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Molecular Electron Density Theory Study of Fused Regioselectivity in the Intramolecular [3+2] Cycloaddition Reaction of Cyclic Nitrones

ChemistrySelect, 2018
Abel Idrice Adjieufack   +2 more
exaly  

Electron Correlation in Molecular Density Functional Theory

1999
openaire   +1 more source

The Performance of Time-Dependent Density Functional Theory in the Simulation of the Electronic Spectra of Molecular Uranium Complexes

2006
Ingram, Kieran IM, Kaltsoyannis, Nikolas
openaire   +2 more sources

Quantum assembly theory defines molecular complexity from electron density topology

openaire   +1 more source
density functional theory
molecular mechanism
electron localization function
science
conceptual dft
global electron density transfer
molecular dynamics
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