DFT Calculations for Cu-, Ag-, and Au-Containing Molecules
Author:
Affiliation:
1. Department of Chemistry, La Trobe University, Victoria, 3086, Australia
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp0101918
Reference58 articles.
1. Density functional theory and molecular bonding. I. First-row diatomic molecules
2. The geometric and electronic structure of small copper clusters Cun and Cu+n (n=1–3) by an effective core potential method
3. DGauss - a density functional method for molecular and electronic structure calculations in the 1990s
4. Density functional Gaussian‐type‐orbital approach to molecular geometries, vibrations, and reaction energies
5. Comparison of coupled‐cluster results with a hybrid of Hartree–Fock and density functional theory
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