Dirichlet Boundary Conditions and Effect of Confinement on Chemical Reactivity
Author:
Affiliation:
1. Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur, Kharagpur 721302, India
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp902374d
Reference31 articles.
1. Chemical reactivity of the spherically confined atoms
2. Effect of Spherical Confinement on Chemical Reactivity
3. DFT reactivity indices in confined many-electron atoms
4. Influence of confinement on atomic and molecular reactivity indicators in DFT
5. Confinement effects on excitation energies and regioselectivity as probed by the Fukui function and the molecular electrostatic potential
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