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Institut Laue-Langevin

The Computing for Science (CS) group supports ILL scientists, students and visitors in a number of activities including data analysis, instrument simulation and sample simulation.

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Publications

Publications

Combined neutron scattering and numerical modelling studies on various systems by ILL scientists have been published in the following articles

General

  • "Neutrons and Numerical Methods - N2M"
    Guest editors: M.R. Johnson, G.J. Kearley and H. Büttner, Americam Institute of Physics Conference Proceedings (1999) 479  
  • "Methodes numeriques et simulations"
    G. J. Kearley and B. Nicolai, J. Phys. IV France (2000) 10 237  
  • "Special issue of Chemical Physics: Condensed Matter Structure And Dynamics: A Combined Neutron Scattering And Numerical Modelling "
    Guest editors: M.R. Johnson, G.J. Kearley and J. Eckert, Chem Phys (2000) 216


Proton tunnelling

  • "Neutrons And Numerical Methods - A New Look At Rotational Tunnelling" 
    M.R. Johnson and G.J. Kearley, Annual Report ILL (1996) 37

  • "A High Resolution, Inelastic Neutron Scattering Investigation Of Tunnelling Methyl Groups In Aspirin"
    M.R. Johnson, B. Frick and H.P. Trommsdorff, Chem. Phys.Letts. 258 (1996) 187

  • "The Origin And Temperature Dependence Of The Single Particle, Methyl- Group Rotational Potential In Acetic Acid"
    M.R. Johnson, M. Neumann, B. Nicolai, P. Smith and G.J. Kearley, Chem. Phys. 215 (1997) 343

  • "Methyl Group Tunnelling - A Quantitative Probe Of Atom-Atom Potentials"
    M. Neumann and M.R. Johnson, J. Chem. Phys.107 (1997) 1725

  • "Rotation/precession of NH3 groups in Hofmann clathrates."
    M. Neumann, G. J. Kearley, Chem. Phys., 215, 253 (1997)

  • "Intramolecular rotational coupling of inequivalent CH3 groups."
    B. Nicolai, G. J. Kearley, O. Randl, F. Fillaux, And H. P. Trommsdorff, Physica B 234-236, 76 (1997).

  • "Inelastic neutron scattering study of methyl tunnelling in an oriented single-crystal of 2,6-dimethylpyrazine at low temperature and rotational-potential calculations."
    B. Nicolai, E. Kaiser, F. Fillaux, G. J. Kearley, A. Cousson W. Paulus, Chem. Phys., 226, 1 (1998).

  • "Neutrons and Numerical Methods"
    M.R. Johnson and G.J.Kearley, Neutron News 9 (1998) 17

  • "Translational/Rotational Coupling Of The Hindered CH3 Quantum Rotor In Lithium Acetate"
    P.Schiebel, G.J.Kearley and M.R. Johnson, J. Chem. Phys.108 (1998) 2375

  • "Measured and Calculated Rotational Tunnelling Dynamics in Methyl Acetate"
    M.A. Neumann, M.R. Johnson, A. Aibout and A.J. Horsewill, Chem. Phys.229 (1998) 245

  • "The crystal structure and low-temperature methyl groups dynamics of cobalt and nickel acetates"
    B.Nicolai, G.J.Kearley, M.R.Johnson, F.Fillaux and E. Suard, J. Chem.Phys. 109 (1998) 9062

  • "Rotational tunnelling of methyl group in the hydroquinone/acetonitrile clathrate: A combined deuteron NMR, INS and computational study"
    A. Detken, H. Zimmerman, U. Haeberlen, M.R. Johnson and P. Schiebel, Chem. Phys. 238 (1998) 301

  • "Rotation-precession and rotor-rotor coupling in 4-methyl pyridine"
    M.A. Neumann, M. Plazanet and M.R. Johnson, Proceedings of the "Neutrons and Numerical Methods" workshop, Institut Laue-Langevin Dec 1998, AIP Conference Proceedings 479 (1999) p212

  • "Methyl dynamics in durene: a crystallographic, spectroscopic and molecular mechanics investigation"
    M.A. Neumann, M.R. Johnson, P. Radaelli, H.P. Trommsdorff and S.F. Parker, J. Chem.Phys. 110 (1999) 516

