Results 231 to 240 of about 10,552,896 (248)

How does the global electron density transfer diminish activation energies in polar cycloaddition reactions? A Molecular Electron Density Theory study

Tetrahedron, 2017
Abstract The key role of the Global Electron Density Transfer (GEDT) in polar cycloaddition reactions is analysed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at the MPWB1K/6-311G(d) computational level. A comparative MEDT study of the non-polar Diels-Alder reaction between cyclopentadiene (Cp)
Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez   +2 more
openaire   +3 more sources

Global GNSS-RO Electron Density in the Lower Ionosphere

Remote Sensing, 2022
Daniel Emmons, Nimalan Swarnalingam
exaly  

Polarity‑controlled Lewis acid catalysis in the Diels–Alder reaction of cyclopentadiene and acrolein: a DFT and global electron density transfer (GEDT) analysis of BF3 and AlCl3

Journal of Molecular Modeling
Lalhruaitluangi Vanchhawng, Lalhriatpuia Kawlni, Zoramthara Khiangte, B. Moiphen Phom, Mary Lalmuankimi Pachuau, Zodinpuia Pachuau   +5 more
openaire   +1 more source

Multi-electron transfer electrode materials for high-energy-density flow batteries

Next Energy, 2023
Changkun Zhang, Xianfeng Li
exaly  

An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions

Journal of Computational Chemistry, 2020
Nadia Rega, Marika Savarese, Ilaria Ciofini   +2 more
exaly  

Tuning Electron Transfer Rates via Systematic Shifts in the Acceptor State Density Using Size-Selected ZnO Colloids

Journal of the American Chemical Society, 2010
Wayne L Gladfelter, Raghu Chitta, David Blank   +2 more
exaly  

Effect of morphology and defect density on electron transfer of electrochemically reduced graphene oxide

Applied Surface Science, 2016
Huilian Hao, Yan Zhang, Linlin Wang
exaly  

Density functional approach to the solvent effect on the dynamics of nonadiabatic electron transfer reactions

Journal of Chemical Physics, 1995
Alok Samanta
exaly  

Crystallization, cyanamide defect and ion induction of carbon nitride: Exciton polarization dissociation, charge transfer and surface electron density for enhanced hydrogen evolution

Applied Catalysis B: Environmental, 2019
C Li, Shenglian Luo, Chenbin Liu
exaly  

Proton–coupled electron transfer versus hydrogen atom transfer: A density functional reactivity theory characterization

Computational and Theoretical Chemistry, 2012
Huading Liang
exaly