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Title: First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films

Authors:
 [1] ;  [2] ;  [3] ;  [3]
  1. Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-1211, USA, Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, USA
  2. Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, USA
  3. Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-1211, USA
Publication Date:
Type:
Publisher's Accepted Manuscript
Journal Name:
The Journal of Chemical Physics
Additional Journal Information:
Journal Name: The Journal of Chemical Physics Journal Volume: 142 Journal Issue: 17; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1228128

Naserifar, Saber, Goddard, III, William A., Tsotsis, Theodore T., and Sahimi, Muhammad. First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films. United States: N. p., Web. doi:10.1063/1.4919797.
Naserifar, Saber, Goddard, III, William A., Tsotsis, Theodore T., & Sahimi, Muhammad. First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films. United States. doi:10.1063/1.4919797.
Naserifar, Saber, Goddard, III, William A., Tsotsis, Theodore T., and Sahimi, Muhammad. 2015. "First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films". United States. doi:10.1063/1.4919797.
@article{osti_1228128,
title = {First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films},
author = {Naserifar, Saber and Goddard, III, William A. and Tsotsis, Theodore T. and Sahimi, Muhammad},
abstractNote = {},
doi = {10.1063/1.4919797},
journal = {The Journal of Chemical Physics},
number = 17,
volume = 142,
place = {United States},
year = {2015},
month = {5}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992
  • Rappe, A. K.; Casewit, C. J.; Colwell, K. S.
  • Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035
  • DOI: 10.1021/ja00051a040

Reticular synthesis and the design of new materials
journal, June 2003
  • Yaghi, Omar M.; O'Keeffe, Michael; Ockwig, Nathan W.
  • Nature, Vol. 423, Issue 6941, p. 705-714
  • DOI: 10.1038/nature01650

Porous, Crystalline, Covalent Organic Frameworks
journal, November 2005
  • Côté, Adrien P.; Benin, Annabelle I.; Ockwig, Nathan W.
  • Science, Vol. 310, Issue 5751, p. 1166-1170
  • DOI: 10.1126/science.1120411

Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements
journal, October 1982
  • Francl, Michelle M.; Pietro, William J.; Hehre, Warren J.
  • The Journal of Chemical Physics, Vol. 77, Issue 7, p. 3654-3665
  • DOI: 10.1063/1.444267

Special points for Brillouin-zone integrations
journal, June 1976
  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188