Pure and applied chemistry

• 

  Año 2004, Vol. 76, Número 1

  • Models of liquid mixtures: Structure, dynamics, and properties

    V. A. Durov

    págs. 1-10

    

  • Are isotopic mixtures ideal?

    G. Jancso

    págs. 11-18

    

  • Structure and criticality of ionic fluids

    W. Schroer, H. Weingartner

    págs. 19-28

    

  • "Morphing" of ab initio-based interaction potentials to spectroscopic accuracy: Application to Cl^-(H~2O)

    J. M. Bowman, S. S. Xantheas

    págs. 29-36

    

  • Ab initio QM/MM MD simulations of the hydrated Ca^2^+ ion

    C. F. Schwenk

    págs. 37-48

    

  • Solid-state proton conduction: An ab initio molecular dynamics investigation of ammonium perchlorate doped with neutral ammonia

    L. Rosso, M. E. Tuckerman

    págs. 49-62

    

  • Thermodynamical, structural, and dielectric properties of molecular liquids from integral equation theories and from simulations

    H. Krienke

    págs. 63-70

    

  • Polar solvation dynamics: A combination of the reference interaction-site model and mode-coupling theories

    T. Yamaguchi, K. Nishiyama

    págs. 71-78

    

  • Inelastic X-ray scattering and high-frequency dynamics of molecular liquids

    R. Di Leonardo, C. Masciovecchio, E. Pontecorvo

    págs. 79-90

    

  • Application of a compact synchrotron radiation facility to studies on the structure of solvated chloride and iodide ions in various solvents

    K. Ozutsumi

    págs. 91-96

    

  • Ultrasonically induced birefringence in polymer solutions

    H. Nomura, T. Matsuoka

    págs. 97-104

    

  • External double reference method to study concentration and temperature dependences of chemical shifts determined on a unified scale

    Y. Tamiya, M. Mekata, K. Mizuno

    págs. 105-114

    

  • Dynamics and metastable surface structure of double atomic layer of water molecules and ions at the interface between KBr(c) and water

    K. Ichikawa

    págs. 115-122

    

  • Dynamics and structure of an amphiphilic triblock copolymer of styrene and 5-(N,N-diethylamino) isoprene in selective solvents

    F. M. de Bittencourt, I. C. Riegel

    págs. 123-132

    

  • Supercritical water: Local order and molecular dynamics

    T. Tassaing

    págs. 133-140

    

  • Local density inhomogeneities detected by Raman scattering in supercritical hexafluorobenzene

    M. I. Cabaco

    págs. 141-146

    

  • Critical Raman line shape behavior of fluid nitrogen

    M. Musso, F. Matthai

    págs. 147-156

    

  • Raman noncoincidence effect: A spectroscopic manifestation of the intermolecular vibrational coupling in dipolar molecular liquids

    M. G. Giorgini

    págs. 157-170

    

  • Spectroscopy of interparticle interactions in ionic and molecular liquids: Novel approaches

    S. A. Kirillov

    págs. 171-182

    

  • 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

    H. Abramczyk, I. Szymczyk

    págs. 183-188

    

  • Derivation of a molecular mechanics force field for cholesterol

    Z. Cournia, A. C. Vaiana, G. M. Ullmann

    págs. 189-196

    

  • Structure of the porphyrazine monolayer at the air-water interface: Computer simulation

    M. Kiselev, A. Borodin

    págs. 197-202

    

  • Translational and rotational dynamics in supercritical methanol from molecular dynamics simulation

    M. Chalaris

    págs. 203-214

    

  • Origin of the enhanced structural and reorientational relaxation rates in the presence of relatively weak dc electric fields

    A. Vegiri

    págs. 215-222

    

  • Transport properties of diatomic ions in moderately dense gases in an electrostatic field

    A. D. Koutselos

    págs. 223-230

    

  • Calculation of the free energy of solvation from molecular dynamics simulations

    P. F. B. Goncalves

    págs. 231-240

    

  • Vibration-rotation spectra of hydrogen halides in rare-gas liquids: Q-branch absorption

    J. M. M. Roco, Antonio Calvo Hernández, Alejandro Medina Domínguez, Santiago Velasco Maíllo

    • Texto completo

    págs. 241-246

    

  • Pressure dependence of the liquid structure and the Raman noncoincidence effect of liquid methanol revisited

    H. Torii

    págs. 247-254

    

  • Molecular structure, reorientational dynamics, and intermolecular interactions in the neat ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate

    J. H. Antony

    págs. 255-261