Results 11 to 20 of about 18,272 (254)

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
doaj   +1 more source

Selected machine learning of HOMO–LUMO gaps with improved data-efficiency

Materials Advances, 2022
Selected machine learning (SML) relies on prior data classification and leads to improved data-efficiency for modeling molecular electronic properties, such as HOMO–LUMO-gaps.
Mazouin, Bernard, Schöpfer, Alexandre Alain, von Lilienfeld, O. Anatole   +2 more
openaire   +4 more sources

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
doaj   +1 more source

An Azulene‐Fused Tetracene Diimide with a Small HOMO–LUMO Gap [PDF]

ChemPlusChem, 2016
AbstractA newly prepared tetraazulene‐fused tetracene diimide (TA‐fused TDI) showed absorption in the near‐IR region owing to the effective extension of the π‐conjugated system as well as a large two‐photon absorption cross‐section (σ(2)=2140 GM) at 950 nm.
Taro, Koide, Moritaka, Takesue, Toshihiro, Murafuji, Koichiro, Satomi, Yasutaka, Suzuki, Jun, Kawamata, Kengo, Terai, Mitsuharu, Suzuki, Hiroko, Yamada, Yoshihito, Shiota, Kazunari, Yoshizawa, Fumito, Tani   +11 more
openaire   +2 more sources

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

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
doaj   +1 more source

Electrostatic considerations affecting the calculated HOMO–LUMO gap in protein molecules [PDF]

Journal of Physics: Condensed Matter, 2013
A detailed study of energy differences between the highest occupied and lowest unoccupied molecular orbitals (HOMO-LUMO gaps) in protein systems and water clusters is presented. Recent work questioning the applicability of Kohn-Sham density-functional theory to proteins and large water clusters (E. Rudberg, J. Phys.: Condens. Mat. 2012, 24, 072202) has
Lever, G, Cole, DJ, Hine, ND, Haynes, PD, Payne, MC   +4 more
openaire   +4 more sources

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

Investigate the electrical and thermoelectric properties of M@C60 where (M=Co, Ni): A DFT study [PDF]

مجلة جامعة الانبار للعلوم الصرفة
Density 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
doaj   +1 more source

Facile Synthesis of 5-Aryl-N-(pyrazin-2-yl)thiophene-2-carboxamides via Suzuki Cross-Coupling Reactions, Their Electronic and Nonlinear Optical Properties through DFT Calculations

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, Nasir Rasool, Adeel Mubarik, Ameer Fawad Zahoor, Muhammad Ali Hashmi, Muhammad Zubair, Muhammad Bilal, Mohamed Hussien, Muhammad Saeed Akhtar, Sajjad Haider   +9 more
doaj   +1 more source

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, زهره رحیمی اهر   +1 more
doaj   +1 more source