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Title: Direct assignment of molecular vibrations via normal mode analysis of the neutron dynamic pair distribution function technique

Authors:
ORCiD logo [1] ;  [2] ; ORCiD logo [3] ;  [3] ;  [3] ;  [1] ;  [2] ;  [1]
  1. Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218, USA, Institute for Quantum Matter and Department of Physics and Astronomy, The Johns Hopkins University, Baltimore, Maryland 21218, USA, Department of Materials Science and Engineering, Johns Hopkins University, Baltimore, Maryland 21218, USA
  2. Department of Applied Physics, Cornell University, Ithaca, New York 14853, USA
  3. Institute for Quantum Matter and Department of Physics and Astronomy, The Johns Hopkins University, Baltimore, Maryland 21218, USA
Publication Date:
Grant/Contract Number:
FG02-08ER46544
Type:
Publisher's Accepted Manuscript
Journal Name:
The Journal of Chemical Physics
Additional Journal Information:
Journal Name: The Journal of Chemical Physics Journal Volume: 143 Journal Issue: 12; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1229673

Fry-Petit, A. M., Rebola, A. F., Mourigal, M., Valentine, M., Drichko, N., Sheckelton, J. P., Fennie, C. J., and McQueen, T. M.. Direct assignment of molecular vibrations via normal mode analysis of the neutron dynamic pair distribution function technique. United States: N. p., Web. doi:10.1063/1.4930607.
Fry-Petit, A. M., Rebola, A. F., Mourigal, M., Valentine, M., Drichko, N., Sheckelton, J. P., Fennie, C. J., & McQueen, T. M.. Direct assignment of molecular vibrations via normal mode analysis of the neutron dynamic pair distribution function technique. United States. doi:10.1063/1.4930607.
Fry-Petit, A. M., Rebola, A. F., Mourigal, M., Valentine, M., Drichko, N., Sheckelton, J. P., Fennie, C. J., and McQueen, T. M.. 2015. "Direct assignment of molecular vibrations via normal mode analysis of the neutron dynamic pair distribution function technique". United States. doi:10.1063/1.4930607.
@article{osti_1229673,
title = {Direct assignment of molecular vibrations via normal mode analysis of the neutron dynamic pair distribution function technique},
author = {Fry-Petit, A. M. and Rebola, A. F. and Mourigal, M. and Valentine, M. and Drichko, N. and Sheckelton, J. P. and Fennie, C. J. and McQueen, T. M.},
abstractNote = {},
doi = {10.1063/1.4930607},
journal = {The Journal of Chemical Physics},
number = 12,
volume = 143,
place = {United States},
year = {2015},
month = {9}
}

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

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Ab initiomolecular dynamics for liquid metals
journal, January 1993