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DMol3 Scientific References - 2004

  1. Allis D. G., Kosmowski M. E., and Hudson B. S.
    The Inelastic Neutron Scattering spectrum of H3B:NH3 and the Reproduction of Its Solid-State Features by Periodic DFT.
    J. Am. Chem. Soc. 126 (2004) 7756-7757.
  2. Allis D. G., Prinzbach H., and Hudson B. S.
    Inelastic Neutron Scattering Spectra of Pagodane: Experiment and DFT Calculations.
    Chemical Physics Letters, 386 (2004) 356-363.
  3. Allis D. G. and Hudson B. S.
    Inelastic Neutron Scattering Spectra of NaBH4 and KBH4: Reproduction of Anion Mode Shifts via Periodic DFT.
    Chemical Physics Letters, 385 (2004) 166-172.
  4. Alvarez-Ramirez, F., Martinez-Magadan, J. M., Gomes, J. R. B., Illas, F.,
    On the geometric structure of the (0001) hematite surface
    Surface Science, 558, (2004) 4-14 (abstract)
  5. Hideo Orita, Isao Nakamura and Tadahiro Fujitani,
    Adsorption and decomposition of NO on stepped and K-deposited Pd surfaces: a comparison of NO stretching vibrational frequencies calculated by density functional theory and measured by infrared spectroscopy,
    Surface Science 571 (2004) 102–116 (abstract)
  6. Max Petersen,
    Theoretical study of reaction mechanisms of ZrCl4 with hydrated and hydroxylated Si(1 0 0) surfaces,
    Computational Materials Science 30 (2004) 77–80 (abstract)
  7. Yosslen Aray, Jesus Rodrıguez, David Santiago Coll, Carlos Gonzalez, and Manuel Marquez
    Exploring the Nature of Wetting by Water of Surfaces of Alkane-Amidethiols Adsorbed on Gold Using the Electrostatic Potential Topology
    J. Phys. Chem. B, 108, 18942-18948 (2004) (abstract)
  8. Barto, R. R., Jr., Frank, C. W., Bedworth, P. V., Ermer, S., Taylor, R. E.;
    Near-Infrared Optical Absorption Behavior in High-ß Nonlinear Optical Chromophore-Polymer Guest-Host Materials. 1. Continuum Dielectric Effects in Polycarbonate Hosts
    J. Phys. Chem. B. 108 (25); 8702-8715 (2004) (abstract)
  9. Bhat, K. L., Braz, V., Laverty, E., Bock, C. W.,
    The effectiveness of a primary aliphatic amino group as an internal Lewis base on the formation of a boron–oxygen–carbon linkage: a computational study
    Journal of Molecular Structure: THEOCHEM, 712 (2004) 9-19 (abstract)
  10. Brewer, S. H., Allen, A. M., Lappi, S. E., Chasse, T. L., Briggman, K. A., Gorman, C. B., and Franzen, S.,
    Infrared Detection of a Phenylboronic Acid Terminated Alkane Thiol Monolayer on Gold Surfaces,
    Langmuir 20 (2004) 5512.
  11. Brewer, S. H., Franzen, S.,
    Calculation of the electronic and optical properties of indium tin oxide by density functional theory
    Chemical Physics, 300 (2004) 285-293 (abstract)
  12. Caruso, F., Tanski, J., Villegas-Estrada, A., Rossi, M.,
    Structural Basis for Antioxidant Activity of trans-Resveratrol: Ab Initio Calculations and Crystal and Molecular Structure
    J. Agric. Food Chem., 52(24), 7279-7285 (2004) (abstract)
  13. Abhijit Chatterjee, Takeo Ebina, Yoshio Onodera, and Fujio Mizukami
    Effect of exchangeable cation on the swelling property of 2:1 dioctahedral smectite-A periodic first principle study
    J. Chem. Phys, 120 (2004) 3414–3424 (abstract)
  14. K. Chen, L. R. Zhao and John S. Tse
    A first-principles survey of γ/γ' interface strengthening by alloying elements in single crystal Ni-base superalloys
    Materials Science and Engineering A, 365: 1-2 (2004) (abstract)
  15. Choi, Y. S., Park, K. A., Kim, C., Lee, Y. H.;
    Oxygen Gas-Induced Lip-Lip Interactions on a Double-Walled Carbon Nanotube Edge
    J. Am. Chem. Soc. 126(30); 9433-9438 (2004) (abstract)
  16. Cramariuc, O., Hukka, T. I., Rantala, T. T.,
    A DFT study of asymmetric meso-substituted porphyrins and their zinc complexes
    Chemical Physics, Oct 2004
  17. Dance, I.;
    The Mechanism of Nitrogenase. Computed Details of the Site and Geometry of Binding of Alkyne and Alkene Substrates and Intermediates
