Results 21 to 30 of about 27,503 (307)

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, Patrick Reiser, Jorge Enrique Olivares Peña, Pascal Friederich, Wolfgang Wenzel   +4 more
doaj   +1 more source

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

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

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
doaj   +1 more source

Engineering the HOMO–LUMO gap of indeno[1,2-b]fluorene

Journal of Materials Chemistry C, 2022
The insertion of phenyl acetylenes at the reactive positions of indeno[1,2-b]fluorene leads to tune its optoelectronic and magnetic properties. Furthermore, its single-molecule conductance has been investigated for the first time.
Raquel Casares, Álvaro Martínez-Pinel, Sandra Rodríguez-González, Irene R. Márquez, Luis Lezama, M. Teresa González, Edmund Leary, Víctor Blanco, Joel G. Fallaque, Cristina Díaz, Fernando Martín, Juan M. Cuerva, Alba Millán   +12 more
openaire   +5 more sources

Raman Activities of Cyano-Ester Quinoidal Oligothiophenes Reveal Their Diradical Character and the Proximity of the Low-Lying Double Exciton State

Chemistry, 2022
Quinoidal oligothiophenes have received considerable attention as interesting platforms with remarkable amphoteric redox behavior associated with their diradical character increasing with the conjugation lengths.
Yasi Dai, Laura Bonometti, José Luis Zafra, Kazuo Takimiya, Juan Casado, Fabrizia Negri   +5 more
doaj   +1 more source

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
doaj   +1 more source

Assessment of electroencephalography modification by antipsychotic drugs in patients with schizophrenia spectrum disorders using frontier orbital theory: A preliminary study

Neuropsychopharmacology Reports, 2023
Aim Schizophrenia is characterized by an abnormality in electroencephalography (EEG), which can be affected by antipsychotic drugs. Recently, the mechanism underlying these EEG alterations in schizophrenia patients was reframed from the perspective of ...
Takashi Ozaki, Koichiro Mikami, Atsuhito Toyomaki, Naoki Hashimoto, Yoichi M. Ito, Ichiro Kusumi   +5 more
doaj   +1 more source

Deep learning for development of organic optoelectronic devices: efficient prescreening of hosts and emitters in deep-blue fluorescent OLEDs

npj Computational Materials, 2022
The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, which are key factors in optoelectronic devices, must be accurately estimated for newly designed materials.
Minseok Jeong, Joonyoung F. Joung, Jinhyo Hwang, Minhi Han, Chang Woo Koh, Dong Hoon Choi, Sungnam Park   +6 more
doaj   +1 more source

Boron Nitride Nanotubes for Curcumin Delivery as an Anticancer Drug: A DFT Investigation

Applied Sciences, 2022
The electrical properties and characteristics of the armchair boron nitride nanotube (BNNT) that interacts with the curcumin molecule as an anticancer drug were studied using ab initio calculations based on density functional theory (DFT). In this study,
Suleiman Nafiu, Vitus Atanga Apalangya, Abu Yaya, Edward Benjamin Sabi   +3 more
doaj   +1 more source