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Pure Appl. Chem. Vol. 76, No. 1, pp. 1-261 (2004)

Pure and Applied Chemistry

Vol. 76, Issue 1

Selected lectures and papers presented at the European Molecular Liquids Group (MLG) Annual Meeting on the Physical Chemistry of Liquids: Novel Approaches to the Structure, Dynamics of Liquids: Experiments, Theories, and Simulation, Rhodes, greece, 7-15 September 2002

Preface, J. Samios and P.A. Bopp

Models of liquid mixtures: Structure, dynamics, and properties
V. A. Durov
p. 1 [Abstract] [full text - pdf 222KB]

Are isotopic mixtures ideal?
G. Jancs�
p. 11 [Abstract] [full text - pdf 152KB]

Structure and criticality of ionic fluids
W. Schr�er and H. Weing�rtner
p. 19 [Abstract] [full text - pdf 209KB]

"Morphing" of ab initio-based interaction potentials to spectroscopic accuracy: Application to Cl-(H2O)
J. M. Bowman and S. S. Xantheas
p. 29 [Abstract] [full text - pdf 151KB]

Ab initio QM/MM MD simulations of the hydrated Ca2+ ion
C. F. Schwenk and B. M. Rode
p. 37 [Abstract] [full text - pdf 242KB]

Solid-state proton conduction: An ab initio molecular dynamics investigation of ammonium perchlorate doped with neutral ammonia
L. Rosso and M. E. Tuckerman
p. 49 [Abstract] [full text - pdf 279KB]

Thermodynamical, structural, and dielectric properties of molecular liquids from integral equation theories and from simulations
H. Krienke
p. 63 [Abstract] [full text - pdf 186KB]

Polar solvation dynamics: A combination of the reference interaction-site model and mode-coupling theories
K. Nishiyama, T. Yamaguchi, F. Hirata, and T. Okada
p. 71 [Abstract] [full text - pdf 168KB]

Inelastic X-ray scattering and high-frequency dynamics of molecular liquids
E. Pontecorvo, R. Di Leonardo, C. Masciovecchio, G. Ruocco, B. Ruzicka, T. Scopigno, and F. Sette
p. 79 [Abstract] [full text - pdf 358KB]

Application of a compact synchrotron radiation facility to studies on the structure of solvated chloride and iodide ions in various solvents
K. Ozutsumi and H. Ohtaki
p. 91 [Abstract] [full text - pdf 236KB]

Ultrasonically induced birefringence in polymer solutions
H. Nomura, T. Matsuoka, and S. Koda
p. 97 [Abstract] [full text - pdf 207KB]

External double reference method to study concentration and temperature dependences of chemical shifts determined on a unified scale
K. Mizuno, Y. Tamiya, and M. Mekata
p. 105 [Abstract] [full text - pdf 215KB]

Dynamics and metastable surface structure of double atomic layer of water molecules and ions at the interface between KBr(c) and water
K. Ichikawa, S. Sato, and N. Shimomura
p. 115 [Abstract] [full text - pdf 618KB]

Dynamics and structure of an amphiphilic triblock copolymer of styrene and 5-(N,N-diethylamino) isoprene in selective solvents
I. C. Riegel, F. M. de Bittencourt, O. Terrau, A. Eisenberg, C. L. Petzhold, and D. Samios
p. 123 [Abstract] [full text - pdf 387KB]

Supercritical water: Local order and molecular dynamics
T. Tassaing, Y. Danten, and M. Besnard
p. 133 [Abstract] [full text - pdf 190KB]

Local density inhomogeneities detected by Raman scattering in supercritical hexafluorobenzene
M. I. Caba�o, M. Besnard, T. Tassaing, and Y. Danten
p. 141 [Abstract] [full text - pdf 202KB]

Critical Raman line shape behavior of fluid nitrogen
M. Musso, F. Matthai, D. Keutel, and K.-L. Oehme
p. 147 [Abstract] [full text - pdf 295KB]

Raman noncoincidence effect: A spectroscopic manifestation of the intermolecular vibrational coupling in dipolar molecular liquids
M. G. Giorgini
p. 157 [Abstract] [full text - pdf 329KB]

Spectroscopy of interparticle interactions in ionic and molecular liquids: Novel approaches
S. A. Kirillov
p. 171 [Abstract] [full text - pdf 221KB]

Peripheral substituent and solvent effects on the aggregation and photochemical properties of copper(II)phthalocyanine and copper(II)phthalocyanine-3,4',4'',4'''-tetrasulfonic anion
I. Szymczyk and H. Abramczyk
p. 183 [Abstract] [full text - pdf 212KB]

Derivation of a molecular mechanics force field for cholesterol
Z. Cournia, A. C. Vaiana, G. M. Ullmann, and J. C. Smith
p. 189 [Abstract] [full text - pdf 226KB]

Structure of the porphyrazine monolayer at the air-water interface: Computer simulation
A. Borodin and M. Kiselev
p. 197 [Abstract] [full text - pdf 244KB]

Translational and rotational dynamics in supercritical methanol from molecular dynamics simulation
M. Chalaris and J. Samios
p. 203 [Abstract] [full text - pdf 289KB]

Origin of the enhanced structural and reorientational relaxation rates in the presence of relatively weak dc electric fields
A. Vegiri
p. 215 [Abstract] [full text - pdf 218KB]

Transport properties of diatomic ions in moderately dense gases in an electrostatic field
A. D. Koutselos and J. Samios
p. 223 [Abstract] [full text - pdf 199KB]

Calculation of the free energy of solvation from molecular dynamics simulations
P. F. B. Gon�alves and H. Stassen
p. 231 [Abstract] [full text - pdf 177KB]

Vibration-rotation spectra of hydrogen halides in rare-gas liquids: Q-branch absorption
A. Medina, J. M. M. Roco, A. C. Hern�ndez, and S. Velasco
p. 241 [Abstract] [full text - pdf 199KB]

Pressure dependence of the liquid structure and the Raman noncoincidence effect of liquid methanol revisited
H. Torii
p. 247 [Abstract] [full text - pdf 250KB]

Molecular structure, reorientational dynamics, and intermolecular interactions in the neat ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate
J. H. Antony, D. Mertens, T. Breitenstein, A. D�lle, P. Wasserscheid, and W. R. Carper
p. 255 [Abstract] [full text - pdf 223KB]

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