Energy Decomposition Analysis for Metal Surface–Adsorbate Interactions by Block Localized Wave Functions-Reference-Cited by-同舟云学术

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Energy Decomposition Analysis for Metal Surface–Adsorbate Interactions by Block Localized Wave Functions

Published:2018-11-21 Issue:1 Volume:15 Page:265-275
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Staub Ruben¹,Iannuzzi Marcella²^ORCID,Khaliullin Rustam Z.³^ORCID,Steinmann Stephan N.¹^ORCID

Affiliation:

1. Univ Lyon, Ecole Normale Supérieure de Lyon, CNRS Université Lyon 1, Laboratoire de Chimie UMR 5182, 46 allée d’Italie, Lyon, F-69364, France

2. Institut für Chemie, University of Zurich, Winterthurerstrasse 190, Zurich, CH-8057, Switzerland

3. Department of Chemistry, McGill University, 801 Sherbrooke Street West, Montreal, Québec H3A 0B8, Canada

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00957

Reference70 articles.

1. Wechselwirkung neutraler Atome und hom�opolare Bindung nach der Quantenmechanik

2. The Physical Nature of the Chemical Bond

3. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint

4. Quantification of “fuzzy” chemical concepts: a computational perspective

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