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Results: 1-13 |
Results: 13
Intensities of the vibrational spectra of siliceous zeolites by molecular dynamics calculations. I. Infrared spectra
Authors: Bornhauser, P Bougeard, D
Citation: P. Bornhauser et D. Bougeard, Intensities of the vibrational spectra of siliceous zeolites by molecular dynamics calculations. I. Infrared spectra, J PHYS CH B, 105(1), 2001, pp. 36-41
Computer modeling of the infrared spectra of zeolite catalysts
Authors: Smirnov, KS Bougeard, D
Citation: Ks. Smirnov et D. Bougeard, Computer modeling of the infrared spectra of zeolite catalysts, CATAL TODAY, 70(1-3), 2001, pp. 243-253
Parallel between infrared characterisation and ab initio calculations of CO adsorption on sulphided Mo catalysts
Authors: Travert, A Dujardin, C Mauge, F Cristol, S Paul, JF Payen, E Bougeard, D
Citation: A. Travert et al., Parallel between infrared characterisation and ab initio calculations of CO adsorption on sulphided Mo catalysts, CATAL TODAY, 70(1-3), 2001, pp. 255-269
Intensities of the vibrational spectra of siliceous zeolites by molecular dynamics calculations. II - Raman spectra
Authors: Bornhauser, P Bougeard, D
Citation: P. Bornhauser et D. Bougeard, Intensities of the vibrational spectra of siliceous zeolites by molecular dynamics calculations. II - Raman spectra, J RAMAN SP, 32(4), 2001, pp. 279-285
Inelastic neutron scattering spectra of zeolite frameworks - experiment and modeling
Authors: Jobic, H Smirnov, KS Bougeard, D
Citation: H. Jobic et al., Inelastic neutron scattering spectra of zeolite frameworks - experiment and modeling, CHEM P LETT, 344(1-2), 2001, pp. 147-153
Theoretical study of the MoS2 (100) surface: A chemical potential analysisof sulfur and hydrogen coverage
Authors: Cristol, S Paul, JF Payen, E Bougeard, D Clemendot, S Hutschka, F
Citation: S. Cristol et al., Theoretical study of the MoS2 (100) surface: A chemical potential analysisof sulfur and hydrogen coverage, J PHYS CH B, 104(47), 2000, pp. 11220-11229
Vibrational spectra and structure of kaolinite: A computer simulation study
Authors: Bougeard, D Smirnov, KS Geidel, E
Citation: D. Bougeard et al., Vibrational spectra and structure of kaolinite: A computer simulation study, J PHYS CH B, 104(39), 2000, pp. 9210-9217
Cluster approach of active sites in an MoS2 catalyst
Authors: Faye, P Payen, E Bougeard, D
Citation: P. Faye et al., Cluster approach of active sites in an MoS2 catalyst, J MOL MODEL, 5(3), 1999, pp. 63-71
A molecular dynamics study of structure and short-time dynamics of water in kaolinite
Authors: Smirnov, KS Bougeard, D
Citation: Ks. Smirnov et D. Bougeard, A molecular dynamics study of structure and short-time dynamics of water in kaolinite, J PHYS CH B, 103(25), 1999, pp. 5266-5273
Fermi resonance between the vibrations of the hydrogen atom adsorbed at the (111) face of the diamond surface
Authors: Ermoshin, VA Bougeard, D Kazanskii, AK Smirnov, KS
Citation: Va. Ermoshin et al., Fermi resonance between the vibrations of the hydrogen atom adsorbed at the (111) face of the diamond surface, OPT SPECTRO, 86(3), 1999, pp. 339-345
Analysis of infrared and Raman spectra calculated by molecular dynamics
Authors: Henssge, E Dumont, D Fischer, D Bougeard, D
Citation: E. Henssge et al., Analysis of infrared and Raman spectra calculated by molecular dynamics, J MOL STRUC, 483, 1999, pp. 491-496
Influence of cobalt on a model of an MoS2 hydrodesulfurization catalyst
Authors: Faye, P Payen, E Bougeard, D
Citation: P. Faye et al., Influence of cobalt on a model of an MoS2 hydrodesulfurization catalyst, J CATALYSIS, 183(2), 1999, pp. 396-399
Spectroscopic investigations and molecular dynamics studies of cationic exchanged EMT zeolites
Authors: Bougeard, D Bremard, C Dumont, D Le Maire, M Manoli, JM Potvin, C
Citation: D. Bougeard et al., Spectroscopic investigations and molecular dynamics studies of cationic exchanged EMT zeolites, J PHYS CH B, 102(52), 1998, pp. 10805-10816
Risultati: 1-13 |