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DFT for reactivity studies/conceptual DFT: History, current state, and perspectives

openaire   +1 more source

How I Came about Working in Conceptual DFT

2009
openaire   +2 more sources

New conceptual DFT descriptors for reactivity

2015
openaire   +1 more source

Excited States in Conceptual DFT

Shubin Liu   +2 more
exaly  
dft
computational chemistry
density functional theory
chemistry
conceptual density functional theory
pka
dual descriptor
renewable energy sources
chemical reactivity theory
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