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This content will become publicly available on July 16, 2019

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

Authors:
 [1] ;  [1] ; ORCiD logo [2] ;  [3]
  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, Structural Biology Research Center, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan, Center for Computational Science, Graduate School of Engineering, Nagoya University, Nagoya 464-8603, Japan, Information Technology Center, Nagoya University, Nagoya 464-8601, Japan, JST-CREST, Nagoya 464-8602, Japan
  3. Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan, Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Nagoya 464-8601, Japan, Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 149; Journal Issue: 7; Related Information: CHORUS Timestamp: 2018-07-16 13:42:07; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1460501