Results 31 to 40 of about 98,169 (112)

Density functional theory investigations of radical scavenging activity of 3′-Methyl-quercetin

Journal of Saudi Chemical Society, 2016
The possible eight rotamers of 3′-Methyl-quercetin have been optimized by using density functional theory (DFT) at B3LYP/6-31G∗ level of theory. The molecular structure and molecular properties of the most stable rotamers have been investigated at the ...
Abdullah G. Al-Sehemi, Ahmad Irfan, Salha Mana Aljubiri, Kamel Hussein Shaker   +3 more
doaj   +1 more source

Understanding the Molecular Mechanism of the Rearrangement of Internal Nitronic Ester into Nitronorbornene in Light of the MEDT Study

Molecules, 2019
The characterization of the structure of nitronic esters and their rearrangement into nitronorbornene reactions has been analyzed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at the B3LYP/6-31G(d)
Agnieszka Kącka-Zych
doaj   +1 more source

Flavones’ and Flavonols’ Antiradical Structure–Activity Relationship—A Quantum Chemical Study

Antioxidants, 2020
Flavonoids are known for their antiradical capacity, and this ability is strongly structure-dependent. In this research, the activity of flavones and flavonols in a water solvent was studied with the density functional theory methods.
Maciej Spiegel, Tadeusz Andruniów, Zbigniew Sroka   +2 more
doaj   +1 more source

Molecular Electronics: Insight from First-Principles Transport Simulations

CHIMIA, 2010
Conduction properties of nanoscale contacts can be studied using first-principles simulations. Such calculations give insight into details behind the conductance that is not readily available in experiments.
Magnus Paulsson, Thomas Frederiksen, Mads Brandbyge   +2 more
doaj   +1 more source

Optical-electronic performance and mechanism investigation of dihydroindolocarbazole-based organic dyes for DSSCs

Results in Physics, 2021
In recent years, organic dye molecules as photosensitizers have played a significant role in the field of dye-sensitized solar cells. In this context, two primary dihydroindolocarbazole-based organic dyes (sk201 and sk202), which were synthesized ...
Qian Liu, Shihan Zhao, Yanhua Zhai, Ming Xu, Miao Li, Xianbin Zhang   +5 more
doaj   +1 more source

Utilizing MEDT analysis of [3 + 2] cycloaddition reaction: x-ray crystallography of spirooxindole linked with thiophene/furan heterocycles and triazole framework

BMC Chemistry
Hybridization of spirooxindole with different pharmacophores such as triazole and heterocycle such as thiophene and furan moiety was achieved by the [3 + 2] cycloaddition (32CA) reaction approach. Structural investigations of the compounds 4a and 4b were
Abdulmajeed Abdullah Alayyaf, M. Ali, Moayad Abdullah Alwehaibi, Muhanna K. Al-Muhanna, Saied M. Soliman, Mar Ríos-Gutiérrez, Matti Haukka, Assem Barakat   +7 more
doaj   +1 more source

BET & ELF Quantum Topological Analysis of Neutral 2-Aza-Cope Rearrangement of γ-Alkenyl Nitrones

Molecules, 2017
The 2-Aza-Cope rearrangement of γ-alkenyl nitrones is a rare example of the neutral thermal 2-aza-Cope process that usually takes place with cationic species.
Pedro Merino, Maria A. Chiacchio, Laura Legnani, Tomás Tejero   +3 more
doaj   +1 more source

Substitution Effects on the Optoelectronic Properties of Coumarin Derivatives

Applied Sciences, 2019
Coumarin derivatives have gathered major attention largely due to their versatile utility in a wide range of applications. In this framework, we report a comparative computational investigation on the optoelectronic properties of 3-phenylcoumarin and 3 ...
Amit Kumar, Roberto Baccoli, Antonella Fais, Alberto Cincotti, Luca Pilia, Gianluca Gatto   +5 more
doaj   +1 more source

Radical scavenging activity of some natural tropolones by density functional theory

Bulletin of the Chemical Society of Ethiopia, 2017
The ground state neutral geometries of some natural tropolones, i.e. stipitatonic acid (AF1), stipitalide (AF2), stipitaldehydic acid (AF3) and methyl stipitate (AF4) have been optimized by using Density Functional Theory (DFT) at B3LYP/6-31G*, B3LYP/6 ...
A. G. Al-Sehemi, A. Irfan, A. al Fahad, M. Alfaifi   +3 more
doaj   +1 more source

First-Principles Study of Doping in LiMnPO4

International Journal of Electrochemical Science, 2012
A density function theory (DFT) based first-principles study of doping on LiMnPO4 is attempted. The doped LiMnPO4, such as LiMn0.75Fe0.25PO4, LiMn0.75Al0.25PO4 and LiMnPO3S at the level of electron structure is studied. Highest occupied molecular orbital
Li Wang, Liwu Zhang, Jianjun Li, Jian Gao, Changyin Jiang, Xiangming He   +5 more
doaj   +1 more source