Rozita Laghaei

Dr. Rozita Laghaei

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Research Focus & Metrics

Academic Career Length

23Years (2004-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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1 October 2004 in The Journal of Chemical Physics
Verified
Journal Article
Closed access
ANA. E. Nasrabad
A. E. Nasrabad
RLRozita Laghaei
Rozita Laghaei
UDU. K. Deiters
U. K. Deiters
Gibbs ensemble Monte Carlo simulations were used to test the ability of intermolecular pair potentials derived ab initio from quantum mechanical principles, enhanced by Axilrod-Teller triple-dipole interactions, to predict the vapor-liquid phase equilibria of pure neon, pure argon, and the binary mixtures neon-argon and argon-krypton. The interaction potentials for Ne-Ne, Ar-Ar, Kr-Kr, and Ne-Ar were taken from literature; for Ar-Kr a different potential has been developed. In all cases the quantum mechanical calculations had been carried out with the coupled-cluster approach [CCSD(T) level of theory] and with correlation consistent basis sets; furthermore an extrapolation scheme had been applied to obtain the basis set limit of the interaction energies. The ab initio pair potentials as well as the thermodynamic data based on them are found to be in excellent agreement with experimental data; the only exception is neon. It is shown, however, that in this case the deviations can be quantitatively explained by quantum effects. The interaction potentials that have been developed permit quantitative predictions of high-pressure phase equilibria of noble-gas mixtures.

9 December 2008 in The Journal of Physical Chemistry B
Verified
Journal Article
Closed access
YCYassmine Chebaro
Yassmine Chebaro
XDXiao Dong
Xiao Dong
RLRozita Laghaei
Rozita Laghaei
PDPhilippe Derreumaux
Philippe Derreumaux
NMNormand Mousseau
Normand Mousseau


8 March 2011 in The Journal of Physical Chemistry B
Verified
Journal Article
Closed access
RLRozita Laghaei
Rozita Laghaei
NMNormand Mousseau
Normand Mousseau
GWGuanghong Wei
Guanghong Wei

1 March 2005 in The Journal of Physical Chemistry B
Verified
Journal Article
Closed access
RLRozita Laghaei
Rozita Laghaei
ANAfshin Eskandari Nasrabad
Afshin Eskandari Nasrabad
BEByung Chan Eu
Byung Chan Eu

23 January 2013 in Proteins: Structure, Function, and Bioinformatics
Verified
Journal Article
Closed access
PDF file
RLRozita Laghaei
Rozita Laghaei
DEDeborah G. Evans
Deborah G. Evans
RCRob D. Coalson
Rob D. Coalson