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Showing results for R. ghoufi
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MD simulations of the binding of alcohols and diols by a calixarene in water: connections between microscopic and macroscopic properties.
Ghoufi A, Morel JP, Morel-Desrosiers N, Malfreyt P. Ghoufi A, et al. J Phys Chem B. 2005 Dec 15;109(49):23579-87. doi: 10.1021/jp054925i. J Phys Chem B. 2005. PMID: 16375334
We establish a correlation between the experimental Delta(r)H degrees values and the number of atoms inserted into the calixarene cavity. We also focus on the desolvation of the host and guest to establish the importance, at the enthalpic level, of the formation of hydroge …
We establish a correlation between the experimental Delta(r)H degrees values and the number of atoms inserted into the calixarene cav …
Configurational temperature and local properties of the anisotropic Gay-Berne liquid crystal model: applications to the isotropic liquid/vapor interface and isotropic/nematic transition.
Ghoufi A, Morineau D, Lefort R, Malfreyt P. Ghoufi A, et al. J Chem Phys. 2011 Jan 21;134(3):034116. doi: 10.1063/1.3516519. J Chem Phys. 2011. PMID: 21261339
The thermal equilibrium in Monte Carlo simulations can be checked through the calculation of the configurational temperature, k(B)T(conf)=<|(r)U(r(N))|(2)>/<(r) (2)U(r(N))>, where (r) is the nabla operator of position vector r
The thermal equilibrium in Monte Carlo simulations can be checked through the calculation of the configurational temperature, k(B)T(conf)=&l …