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DMol3 Scientific References - 2003

  1. Brahim Akdim, Xiaofeng Duan, and Ruth Pachter
    The Effects of O2 Adsorbates on Field Emission Properties of Single-Wall Carbon Nanotubes: A Density Functional Theory Study
    Nano Lett. 3 (2003) 1209.

  2. Alexander J.S., Allis D.G., Hudson B.S., and Ruhlandt-Senge K.
    An Examination of Metal-Ligand Binding Modes in Rubidium Diphenylmethanide.
    Journal of the American Chemical Society 125(49) (2003) 15002-15003.

  3. Andzelm, J., Govind, N., Fitzgerald, G., and Maiti, A.,
    A DFT study of methanol conversion to hydrocarbons in a zeolite catalyst
    Int. J. Quant. Chem. 91, 467 (2003).

  4. Michael T. Benson,
    Density Functional Investigation of Melamine-Formaldehyde Cross-Linking Agents. 1. Partially Substituted Melamine
    Ind. Eng. Chem. Res. 42 (2003) 4147.

  5. Caruso, F., Massa, L., Gindulyte, A., Pettinari, C., Marchetti, F., Pettinari, R., Ricciutelli, M., Costamagna, J., Canales, J., Tanski, J., and Rossi, M.,
    4-Acyl-5-pyrazolonato)titanium Derivatives: Oligomerization, Hydrolysis, Voltammetry, and DFT Study
    Eur. J. Inorg. Chem. 2003, 3221-3232.

  6. Zexing Cao, Zhaohui Zhou, Huilin Wan, Qianer Zhang, and Walter Thiel,
    Density Functional Calculations on the Binding of Dinitrogen to the FeFe Cofactor in Fe-Only Nitrogenase: FeFeco(m6-N2) as Intermediate in Nitrogen Fixation,
    Inorg. Chem. 42 (2003) 6986.

  7. Dance, I.,
    Inorganic Intermolecular Motifs, and their Energies
    CrystEngComm., 5 (37), 208-221 (2003).

  8. Dance, I.,
    The consequences of an interstitial N atom in the FeMo cofactor of nitrogenase
    Chem. Commun., 324-325 (2003).

  9. Philip A. W. Dean, Keith Fisher, Don Craig, Michael Jennings, Ohenewa Ohene-Fianko, Marcia Scudder, Gary Willett, and Ian Dance,
    Nanoclusters of phenylphosphonium cations and cyanoferrate anions in the gas phase, and the principles of association of these ions in crystals,
    Dalton Trans.
    , 1520-1528 (2003).

  10. Chang-Geng Ding, Kari Laasonen, and Ari Laaksonen,
    Two Sulfuric Acids in Small Water Clusters
    J. Phys. Chem. A 107 (2003) 8648.

  11. Lambert van Eijck, Mark R. Johnson, and Gordon J. Kearley,
    Intermolecular Interactions in Bithiophene as a Model for Polythiophene
    J. Phys. Chem. A 107 (2003) 8980.

  12. Stefan Franzen, Weijuan Ni, and Binghe Wang,
    Study of the Mechanism of Electron-Transfer Quenching by Boron-Nitrogen Adducts in Fluorescent Sensors
    J. Phys. Chem. B 107 (2003) 12942

  13. Stefan Franzen,
    Use of Periodic Boundary Conditions To Calculate Accurate ‚b-Sheet Frequencies Using Density Functional Theory
    J. Phys. Chem. A 107 (2003) 9898.

  14. Govind, N., Petersen, M., Fitzgerald, G., King-Smith, D., and Andzelm, J.,
    A generalized synchronous transit method for transition state location
    Computational Materials Science, 28 (2), 250 (2003).

  15. G. R. Hutchison, Y.-J. Zhao, B. Delley, A. J. Freeman, M. A. Ratner, and T. J. Marks
    Electronic structure of conducting polymers: Limitations of oligomer extrapolation approximations and effects of heteroatoms.
    Phys. Rev. B 68:035204 (2003).