  • "Methyl group dynamics in paracetamol and acetanilide: probing the static properties of intermolecular hydrogen bonds formed by peptide groups"
    M.R. Johnson, M.Prager, H. Grimm, M.A. Neumann, G.J. Kearley and C.C. Wilson, Chem. Phys.244 (1999) 49

  • "Quantitative atom-atom potentials from rotational tunnelling; their extraction and their use"
    M.R. Johnson and G.J. Kearley, Annual Review of Physical Chemistry 51 (2000) 297-321

  • "Structure of the trihalogenomesitylenes and tunnelling of their methyl group protons"
    J. Meinnel, M. Mani, A. Cousson, F. Boudjada, W. Paulus and M.R. Johnson, Chem Phys 261 (2000) 165-188

  • "Lattice-parameter dependence of translation/rotation coupling potentials."
    G. J. Kearley, H. G. Buttner, P. Schiebel.Physica B. 276-278 258 (2000).

  • "L'effet tunnel et les protéines"
    M.R. Johnson and G.J. Kearley, Pour La Science (French Edition of Scientific American) March 2001 64-69

  • "Structure of manganese diacetate tetrahydrate and low-temperature methyl-group dynamics."
    B. Nicolaï, G. J. Kearley, A. Cousson, W. Paulus, F. Fillaux, F. Gentner, L. Schröder, and D. Watkin., Acta Cryst., B57 36 (2001)

  • "Order-disorder transition in acetylacetone driven by coupled quatum dynamics"
    A. Geis, H.P. Trommsdorff, N. Jones, A. J. Horsewill and M.R. Johnson, ILL Ann Rpt (2001) p84

  • "Structure and dynamics of the keto and enol forms of acetylacetone in the solid state"
    M.R. Johnson, N. Jones, A. Geis, A. J. Horsewill and H.P. Trommsdorff, J. Chem. Phys. 116 (2002) 5694

  • "Tunnelling systems in molecular crystals ; studies by optical spectroscopy and neutron scattering"
    M. Plazanet, A. Geis, M.R. Johnson and H.P. Trommsdorff, J. Lum. 98 (2002) 197

  • "Molecular deformations of halogeno-mesitylenes in the crystal: structure, methyl group rotational tunneling, and numerical modeling"
    M. Plazanet, M.R. Johnson, A. Cousson, J. Meinnel, H.P. Trommsdorff, Chem Phys 285 (2002) 309

  • "Proton tunnelling in the hydrogen bonds of halogen substituted derivatives of benzoic acid studied by NMR relaxometry; the case of large asymmetry"
    A. J. Horsewill, C.J. McCloin, H-P. Trommsdorff and M.R. Johnson, Chem. Phys. 291 (2003) 41-52

  • "Rotation-precession and rotor-rotor coupling in 4-methyl pyridine"
    M.A. Neumann, M. Plazanet, M.R. Johnson and H-P. Trommsdorff, J.Chem.Phys. (in press 2003)

  • "Neutron scattering and numerical modelling - from quantum tunnelling of molecular rotors to molecular vibrations"
    M.R. Johnson, G.J. Kearley and H.P. Trommsdorff, Hercules Proceedings (in press 2003)

Nach oben


Molecular vibrations and phonons

  • "Vibrational force field of imidazole from inelastic neutron scattering"
    Loeffen P.W., Pettifer R. F., Fillaux F., Kearley G.J., J.Chem.Phys., 103, 8444 (1995)

  • "Symmetrised quantum-mechanical force-fields and INS spectra: s-triazine, trichloror-s-triazine and pyrazine"
    G. J. Kearley, J. Tomkinson, A. Navarro, J. J. Lopez Gonzalez, M. Fernandez Gomez, Chem. Phys., 216, 323 (1997)

  • "Evaluation of ab-initio calculations using INS. A test case: azines"
    A. Navarro, M. Fernandez, J. J. Lopez, J. Tomkinson, G. J. Kearley, Physica B241 247 (1998)

  • "Test of vibrational eigen vectors from different ab-initio levels for the pyrimidine molecule using inelastic neutron scattering"
    A. Navarro, M. Fernandez, J. J. Lopez, J. Tomkinson, G. J. Kearley, Physica B241 475 (1998)

