Results 21 to 30 of about 149,392 (288)

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

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

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

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

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