Results 21 to 30 of about 89,778 (250)

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

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

Computational screening of chemical properties of molecule based on DFT Homo & Lumo through python tool.

, 2023
Computational chemistry software designed to compute the chemical properties of compounds falls under the category of dry research. The computational calculation of chemicals is a broad term.
Muhammad, Aziz
core   +1 more source

Frontier molecular orbitals (HOMO and LUMO) diagram.

, 2023
Frontier molecular orbitals (HOMO and LUMO) diagram.
Nobendu Mukerjee (12152507), Shopnil Akash (13866545), Ajoy Kumer (9352503), Md. A. K. Azad (17137905), Farjana Islam Aovi (17137902), Md. Mominur Rahman (11837861), Imren Bayıl (17137908), Rohit Sharma (286462), Summya Rashid (9286749), Md. Rezaul Islam (16614411), Unesco Chakma (13244336)   +10 more
core   +1 more source

Data related to conformation dependence of tyrosine binding on the surface of graphene: Bent prefers over parallel orientation

Data in Brief, 2019
In this data article, M06-2X/6-31G(d) level optimized geometries of complexes of tyrosine conformers binding with graphene sheets are shown in top and side views with selected non-bonding distances.
Dalia Daggag, Jovian Lazare, Tandabany Dinadayalane   +2 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

LUMO-Mediated Se and HOMO-Mediated Te Nanozymes for Selective Redox Biocatalysis

, 2023
Selenium (Se) and tellurium (Te) nanomaterials with novel chain-like structures have attracted widespread interest owing to their intriguing properties.
Menglu Jiao, Xiaoyu Liu, Ruoli Zhao (10306109), Maoye Tian, Ling Liu (143030), Hongmei Nie (12565735), Xiaoyu Mu, Xiao-Dong Zhang, Wei Long, Maoye Tian (14214465), Jiaxue Niu, Xiaoyu Liu (206872), Menglu Jiao (15493292), Fangzhen Tian, Hongmei Nie, Ling Liu, Xinyi Sun (4599382), Lanfei Niu (15493295), Si Sun (771598), Wei Long (411482), Xiaoyu Mu (552544), Lanfei Niu, Jiaxue Niu (15493289), Fangzhen Tian (10964402), Kaijin Liu (15493286), Hao Wang, Liefeng Feng, Xinyu Sun, Liefeng Feng (4598833), Xiao-Dong Zhang (281397), Ke Chen (73307), Kaijin Liu, Ruoli Zhao, Xinyi Sun, Xinyu Sun (426009), Ke Chen, Si Sun, Hao Wang (39217)   +37 more
core   +1 more source

Theoretical Study of the Use of Cyano Acid Derivatives as Electron Acceptors in Cyanidin as Compounds of Dye Sensitized Solar Cells (DSSC)

Jurnal Kimia Sains dan Aplikasi, 2019
Theoretical study of the use of cyano acid derivatives as electron acceptor groups in cyanidine as dye compounds of dye sensitized solar cells (DSSC) has been carried out based on energy parameters of HOMO-LUMO, LUMO electron localization, spectra, light
Muhammad Nur Maulidin Mahmud, Sudarlin Sudarlin   +1 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

Ab-initio Study of Citrate Ion as an Oxygen-Rich Complexing Agent.

Acta Chimica Slovenica, 2020
Theoretical studies on conformational analysis, geometry optimizations and frequencies for citrate at the MP2/LANL2DZ level portrait it as a promising candidate for a complexing agent for cadmium (II) ion (Cd2+) and cadmium sulfide (CdS).
Armando G Rojas-Hernandez, Aned De Leon, Rafael A Sabory-Garcia, Rafael Ramirez-Bon, Dainet Berman-Mendoza, Santos J Castillo   +5 more
doaj   +1 more source