Results 81 to 90 of about 11,852,044 (174)

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

On the Question of the Application Potential and the Molecular Mechanism of the Formation of 1,3-Diaryl-5-Nitropyrazoles from Trichloromethylated Diarylnitropyrazolines

Molecules
The molecular mechanism of the formation of 1,3-diaryl-5-nitropyrazoles via a CHCl3-elimination reaction was investigated using ωB97xD/6-31+G(d,p) (PCM) calculations. It was found that, regardless of the polarity of the reaction environment or the nature
Karolina Kula, Radomir Jasiński
doaj   +1 more source

Correlated electronic structures and the phase diagram of hydrocarbon-based superconductors

New Journal of Physics, 2013
We have investigated correlated electronic structures and the phase diagram of electron-doped hydrocarbon molecular solids, based on the dynamical mean-field theory.
Minjae Kim, Hong Chul Choi, Ji Hoon Shim, B I Min   +3 more
doaj   +1 more source

The estimation of D-region electron densities from riometer data [PDF]

, 2003
International audienceAt high latitude the hard electron precipitation associated with auroral activity is a major source of ionization for the D-region, one consequence being the absorption of radio waves.
M. Friedrich, Hargreaves, J. K., J. K. Hargreaves, Friedrich, M.   +3 more
core   +2 more sources

Structure and electronic properties of substitutionally doped Cycloheptane molecule using DFT

Results in Physics, 2016
A density functional theory (DFT) has been carried out of the calculation molecular structure of Cycloheptane molecule (C7H14) with Gaussian 09 and Gaussian view 5.08 programs.
Rajaa K. Mohammad, Rajaa A. Madlol, Nibras M. Umran, Fadhil I. Sharrad   +3 more
doaj   +1 more source

Electron Transfer At Metal/Molecule Interface

Ibn Al-Haitham Journal for Pure and Applied Sciences, 2017
   Theoretically description of the electron transfer of the electron transfer of met/mol has been investigated in this work according to the quantum theory.
Hadi J. M. Al-Agealy, Mohammed Z. Fadhil
doaj  

Quest and designing of organic molecular frameworks for efficient hole transport materials

Chemistry of Inorganic Materials
Azaborine derivatives were investigated as hole-transporting materials (HTMs) by employing density functional theory (DFT) calculations. Marcus theory and Einstein relationship have also been used to investigate different properties of HTMs. We have also
Priya Singh, Aditya Kumar, Ajeet Singh
doaj   +1 more source

A Molecular Electron Density Theory Study of the Domino Reaction of N-Phenyl Iminoboranes with Benzaldehyde Yielding Fused Bicyclic Compounds. [PDF]

Molecules, 2023
Domingo LR, Aurell MJ, Ríos-Gutiérrez M.   +2 more
europepmc   +1 more source

An ab initio and density functional theory study on neutral pterin radicals

Pteridines, 2015
The electronic structures of the five radicals resulting from homolytic elimination of one of the hydrogen atoms from the most stable tautomeric form of neutral pterin were investigated in gas phase as well as in aqueous solution.
Reibnegger Gilbert
doaj   +1 more source

A Molecular Electron Density Theory Study of the [3+2] Cycloaddition Reaction of an Azomethine Ylide with an Electrophilic Ethylene Linked to Triazole and Ferrocene Units. [PDF]

Molecules, 2022
Domingo LR, Ríos-Gutiérrez M, Barakat A.   +2 more
europepmc   +1 more source