Structures and properties of large supramolecular coordination complexes predicted with the generalized energy-based fragmentation method-Reference-Cited by-同舟云学术

Structures and properties of large supramolecular coordination complexes predicted with the generalized energy-based fragmentation method

Published:2018 Issue:45 Volume:20 Page:28894-28902
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yuan Dandan¹²³⁴⁵,Li Yunzhi¹²³⁴⁵,Li Wei¹²³⁴⁵^ORCID,Li Shuhua¹²³⁴⁵^ORCID

Affiliation:

1. School of Chemistry and Chemical Engineering

2. Key Laboratory of Mesoscopic Chemistry of Ministry of Education

3. Institute of Theoretical and Computational Chemistry

4. Nanjing University

5. Nanjing 210023

Abstract

The generalized energy-based fragmentation (GEBF) method has been extended to facilitate ab initio calculations of large supramolecular coordination complexes.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP05548C

Reference66 articles.

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5. Reactivity modulation in container molecules

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