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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:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1543792
DOE Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 20; Journal Issue: 36; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Physics

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 States: 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 States. 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 States. doi:10.1039/c8cp01803k.
@article{osti_1543792,
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)},
issn = {1463-9076},
number = 36,
volume = 20,
place = {United States},
year = {2018},
month = {1}
}

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