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Title: A structural coarse-grained model for clays using simple iterative Boltzmann inversion

Authors:
ORCiD logo [1] ;  [2] ; ORCiD logo [3] ;  [4]
  1. Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, USA
  2. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
  3. Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, USA, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, Department of Chemistry, University of California, Berkeley, Berkeley, California 94720, USA, Department of Bioengineering, University of California, Berkeley, Berkeley, California 94720, USA
  4. Department of Environmental Science, Policy, and Management, University of California, Berkeley, Berkeley, California 94720, USA, Earth and Environmental Science Area, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
Publication Date:
Grant/Contract Number:
AC02-05CH11231
Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 148 Journal Issue: 22; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1421881

Schaettle, Karl, Ruiz Pestana, Luis, Head-Gordon, Teresa, and Lammers, Laura Nielsen. A structural coarse-grained model for clays using simple iterative Boltzmann inversion. United States: N. p., Web. doi:10.1063/1.5011817.
Schaettle, Karl, Ruiz Pestana, Luis, Head-Gordon, Teresa, & Lammers, Laura Nielsen. A structural coarse-grained model for clays using simple iterative Boltzmann inversion. United States. doi:10.1063/1.5011817.
Schaettle, Karl, Ruiz Pestana, Luis, Head-Gordon, Teresa, and Lammers, Laura Nielsen. 2018. "A structural coarse-grained model for clays using simple iterative Boltzmann inversion". United States. doi:10.1063/1.5011817.
@article{osti_1421881,
title = {A structural coarse-grained model for clays using simple iterative Boltzmann inversion},
author = {Schaettle, Karl and Ruiz Pestana, Luis and Head-Gordon, Teresa and Lammers, Laura Nielsen},
abstractNote = {},
doi = {10.1063/1.5011817},
journal = {Journal of Chemical Physics},
number = 22,
volume = 148,
place = {United States},
year = {2018},
month = {6}
}

Works referenced in this record:

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000
  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672