Results 21 to 30 of about 114,906 (245)

A Gaussian process regression (GPR) quest to predict HOMO-LUMO energy

, 2023
Machine learning methods employ statistical algorithms and pattern recognition techniques to learn patterns and make predictions based on statistical patterns.
MANJEET, BHATIA
core   +1 more source

Excited-state energy component analysis for molecules - Why the lowest excited state is not always the HOMO-LUMO transition

, 2023
The ability to tune excited-state energies is crucial to many areas of molecular design. In many cases this is done based on the energies of the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbitals.
Patrick, Kimber, Felix, Plasser
core   +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

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