  • "Density functional theory and Ab Initio methods applied to the analysis of inelastic neutron scattering spectra"
    A. Navarro, M. Fernandez-Gomez, J. J. Lopez-Gonzalez, F. Partal, J.Tomkinson And G. J. Kearley, CP497 Neutrons and Numerical Methods-N2M, Editors: M. R. Johnson, G. J. Kearley and H. G. Buttner, The American Institut of Physics, pp172 (1999)

  • "Inelastic Neutron Scattering Spectrum and Quantum Mechanical Calculation of the Internal Vibrations of Pyrimidine"
    A. Navarro, M. Fernandez-Gomez, J. J. Lopez-Gonzalez, M-P. Fernandez-Liencres, E. Martinez-Torres, J. Tomkinson , G. J. Kearley., J. Phys. Chem., 103, 5833 (1999)

  • "Single molecule dynamics in a molecular cluster - semi-empirical approach"
    M. Plazanet, M.R. Johnson and G.J. Kearley, Physica B - Proceedings of ECNS 276-278 (2000) 228-229

  • "The vibrational spectrum of solid ferrocene by inelastic neutron scattering"
    E. Kemner, I. M. de Schrepper, G. J. Kearley and U. A. Jayasooriya,J.Chem. Phys., 112, 10926 (2000)

  • "The structure and dynamics of crystalline durene by neutron scattering and numerical modelling using density functional methods"
    M. Plazanet, M.R. Johnson, J.D. Gale, T. Yildirim, G.J. Kearley, M.T.Fernández-Díaz, D. Sánchez-Portal, E. Artacho, J.M. Soler, P. Ordejón, A.Garcia, H.P. Trommsdorff, Chem. Phys 261 (2000) 189-204

  • "Vibrational Analysis of the inelastic neutron scattering spectrum of pyridine"
    F. Partal, M. Fernandez-Gomez, J. J. Lopez-Gonzalez, A. Navarro and G.J. Kearley, Chem. Phys., 261, 239 (2000)

  • "Structure and vibrational dynamics of the strongly hydrogen-bonded model peptide: n-methyl acetamide"
    G.J. Kearley, M.R. Johnson, M. Plazanet and E. Suard, J. Chem. Phys.115 (2001) 2614

  • "The vibrational spectrum of crystalline benzoic acid: inelastic neutron scattering and DFT calculations"
    M. Plazanet, N. Fukushima, M.R. Johnson, A.J. Horsewill and H-P. Trommsdorff, J. Chem. Phys. 115 (2001) 3241

  • "Accurate determination of the potential energy surface for crystalline benzoic acid"
    M. Plazanet, N. Fukushima, M.R. Johnson, A.J. Horsewill and H-P. Trommsdorff, Proceedings of the ILL Millenium Symposium (2001) 108

  • "Location and Vibrations of Hydrogen in La-2C3H1.5."
    G. Auffermann, A. Simon, Th. Gulden, G. J. Kearley and A. Ivanov., Z.Anor. Allg. Chem., 627, 307, (2001)

  • "Measurement and ab-initio modelling of the inelastic neutron scattering of solid melamine . Evidence of the anisotropy in the external-modes spectrum"
    M. Paz Fernandez-Liencres, A. Navarro, J. J. Lopez-Gonzalez, M. Fernandez-Gomez, J. Tomkinson and G. J. Kearley., Chem. Phys., 266, 1 (2001)

  • "Short N-H ...O hydrogen bonds: neutron diffraction, inelastic neutron scattering and computational results"
    I.D. Williams, S.M.F. Lo, J.A.K. Howard, J.A. Cowan, G.J. McIntyre, M.R. Johnson and A. Ivanov, ILL Ann Rpt (2001) p38

  • "Modelling molecular vibrations in extended hydrogen-bonded networks - crystalline bases of rna and dna and the nucleosides"
    M. Plazanet, N. Fukushima and M.R. Johnson, Chem. Phys. 280 (2002) 53

  • "Lattice dynamics and methyl group rotations of 2-butyne"
    O. Kirstein, M.Prager, M.R. Johnson and S.F.Parker, Appl. Phys. A74  [Suppl.] S1323-S1325

