Results 11 to 20 of about 24,331 (288)

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   +3 more sources

Unoccupied orbital energies of 1,4-benzenedithiol and the HOMO–LUMO gap

Chemical Physics Letters, 2008
Abstract The energies of the temporary anion states of 1,4-benzenedithiol (BDT) are determined by electron scattering and compared with those computed by density functional theory (DFT) and Hartree–Fock (HF) methods. Using semi-empirical scalings derived from the ionization energies and electron affinities of a series of phenyl–ethynyl compounds, we ...
Scheer, Adam M., Gallup, Gordon A, Burrow, Paul   +2 more
openaire   +3 more sources

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
core   +2 more sources

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

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

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

Exploring the Impact of the HOMO-LUMO Gap on Molecular Thermoelectric Properties: A Comparative Study of Conjugated Aromatic, Quinoidal, and Donor-Acceptor Core Systems. [PDF]

ACS Omega
Thermoelectric materials have garnered significant interest for their potential to efficiently convert waste heat into electrical energy at room temperature without moving parts or harmful emissions. This study investigated the impact of the HOMO–LUMO (H-
Blankevoort N, Bastante P, Davidson RJ, Salthouse RJ, Daaoub AHS, Cea P, Solans SM, Batsanov AS, Sangtarash S, Bryce MR, Agrait N, Sadeghi H.   +11 more
europepmc   +2 more sources

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