Results 21 to 30 of about 115,198 (295)

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

, 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

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

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

HOMO, LUMO and optimized geometry of curcumin, donepezil and rivastigmine obtained by DFT assessment. [PDF]

, 2022
HOMO, LUMO and optimized geometry of curcumin, donepezil and rivastigmine obtained by DFT assessment.
Dweipayan Goswami (10880407), Priyashi Rao (12647024), Rakesh M. Rawal (7363214)   +2 more
core   +1 more source

HOMO and LUMO orbitals of the investigated complexes using the B3LYP/SDD method. [PDF]

, 2021
HOMO and LUMO orbitals of the investigated complexes using the B3LYP/SDD method.
Abeer A. Sharfalddin (10652888), Mariusz Jaremko (363140), Mostafa A. Hussien (9287436), Abdul-Hamid Emwas (1235382)   +3 more
core   +1 more source

HOMO and LUMO structures of quinolone derivatives in gas and solvent (water) phase. [PDF]

, 2022
HOMO and LUMO structures of quinolone derivatives in gas and solvent (water) phase.
Syeda Abida Ejaz (4816971), Z. A. Alrowaili (14020193), Zainab Mufarreh Elqahtani (14020187), M. S. Al-Buriahi (11831842), Khadijah Mohammedsalaeh Katubi (14020184), Farhan Siddique (8713605), Pervez Rashid Birmani (14020181), Amna Saeed (6635816), Samia ben Ahmed (14020190), Rabail Ujan (9286863)   +9 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