  • "Lattice dynamics and methyl rotational excitations in 2-butyne"
    O. Kirstein, M. Prager, M.R.Johnson and S.F.Parker, JCP 117 (2002) 1313

  • "Dispersion of vibrational modes in benzoic acid crystals"
    M.R. Johnson and H-P. Trommsdorff, Chem. Phys. Letts. 364(2002)34-38

  • "Vibrational spectroscopy of orientd Kevlar fibres, a model beta-sheet compound"
    M. Plazanet, M.R. Johnson, T. Forsyth, A. Ivanov, J. Stride and K. Garder, ILL Ann Rpt (2002)p86

  • "Lattice dynamics and guest-host coupling in clathrate hydrates"
    J. Baumert, C. Gutt, M.R. Johnson, W. Press and J. Tse, ILL Ann Rpt (2002)p84

  • "Ab initio calculations and INS measurements of vibrational modes of urea"
    M.R. Johnson, K. Parlinski, I. Natkaniec and B. Hudson, Chem. Phys. 291 (2003) p53-60

  • "Intermolecular Interactions in Bithiophene as a Model for Polythiophene"
    L. van Eijck,M.R. Johnson,G.J. Kearley, J. Phys. Chem. A. (in press 2003)

  • "Lattice-dynamical and ground-state properties of CaF2 studied by inelastic neutron scattering and density-functional methods"
    K. Schmalzl, D. Strauch and H. Schober, Phys. Rev. B (in press 2003)

  • "Temperature and volume dependent properties of CaF2 studied by inelastic neutron scattering and density functional methods"
    K. Schmalzl, D. Strauch and H. Schober, Physica B - ECNS 2003 conference proceedings (in press 2003)

  • "The vibrational spectrum of magnesium hydride from inelastic neutron scattering and Density Functional Theory"
    H. G. Schimmel, M. R. Johnson, G. J. Kearley, A. J. Ramirez-Cuesta, J. Huot and F. M. Mulder, Materials Science and Engineering B (in press 2003)

Nach oben


Crystal structures

  • "The crystal structure and methyl group dynamics in the room-temperature and low-temperature phases of lithium acetate dihydrate"
    G. J. Kearley, B. Nicolai, P.G. Radaelli, F. Fillaux, J. Solid State Chem., 126, 184 (1996)

  • "ND3-density distribution in orientationally disordered Ni(ND3)6Cl2 observed by means of Laue diffraction"
    P. Schiebel, K. Burger, H. G. Buttner, G. J. Kearley, M. Lehmann and W. Prandl., J. Phys. Condens. Matter 12 8567 (2000)

  • "The low temperature phase transition in octane and its possible generalisation to other n-alkanes"
    M.A. Neumann, M.R. Johnson and P.G. Radaelli , Chem Phys 266 (2001) 53-68

  • "Low-Temperature Crystal Structure of S-Camphor Solved From Powder Synchrotron X-ray Diffraction Data by Simulated Annealing"
    M. Brunelli, A.N. Fitch, A.J. Mora, J. Solid State Chem. (2001)

  • "Modelling, Refinement and Analysis of the Bi2O3-related Superstructure in the Bi3NbO7 system"
    C.D.Ling and M.R.Johnson, J.Solid State. Chem. (in press 2003)

Nach oben


Plastic crystals

  • "Dynamics of plastic crystals: a combined computer simulation and quasielastic neutron scattering analysis"
    J. Combet and A. Martin, ILL Annual Report (2000) 70

Nach oben


Absorption problems

  • "Probing Host-Guest interactions in Zeolites; a diffraction and molecular modelling study"
    C. Baehtz, H. Fuess, M.R. Johnson, A.W. Hewat, ILL Annual Report (2000) 68

  • "Single wall carbon nanotubes: from one to two-dimensional adsorption"
    M. Muris, M.Bienfait, P.Zeppenfeld, N. Dupont-Pavlovsky, P. Wass, M.Johnson, T. Wilson and O.E. Wilches, ILL Ann Rpt (2001) p82

  • "Diffraction study of Ar adsorbed on carbon nanotubes"
    M.Bienfait, P.Zeppenfeld, N. Dupont-Pavlovsky, J-P. Palmari, M.Johnson, T. Wilson, M. DePies and O.E. Wilches, Phys. Rev. Lett. 91 (2003) 035503