    J. Am. Chem. Soc. 126(38); 11852-11863 (2004) (abstract)
  18. Day, G. M., Chisholm, J., Shan, N., Motherwell, W. D. S., Jones, W.
    An Assessment of Lattice Energy Minimization for the Prediction of Molecular Organic Crystal Structures
    Cryst. Growth Des., 4 (6); 1327-1340 (2004) (abstract)
  19. van Eijck, L., Senthilkumar, K., Siebbeles, L. D. A., Kearley, G. J.,
    A quantative study of the charge-transfer between conjugated thiophene rings in vibrationally excited states
    Physica B, 350 (2004) 220-223 (abstract)
  20. Elihn, K., Larsson, K.,
    A theoretical study of the thermal fragmentation of ferrocene
    Thin Solid Films, 458 (2004) 325-329 (abstract)
  21. Fa, W., Hu, F., Dong, J.,
    Band gap variations in an AFM tip-deformed metallic carbon nanotube
    Physics Letters A, Oct 2004
  22. Fa, W., Yang, X., Chen, J., Dong, J.,
    Optical properties of the semiconductor carbon nanotube intramolecular junctions
    Physics Letters A, 323, 122-131 (2004) (abstract)
  23. Ferro, Y., Marinelli, F., Jelea, A., Allouche, A.,
    Adsorption, diffusion, and recombination of hydrogen on pure and boron-doped graphite surfaces
    J. Chem. Phys., 120(24), 11882-11888 (2004) (abstract)
  24. George, G. N., Prince, R. C., Gailer, J., Buttigieg, G. A., Denton, M. B., Harris, H. H., Pickering, I. J.;
    Mercury Binding to the Chelation Therapy Agents DMSA and DMPS and the Rational Design of Custom Chelators for Mercury
    Chem. Res. Toxicol. 17 (8); 999-1006 (2004) (abstract)
  25. Tomas K. Hirsch and Lars Ojamae
    Quantum-Chemical and Force-Field Investigations of Ice Ih: Computation of Proton-Ordered Structures and Prediction of Their Lattice Energies
    J. Phys. Chem. B 108, 15856-15864 (2004) (abstract)
  26. Hudson B. S., Braden D. A., Allis D. G., Jenkins T., Baronov S., Middleton C., Withnall R., and Brown C. M.
    The Crystalline Enol of 1,3-Cyclohexanedione and its Complex with Benzene: Vibrational Spectra, Simulation of Structure and Dynamics and Evidence for Cooperative Hydrogen Bonding
    Journal of Physical Chemistry A 108 (2004) 7356-7363.
  27. Jamrozik, J., Zak, G., Grochowski, J., Markiewicz, M., Serda, P.,
    The structure of substituted spirans derived from benzo-1,5-dithiepine and benzo-1,5-dioxepine systems.
    Journal of Molecular Structure, 687 (2004) 79-86 (abstract)
  28. Jamrozik, J., Zak, G., Grochowski, J., Markiewicz, M., Serda, P.,
    Structural characterization of new dispiranes and postulated molecular structure of their propellane isomers
    Journal of Molecular Structure, 691 (2004) 39-44 (abstract)
  29. Kearley, G. J., Eijck, L.v., van Well, A. A.,
    Local structure in a polymer-electrolyte model system with and without nanoparticles
    Physica B, Jul 2004
  30. Lappi, S. E., Franzen, S.,
    Eigenvector mapping: a method for discerning solvent effects on vibrational spectra
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Jan 2004
  31. Lappi, S. E., Smith, B., Franzen, S.,
    Infrared spectra of H216O, H218O and D2O in the liquid phase by single-pass attenuated total internal reflection spectroscopy
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 60(11) (2004) 2611-2619 (abstract)
