@article {2016|1639,
	title = {MP2 and DFT studies of beta-D-neocarrabiose and beta-D-neocarrabiose monohydrate},
	journal = {Comput. Theor. Chem.},
	volume = {1091},
	year = {2016},
	month = {sep},
	pages = {24{\textendash}30},
	abstract = {MP2 and density functional theory calculations have been carried out on beta-D-neocarrabiose and its mono hydrate in order to determine the conformational preferences of these molecules in the gas phase and in solvent. Relaxed iso-energetic maps were first obtained using B3LYP/6-31G(d). Then, the lower energy conformers were further fully optimized using B3LYP, B3PW91 and MP2 methods. Overall, it was demonstrated that a lower energy conformer corresponding to the couple of dihedral angles (Phi,Psi)= (69 degrees,-117 degrees) is detected either in the gas phase or in solvent provided that full optimizations are performed on the conformers corresponding to the minima detected from the iso-energetic maps. (C) 2016 Elsevier B.V. All rights reserved.},
	issn = {2210-271X},
	doi = {10.1016/j.comptc.2016.07.009},
	author = {Bestaoui-Berrekhchi-Berrahma, N. and Sekkal-Rahal, M. and Philippe Derreumaux and Yousfi, N.}
}
@article {2014|1905,
	title = {Theoretical study of the NLO responses of some natural and unnatural amino acids used as probe molecules},
	journal = {J. Mol. Model.},
	volume = {20},
	number = {8},
	year = {2014},
	month = {aug},
	pages = {2388},
	doi = {10.1007/s00894-014-2388-0},
	author = {Derrar, S. N. and Sekkal-Rahal, M. and Philippe Derreumaux and Springborg, M.}
}
@article {2012|1816,
	title = {Theoretical study on a series of push-pull molecules grafted on methacrylate copolymers serving for nonlinear optics},
	journal = {Int. J. Quantum Chem.},
	volume = {112},
	number = {15},
	year = {2012},
	month = {aug},
	pages = {2735{\textendash}2742},
	doi = {10.1002/qua.23299},
	author = {Derrar, S. N. and Sekkal-Rahal, M. and Guemra, K. and Philippe Derreumaux}
}
