Results 11 to 20 of about 46,481 (301)

A QUANTUM CHEMICAL STUDY OF SMALL MOLECULES USED AS ACTIVE LAYER COMPONENT OF ORGANIC SOLAR CELLS

Momento, 2020
Organic solar cells (OSCs) are one of the best alternatives in the photovoltaic area. These devices convert directly sunlight into electrical current with reasonable efficiencies. The most important component of an OSC is the photoconductive active layer
Haci Baykara, Peter Iza, Ximena P. Zarate, Adriana A. Alvarado   +3 more
doaj   +1 more source

New Small Compounds Based on Thienylenevinylene with D-A-D Structure for BHJ Applications: Theoretical Study

Orbital: The Electronic Journal of Chemistry, 2020
In this work, ten new small molecules based on Thienylenevinylene as a donor and heterocyclic group A as acceptor of electrons with the donor-acceptor-donor D-A-D structure were studied by density functional theory (DFT) and time-dependent DFT (TDDFT ...
El Alamy Aziz, Bourass Mohammed, Amine Amina, Kcimi Rachid, Bouachrine Mohammed   +4 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

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

Synthesis and Characterization of Benzodithiophene (BDT) Quinoid Compounds as a Potential Compound for n-Type Organic Thin-Film Transistors (OTFT)

Jurnal Kimia Sains dan Aplikasi, 2020
Two potential compounds as an n-Type organic thin-film transistor (OTFT) from benzodithiophene (BDT) derivatives have been synthesized and characterized. BDT was chosen as the core because it has π-conjugated bonds, rigid structures, and planar.
Mokhamat Ariefin, Vety Sri Harlinda Ayudha   +1 more
doaj   +1 more source

Theoretical study of structural and electronic properties of poly(vinyl chloride) nanotube inclusions

Orbital: The Electronic Journal of Chemistry, 2012
The structural and electronic properties of inclusion or interconnection between NT and PVC were studied by quantum semiepirical approximation method using (PM3) self-consistent ?eld molecular orbital method.
Assad Kareen Edaan
doaj   +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

Influence of Blasting Vibration of MLEMC Shaft Foundation Pit on Adjacent High-Rise Frame Structure: A Case Study

Energies, 2020
The construction of metro line energy management center (MLEMC) is one of the important parts of metro line, which is the key organization to realize the energy consumption management of the metro operation.
Nan Jiang, Yuqi Zhang, Chuanbo Zhou, Tingyao Wu, Bin Zhu   +4 more
doaj   +1 more source

Metal-Organic Framework Assembled on Oriented Nanofiber Arrays for Field-Effect Transistor and Gas Sensor-Based Applications

Molecules, 2022
Metal–organic framework (MOF) films are essential for numerous sensor and device applications. However, metal-organic framework materials have poor machinability due to their predominant powder-like nature, and their presence as the active layer in a ...
Jinlong Mu, Xing Zhong, Wei Dai, Xin Pei, Jian Sun, Junyuan Zhang, Wenjun Luo, Wei Zhou   +7 more
doaj   +1 more source

Theoretical and experimental prediction of corrosion inhibition efficiency of isatin and its derivatives by DFT calculations and weight loss method: A comparative study [PDF]

Journal of the Serbian Chemical Society
The corrosion inhibition performance of isatin and its N1/C5 substituted derivatives were analyzed by DFT calculation (B3LYP, 6311g, dp) in gas phase and solvation method with the help of Gaussian 09W and Gaussian 16.
Joseph Xavier Raj Jone Celestina, Shenbagapushpam Muthumanickam, Vincent Arul Deepa, Shanmugaraj Priyadharsani, Raj Chakkaravarthy, Rajamohan Satheesh, Viruthachalam Ramasamy Raja   +6 more
doaj   +1 more source