  32. L. Lozzi, S. Santucci, S. La Rosa, B. Delley, and S. Picozzi
    Electronic structure of crystalline copper phthalocyanine
    J. Chem. Phys. 121, 1883, (2004).
  33. L. Lozzi, S. Picozzi, S. Santucci, C. Cantalini and B. Delley
    Photoemission and theoretical investigations on NO2 doping of copper phthalocyanine thin films
    J. Electron Spectroscopy and Related Phenomena, 137-140 (2004)
  34. Maresca, O., Pellenq, R. J. -M., Marinelli, F., Conard, J.,
    A search for a strong physisorption site for H in Li-doped porous carbons
    J. Chem. Phys. 121 (2004) 12548–12558 (abstract)
  35. Martins Alho, M. A., D'Accorso, N. B., Ochoa, C., Castro, A., Calderon, F., Chana, A., Reviriego, F., Paez, J. A., Campillo, N. E., Martinez-Grueiro, M.,
    Synthesis and nematocide activity of S-glycopyranosyl-6,7-diarylthiolumazines
    Bioorganic and Medicinal Chemistry, Aug 2004
  36. Manoilova, O. V., Podkolzin, S. G., Tope, B., Lercher, J., Stangland, E. E., Goupil, J.-M., Weckhuysen, B. M.;
    Surface Acidity and Basicity of La2O3, LaOCl, and LaCl3 Characterized by IR Spectroscopy, TPD, and DFT Calculations
    J. Phys. Chem. B. 108(40); 15770-15781 (2004) (abstract)
  37. R. Monnier and B. Delley
    Properties of LaB6 elucidated by density functional theory.
    Phys. Rev. B 70, 193403, (2004).
  38. Montejo, M., Navarro, A., Kearley, G. J., Vazquez, J., Lopez-Gonzalez, J. J.
    Intermolecular Charge Transfer and Hydrogen Bonding in Solid Furan
    J. Am. Chem. Soc. 126 (46); 15087-15095 (2004) (abstract)
  39. Moses, S., Brewer, S. H., Lowe, L. B., Lappi, S. E., Gilvey, L. B. G., Sauthier, M., Tenent, R. C., Feldheim, D. L., Franzen, S.
    Characterization of Single- and Double-Stranded DNA on Gold Surfaces
    Langmuir, 20 (25); 11134-11140 (2004) (abstract)
  40. Ng, H.T., Han, J., Yamada, T., Nguyen, P., Chen, Y.P., and Meyyappan, M.,
    Single Crystal Nanowire Vertical Surround-Gate Field-Effect Transistor
    Nano Lett. 4 (2004) 1247.
  41. Ni, W., Kaur, G., Springsteen, G., Wang, B., Franzen, S.,
    Regulating the fluorescence intensity of an anthracene boronic acid system: a B-N bond or a hydrolysis mechanism?
    Bioorganic Chemistry, 32(6) (2004) 571-581 (abstract)
  42. Orita, H., Itoh, N., and Inada, Y.,
    All Electron Scalar Relativistic Calculations on Adsorption of CO on Pt(111) with Full-geometry Optimization: A Correct Estimation for CO Site-preference,
    Chem. Phys. Lett 384 (2004) 271.
  43. Orita, H., and Itoh, N.,
    Adsorption of N2 and N2O on Ni(755) Surface: Ab Initio Periodic Density Functional Study,
    Surf. Sci. 550 (2004) 166.
  44. Orita, H., and Itoh, N.,
    Adsorption of Thiophene on Ni(100), Cu(100), and Pd(100) Surfaces: Ab Initio Periodic Density Functional Study,
    Surf. Sci. 550 (2004) 177.
  45. Orita, H., and Itoh, N.,
    Simulation of Phenol Formation from Benzene with a Pd Membrane Reactor: Ab Initio Periodic Density Functional Study,
    Appl. Catal. A 258 (2004) 17.
