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

Abstract

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:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1468363
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 20 Journal Issue: 36; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

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., 2018. 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. Mon . "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. PCCP (Print)},
number = 36,
volume = 20,
place = {United Kingdom},
year = {2018},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C8CP01803K

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