Quantum chemical replica-exchange umbrella sampling molecular dynamics simulations reveal the formation mechanism of iron phthalocyanine from iron and phthalonitrile-Reference-Cited by-同舟云学术

Quantum chemical replica-exchange umbrella sampling molecular dynamics simulations reveal the formation mechanism of iron phthalocyanine from iron and phthalonitrile

Published:2018-08-21 Issue:7 Volume:149 Page:072332
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Ito Shingo¹,Wang Ying¹,Okamoto Yuko²³⁴⁵⁶^ORCID,Irle Stephan¹⁷⁸

Affiliation:

1. Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan

2. Department of Physics, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan

3. Structural Biology Research Center, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan

4. Center for Computational Science, Graduate School of Engineering, Nagoya University, Nagoya 464-8603, Japan

5. Information Technology Center, Nagoya University, Nagoya 464-8601, Japan

6. JST-CREST, Nagoya 464-8602, Japan

7. Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Nagoya 464-8601, Japan

8. Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA

Funder

Oak Ridge National Laboratory

Japan Society for the Promotion of Science

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/1.5026956

Reference37 articles.

1. Industrial Applications of Cyclodextrins

2. 382. Phthalocyanines. Part VII. Phthalocyanine as a co-ordinating group. A general investigation of the metallic derivatives

3. An investigation into the mechanism of the phthalonitrile route to copper phthalocyanines using differential scanning calorimetry

4. High-Technology Applications of Organic Colorants

Cited by 1 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Predicting Protein Folding and Protein Stability by Molecular Dynamics Simulations for Computational Drug Discovery;Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design;2021