Results 21 to 30 of about 24,268 (256)
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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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 +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 +3 more
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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 +4 more
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Molecules, 2021 Synthesis of 5-aryl-N-(pyrazin-2-yl)thiophene-2-carboxamides (4a–4n) by a Suzuki cross-coupling reaction of 5-bromo-N-(pyrazin-2-yl)thiophene-2-carboxamide (3) with various aryl/heteroaryl boronic acids/pinacol esters was observed in this article.
Gulraiz Ahmad +9 more
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Investigate the electrical and thermoelectric properties of M@C60 where (M=Co, Ni): A DFT study [PDF]
مجلة جامعة الانبار للعلوم الصرفةDensity functional theory combined with nonequivalent greens function was carried out to study the M@C60 single-molecule junctions between two gold electrodes, where M=Co and Ni.
Anhar alfahdawi, Alaa Al-Jobory
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Solvents effects: Density Functional Theory studies of Trans-Cinnamaldehyde [PDF]
شیمی کاربردی روز, 2016 In the present investigation, HOMO-LUMO energy gap, polarizability, structural parameters, molecular mass, hardness, chemical potential and electrophilicity index of the trans-cinnamaldehyde as one of the active ingredients of cinnamon in the gas phase ...
لیلی رحیمی اهر +1 more
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DFT study and NBO analysis of solvation/substituent effects of 3-phenylbenzo[d]thiazole-2(3H)-imine derivatives [PDF]
Journal of the Serbian Chemical Society, 2020 In this work, to determine natural bond orbital (NBO) analysis, solvation and substituent effects for electron-releasing substituents (CH3, OH) and electron-withdrawing derivatives (Cl, NO2, CF3) in para positions on the molecular structure of the ...
Miar Marzieh +4 more
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Chemical Physics Impact, 2023 Scintillators are designed significantly for utilization in a broad range of technology fields, notably nuclear physics, healthcare testing, and materials analysis.
Pooja Sharma +2 more
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Driving the Emission Towards Blue by Controlling the HOMO‐LUMO Energy Gap in BF2‐functionalized 2‐(imidazo[1,5‐a]pyridin‐3‐yl)phenols [PDF]
, 2021 Several boron compounds with 2-(imidazo[1,5- a ]pyridin-3-yl)phenols, differentiated by the nature of the substituent (R) in the para position of the hydroxy group, have been synthesized and thoroughly characterized both in solution ( 1 H, 13 C, 11 B, 19
Brenna S. +14 more
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