Antibacterials

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, Sajid Mahmood, Nasir Rasool, Muhammad Ali Hashmi, Muhammad Ammar, Sadaf Mutahir, Kulsoom Ghulam Ali, Muhammad Bilal, Muhammad Nadeem Akhtar, Ghulam Abbas Ashraf   +9 more
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An estimation of HOMO–LUMO gap for a class of molecular graphs

Main Group Metal Chemistry, 2022
For any simple connected graph G of order n, having eigen spectrum μ 1 ≥ μ 2 ≥ ⋯ ≥ μ n with middle eigenvalues μ H and μ L, where H = ⌊(n + 1)/2⌋ and L = ⌈(n + 1)/2⌉, the HOMO ...
Hameed Saira, Alamer Ahmed, Javaid Muhammad, Ahmad Uzma   +3 more
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Study the Pollutants Chlorophenols: Electronic and Physical Properties Relationship [PDF]

Engineering and Technology Journal, 2016
Geometrical optimization and electronic structure of chlorophenols were researched by DFT (B3LYP) utilizing a 3-21G basis set. We have likewise researched the aggregate electronic properties, Highest occupied molecular orbital (HOMO), lowest unoccupied ...
Abdul Hameed M.J. Al Obaidy, Ahmed A. Al-Amiery, Rana R. Al-Ani, Yasameen K. Al-Majedy, Furkan Kamil   +4 more
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Density functional theory studies on molecular structure, vibrational spectra, AIM, HOMO-LUMO, electronic properties, and NBO analysis of benzoic acid monomer and dimer

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, Phuong Dong Nguyen, Thi Ngan Nguyen, Thi Thu Thuy Le, Ngoc Huong Nguyen   +4 more
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Quantification of the Properties of Organic Molecules Using Core‐Loss Spectra as Neural Network Descriptors

Advanced Intelligent Systems, 2022
Artificial neural networks are applied to quantify the properties of organic molecules by introducing a new descriptor, a core‐loss spectrum, which is typically observed experimentally using electron or X‐ray spectroscopy.
Kakeru Kikumasa, Shin Kiyohara, Kiyou Shibata, Teruyasu Mizoguchi   +3 more
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HOMO–LUMO Gaps and Molecular Structures of Polycyclic Aromatic Hydrocarbons in Soot Formation

Frontiers in Mechanical Engineering, 2021
A large number of PAH molecules is collected from recent literature. The HOMO-LUMO gap value of PAHs was computed at the level of B3LYP/6-311+G (d,p). The gap values lie in the range of 0.64–6.59 eV.
Yabei Xu, Qingzhao Chu, Dongping Chen, Andrés Fuentes   +3 more
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DFT Study of Heteronuclear (TMFeO₃)_x Molecular Clusters (Where TM = Sc, Ti, Fe and x = 2, 4, 8) for Photocatalytic and Photovoltaic Applications

Energies, 2022
The computational modeling of metal oxide clusters for photovoltaic application is carried out by using density functional theory. The structural and electronic properties of heteronuclear (TMFeO3)x molecular clusters (where x = 2, 4, 8 and TM = Sc, Ti ...
Abdul Majid, Sidra Arif, Tariq M. Younes, Mohammad Alkhedher, Sayed M. ElDin   +4 more
doaj   +1 more source