  • "Neutron diffraction and numerical modellinginvestigation of methane adsorption on bundles of carbon nanotubes"
    M.R. Johnson, S. Rols, P. Wass, M. Bienfait, P. Zeppenfeld, N. Dupont-Pavlovsky, Chem. Phys. 293 (2003) 217-230 

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Inclusion compounds

  • "Dynamics of alkane chains included in an organic matrix: Molecular dynamics simulation and comparison with neutron scattering experiment"
    N-D. Morelon, G.R. Kneller, M. Ferrand, A. Grand, J.C. Smith and M. Bée, J. Chem Phys 109 (1998) 2883

  • "Molecular dynamics simulation of a channel-type inclusion compound: comparison with neutron scattering experiments"
    N-D Morelon, M. Bée and J. Combet, Chem Phys 261 (2000) 75

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Liquids, glasses

  • "Dynamic Structure Factor of a Helium-Neon Dense Gas Mixture: Crossover from Hydrodynamics to the Microscopic Regime"
    E. Enciso, N. G. Almarza, P. Dominguez, M. A. Gonzalez, and F. J. Bermejo, Phys. Rev. Letters 74 (1995) 4233

  • "Dynamic correlations in liquid and glassy selenium: search for intermediate scales"
    M. A. Gonzalez, J. L. J. Severiano, N. G. Almarza, E. Enciso, and F. J. Bermejo, J. Non-Cryst. Solids 205-207 (1996) 485

  • "Collective excitations in Crystals Composed of Disparate Mass Particles"
    E. Enciso, N. G. Almarza, M. A. Gonzalez, F. J. Bermejo, R. Fernandez-Perea, and F. Bresme, Phys. Rev. Letters 81 (1998) 4432

  • "Relaxional Dynamics in the glassy, supercooled-liquid and orientational-disordered-crystal phases of a polymorphic molecular material"
    M. Jimenez-Ruiz, M. A. Gonzalez, F. J. Bermejo, M. A. Miller, N. O. Birge,I. Cendoya, and A. Alegria, Phys. Rev. B59 (1999) 9155

  • "Ethanol Force-fields: A Molecular Dynamics study of polarization effects on different phases"
    M. A. Gonzalez, E. Enciso, F. J. Bermejo, and M. Bee, J. Chem. Phys.110 (1999) 8045

  • "Glassy dynamics in supercooled-liquid and glassy ethanol: a Molecular Dynamics study"
    M. A. Gonzalez, E. Enciso, F. J. Bermejo, and M. Bee, Phys. Rev. B61 (2000) 6654

  • "Molecular approach to the interpretation of the dielectric relaxation spectrum of a molecular glass-former"
    M. A. Gonzalez, E. Enciso, F. J. Bermejo, M. Jimenez-Ruiz, and M. Bee, Phys. Rev. E61 (2000) 3884

  • "Neutron Investigation of the Ion Dynamics in Liquid Mercury: Evidence for Collective Excitations"
    L. E. Bove, F. Sacchetti, C. Petrillo, B. Dorner, F. Formisano and F. Barocchi, Phys. Rev. Lett. 87, 215504 (2001)

  • "Reentrant miscibility in fluids with spherical interactions"
    N. G. Almarza, E. Enciso, M.F. Garcia, M.A. Gonzalez, and F.J. Bermejo, Phys. Rev. E 64, 012501 (2001)

  • "Partial-ordering of supercooled liquid ethanol into a rotator-phase crystal as an example of entropy-driven transitions"
    C. Cabrillo, F. J. Bermejo, M. Jimenez-Ruiz, M.T. Fernandez-Diaz, M. A. Gonzalez, and D. Martin, J. Non-Cryst. Solids 287, 252 (2001)

  • "Partial-ordering of supercooled liquid ethanol into a rotator-phase crystal as an entropy-driven transition"
    C. Cabrillo, F. J. Bermejo, M. Jimenez-Ruiz, M.T. Fernandez-Diaz, M. A. Gonzalez, and D. Martin y Marero, Phys. Rev. B 64, 064206 (2001)

