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Title: Charge-patching method for the calculation of electronic structure of polypeptides

Based on the CPM method, the charge densities of polypeptides can be generated and their electronic structure can be further calculated.
Authors:
ORCiD logo [1] ;  [2] ;  [3] ;  [4] ;  [5]
  1. Center of Physical Chemistry Test, Shenyang University of Chemical Technology, Shenyang 110142, People's Republic of China, Materials Science Division
  2. Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, USA, School of Physics
  3. Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, USA, College of Physics
  4. Center of Physical Chemistry Test, Shenyang University of Chemical Technology, Shenyang 110142, People's Republic of China
  5. Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, USA
Publication Date:
Grant/Contract Number:
AC02-05CH11231
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Volume: 20; Journal Issue: 36; Related Information: CHORUS Timestamp: 2018-09-19 04:45:09; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1468363

Sun, Chang-Liang, Liu, Li-Ping, Tian, Fubo, Ding, Fu, and Wang, Lin-Wang. Charge-patching method for the calculation of electronic structure of polypeptides. United Kingdom: N. p., Web. doi:10.1039/C8CP01803K.
Sun, Chang-Liang, Liu, Li-Ping, Tian, Fubo, Ding, Fu, & Wang, Lin-Wang. Charge-patching method for the calculation of electronic structure of polypeptides. United Kingdom. doi:10.1039/C8CP01803K.
Sun, Chang-Liang, Liu, Li-Ping, Tian, Fubo, Ding, Fu, and Wang, Lin-Wang. 2018. "Charge-patching method for the calculation of electronic structure of polypeptides". United Kingdom. doi:10.1039/C8CP01803K.
@article{osti_1468363,
title = {Charge-patching method for the calculation of electronic structure of polypeptides},
author = {Sun, Chang-Liang and Liu, Li-Ping and Tian, Fubo and Ding, Fu and Wang, Lin-Wang},
abstractNote = {Based on the CPM method, the charge densities of polypeptides can be generated and their electronic structure can be further calculated.},
doi = {10.1039/C8CP01803K},
journal = {Physical Chemistry Chemical Physics},
number = 36,
volume = 20,
place = {United Kingdom},
year = {2018},
month = {1}
}