Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states-Reference-Cited by-同舟云学术

Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states

Published:2002 Issue:1 Volume:116 Page:42
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Klüner Thorsten,Govind Niranjan,Wang Yan Alexander,Carter Emily A.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference109 articles.

1. Adsorption and energetics of isolated CO molecules on Pd(111)

2. Dependence of stretching frequency on surface coverage and adsorbate–adsorbate interactions: a density-functional theory approach of CO on Pd (111)

3. Relativistic calculations on the adsorption of CO on the (111) surfaces of Ni, Pd, and Pt within the zeroth-order regular approximation

4. The chemisorption of carbon monoxide on palladium single crystal surfaces: IR spectroscopic evidence for localised site adsorption

5. Understanding the structure of high coverage CO adlayers

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