  • "Self-dynamics and collective dynamics of liquid mercury"
    L.E. Bove, F. Sacchetti, C. Petrillo, B. Dorner, F. Formisano, M. Sampoli and F. Barocchi, Phil Mag B 82, 265 (2002)

  • "Dynamic structure factor of liquid mercury"
    L.E. Bove, F. Sacchetti, C. Petrillo, F. Barocchi, B. Dorner, F. Formisano and M. Sampoli, J. Non-Cryst. Solids 307-310 (2002)

  • "Chemical isomerism as a key to explore free-energy landscapes in disordered matter"  
    C. Talon, F. J. Bermejo, C. Cabrillo, G. J. Cuello, M. A. Gonzalez, J. W. Richardson, Jr., A. Criado, M. A. Ramos, S. Vieira, F. L. Cumbrera, and L.M. Gonzalez, Phys. Rev. Letters 88, 115506 (2002)

  • "The virial coefficients of hard hypersphere binary mixtures"
    E. Enciso, N. G. Almarza, M. A. Gonzalez, and F. J. Bermejo, Mol. Phys.100, 1941 (2002)

  • "A non-equilibrium molecular dynamics approach to fluid transfer through microporous membranes"  
    E. Enciso, N. G. Almarza, S. Murad, and M. A. Gonzalez, Mol. Phys. 100, 2337 (2002)

  • "A comparative study of the low-frequency dynamics of the two isomers of propanol"  
    C. Talon, G. J. Cuello, M. A. Gonzalez, F. J. Bermejo, C. Cabrillo and R. Connatser, Chem. Phys. 292, 263 (2003)

  • "Molecular Dynamics Simulations of liquid Gallium at 320 K and 970 K"
    L.E. Bove, F. Sacchetti, C. Petrillo, F. Formisano, M. Sampoli and F. Barocchi, Phil. Mag. B, accepted (2003)

  • "Dynamic structure factor of liquid Gallium: neutrons and simulations"
    L.E. Bove, F. Formisano, F. Sacchetti, C. Petrillo, A. Ivanov, B. Dorner and F. Barocchi, Phys. Rev. B, submitted (2003)

Nach oben


Proteins

  • "Molecular Dynamics simulation evidences of a boson peak in protein hydration water"
    A. Paciaroni, A.R. Bizzarri, S. Cannistraro,Phys. Rev. E 57 R6277 (1998)

  • "Incoherent Neutron Scattering of copper Azurin: a comparison with Molecular Dynamics simulation results"
    A. Paciaroni, C. Arcangeli, A.R. Bizzarri, A. Desideri, M.E. Stroppolo, S.Cannistraro, Eur. Biophys. J. 28 447 (1999)

  • "Neutron scattering evidence of a boson peak in protein hydration water"
    A. Paciaroni, A.R. Bizzarri, S. Cannistraro, Phys. Rev. E 60 R2476 (1999)

  • "Low frequency anomalies in hydrated copper Azurin: neutron scattering and MD simulation studies"
    A. Paciaroni, A.R. Bizzarri and S. Cannistraro, J. Mol.Liquids. 84 (2000) 3.

  • "Monte Carlo analysis of the elastic incoherent neutron scattering data in hydrated Azurin"
    A. Paciaroni, F. Sacchetti and S. Cannistraro, Chem.Phys. 261 39 (2000)

Nach oben


Zeolites

  • "Water in wairakite: a water zeolite model"
    C. M. B. Line, G. J. Kearley, E. Suard, A. N. Fitch And I. Swainson, Physica B 234-236, 79 (1997)

  • "The librational and vibrational spectra of water in natrolite, Na2Al2Si3O10.2H2O, compared with ab-initio calculations"
    C. M. B. Line, G. J. Kearley, Chem. Phys., 234, 207 (1998)

  • "An inelastic incoherent neutron scattering study of water in small-pored zeolites and other water-bearing minerals"
    C. M. B. Line and G. J .Kearley, J. Chem. Phys., 112 9058 (2000)

Nach oben


Virtual experiments

  • "Virtual neutron scattering experiments"
    V. Hugouvieux, E. Farhi, M.R. Johnson and W. Kob, Physica B - ECNS conference proceedings (in press 2003)

Nach oben