  16. Mikhail Khoudiakov, Alejandro R. Parise, and Bruce S. Brunschwig,
    Interfacial Electron Transfer in FeII(CN)64-Sensitized TiO2 Nanoparticles: A Study of Direct Charge Injection by Electroabsorption Spectroscopy
    J. Am. Chem. Soc. 125 (2003) 4637.

  17. Orita, H., and Itoh, N.,
    Adsorption of CO on Ni(755) Surface: Ab Initio Periodic Density Functional Study,
    Chem. Phys. Lett.
    369 (2003) 305.

  18. Orita, H., Uchida, K., and Itoh, N.,
    Adsorption of Thiophene on an MoS2 Cluster Model Catalyst: Ab Initio Density Functional Study,
    J. Mol. Catal. A 193 (2003) 197.

  19. Orita, H., Uchida, K., and Itoh, N.,
    Ab Initio Density Functional Study of the Structural and Electronic Properties of an MoS2 Catalyst Model: A Real Size Mo27S54Cluster,
    J. Mol. Catal. A 195 (2003) 173.

  20. N. Papageorgiou, Y. Ferro, E. Salomon, A. Allouche, J. M. Layet, L. Giovanelli, and G. Le Lay
    Geometry and electronic structure of lead phthalocyanine: Quantum calculations via density-functional theory and photoemission measurements
    Phys. Rev. B 68, 235105 (2003)

  21. Stewart F. Parker, Stephen M. Bennington, Anibal. J. Ramirez-Cuesta, Gudrun Auffermann, Welf Bronger, Henryk Herman, Kenneth P. J. Williams, and Tim Smith
    Inelastic Neutron Scattering and Raman Spectroscopies and Periodic DFT Studies of Rb2PtH6 and Rb2PtD6
    J. Am. Chem. Soc.
    125 (2003) 11656.

  22. Petersen P., Schulberg M. T., Gochberg L. A.,
    Appl. Phys. Lett.
    , 2003, 82, 2041.

  23. S. Picozzi, T. Shishidou, A. J. Freeman, and B. Delley
    First-principles prediction of half-metallic ferromagnetic semiconductors: V- and Cr-doped BeTe.
    Phys. Rev. B 67: 165203 (2003).

  24. S. Picozzi, A. Pecchia, M. Gheorghe, A. Di Carlo, P. Lugli, B. Delley, and M. Elstner
    Schottky barrier height at an organic/metal junction: A first-principles study of PTCDA/X (X=Al, Ag) contacts.
    Phys. Rev. B 68:195309 (2003).

  25. S. Santucci, S. Picozzi, F. DiGregorio, L. Lozzi, C. Catalini, L. Valentini and B. Delley
    NO2 and CO2 gas adsorption on carbon nanontubes: experiment and theory
    J. Chem. Phys. 119:10904 (2003).

  26. Eleonora Spano, Said Hamad, and C. Richard A. Catlow,
    Computational Evidence of Bubble ZnS Clusters,
    J. Phys. Chem. B 107 (2003) 10337.

  27. Stark, K. B.; Gallas, J.M., Zajac, G. W. ; Eisner, M.; Golab, T. J.;
    Spectroscopic Study and Simulation from Recent Structural Models for Eumelanin: II. Oligomers,
    J. Chem. Phys. B 2003, 107(13), 11558-11562.

  28. R. Windiks and B. Delley
    Massive thermostatting in isothermal density functional molecular dynamics simulations
    J. Chem. Phys. 119 (2003) 2481.

  29. Sung Hoon Yang, Won Ho Jo, Seok Kyun Noh
    Density functional study of the insertion mechanism for ethylene-styrene copolymerization with constrained geometry catalysts
    J. Chem. Phys. 119 (2003) 1824.

  30. Gui Yu, Shiwei Yin, Yunqi Liu, Zhigang Shuai, and Daoben Zhu,
    Structures, Electronic States, and Electroluminescent Properties of a Zinc(II) 2-(2-Hydroxyphenyl)benzothiazolate Complex
    J. Am. Chem. Soc. 125 (2003) 14816.

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