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Publisher: Taylor and Francis Ltd

Volume 105, Number 1, January 2007
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Unravelling the solvent response to neutral and charged solutes
pp. 1-16(16)
Authors: Fedorov, Maxim; Kornyshev, Alexei

Ab initio molecular dynamics study of ascorbic acid in aqueous solution
pp. 17-23(7)
Authors: Costanzo, F.; Sulpizi, M.; Vandevondele, J.; Della Valle, R. G.; Sprik, M.

The equilibrium constant of carbon dioxide dimerization and the lifetime of the dimer
pp. 25-31(7)
Authors: Tsintsarska, S.; Huber, H.

Analysis of neo-pentane-urea pair potentials of mean force in aqueous urea
pp. 33-39(7)
Authors: Trzesniak, D.; Van Der Vegt, N. F. A.; Van Gunsteren, W. F.

Electroweak interactions in chiral molecules: two-component density functional theory study of vibrational frequency shifts in polyhalomethanes
pp. 41-49(9)
Authors: Berger, Robert; Stuber, Jason

Diffusion coefficient of krypton atoms in helium gas at low and moderate temperatures
pp. 51-58(8)
Authors: Bouazza, M. T.; Bouledroua, M.

A model for the Renner-Teller effect in any linear molecule
pp. 59-69(11)
Author: Peric, M.

Computing tunneling paths with the Hamilton-Jacobi equation and the fast marching method
pp. 71-83(13)
Authors: Dey, Bijoy; Ayers, Paul

Monte Carlo simulations of intrinsic anchoring in nematic liquid crystals based on spatially anisotropic pair potential
pp. 85-94(10)
Authors: Zhang, Y.; Zhang, Z.

On the chlorides of C26 fullerene. A theoretical study
pp. 95-99(5)
Authors: Hong, B.; Chang, Y.; Jalbout, A. F.; Su, Z.; Wang, R.

Treatment of Fermi resonance effects on transition moments in vibrational perturbation theory
pp. 101-109(9)
Authors: Vázquez, Juana; Stanton, John

Solvation of excess electrons trapped in charge pockets on molecular surfaces
pp. 111-115(5)
Author: Jalbout, Abraham

Fourier transform infrared spectral study of N,N'-dimethylformamide-water-rhodamine 6G mixture
pp. 117-123(7)
Authors: Sharma, A.; Kaur, S.; Mahajan, C. G.; Tripathi, S. K.; Saini, G. S. S.

New potential model for molecular dynamic simulation of liquid HF. II - Parameter optimization for repulsion-dispersion potential
pp. 125-135(11)
Authors: Dubois, V.; Bourasseau, E.; Maillet, J. -B.

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