  46. Orita, H., Uchida, K., and Itoh, N.,
    A Volcano-type Relationship between the Adsorption Energy of Thiophene on Promoted MoS2 Cluster-model Catalysts and the Experimental HDS Activity: Ab Initio Periodic Density Functional Study,
    Appl. Catal. A 258 (2004) 115.
  47. Parker, S.F., Jeans, R., Devonshire, R.,
    Inelastic neutron scattering, Raman spectroscopy and periodic DFT study of purine
    Vibrational Spectroscopy, 35 (2004) 173-177 (abstract)
  48. Penzien, J., Abraham, A., van Bokhoven, J.A., Jentys, A., Muller, T.E., Sievers, C., and Lercher, J.A.,
    Generation and Characterization of Well-Defined Zn2+ Lewis Acid Sites in Ion Exchanged Zeolite BEA
    J. Phys. Chem. B 108 (2004) 4116-4126 (abstract)
  49. W. F. Perger, Jijun Zhao, Miguel Blanco, and Ravi Pandey
    First-Principles Intermolecular Binding Energies in Molecular Crystals with Optimized Basis Sets
    AIP Conf. Proc. 706, 251 (2004)
  50. S. Picozzi, S. Santucci, L. Lozzi, L. Valentini and B. Delley
    Ozone adsorption on carbon nanotubes: The role of Stone-Wales defects
    J. Chem Phys. 120:7147 (2004).
  51. Ramirez-Cuesta, A. J.,
    aCLIMAX 4.0.1, The new version of the software for analyzing and interpreting INS spectra
    Computer Physics Communications, 687, (2004) 79-86 (abstract)
  52. Rodriguez J. A., Liu P., Dvorak J., Jirsak T., Gomes J., Takahashi Y., and Nakamura K.,
    The interaction of oxygen with TiC(001): Photoemission and first-principles studies
    J. Chem Phys 121 (2004) 465.
  53. Seo, K., Kim, C., Kim, B., Lee, Y.H., Song, K.,
    Growth Energetics of Single-Wall Carbon Nanotubes with Carbon Monoxide,
    J. Chem. Phys. B 108 (2004) 4308.
  54. M. Simeoni, S. Picozzi and B. Delley
    An ab-initio study of pentacene on Aluminum (100) surface
    Surf. Sci. 562, 43, (2004)
  55. Tada, M., Sasaki, T., and Iwasawa, Y.,
    Design of a Novel Molecular-Imprinted Rh-Amine Complex on SiO2 and Its Shape-Selective Catalysis for alpha-Methylstyrene Hydrogenation,
    J. Phys. Chem. B 108 (2004) 2918.
  56. Wang, Y., Yang, G., Zhou, D., Bao, X
    Density Functional Theory Study of Chemical Composition Influence on the Acidity of H-MCM-22 Zeolite
    J. Phys. Chem. B. 108 (47), 18228-18233 (2004) (abstract)
  57. Xiaojun Wu, Jinlong Yang, J. G. Hou, Qingshi Zhu ,
    Hydrogen adsorption on zigzag (8,0) boron nitride nanotubes
    The Journal of Chemical Physics, Oct 2004
  58. Yoichi Yamaguchi,
    Theoretical prediction of electronic structures of fully π-conjugated zinc oligoporphyrins with curved surface structures
    J. Chem. Phys., 120, (2004) (abstract)
  59. Yan, J. A., Wang, C. Y., Duan, W. H., and Wang, S. Y.,
    Electronic states and doping effect of carbon in the edge-dislocation core of bcc iron,
    Phys. Rev. B 69 (2004) 214110.
  60. Young-Kyu Han, Jaehoon Jung,
    Structure and stability of AlI clusters
    The Journal of Chemical Physics, Oct 2004
  61. Dong-Bo Zhang and Jiang Shen
    First principles study of the stability and electronic structure of the icosahedral La[sub 13], La[sup -1][sub 13], and La[sup +1][sub 13] clusters
    J. Chem. Phys. 120, 5081 (2004)
  62. Dong-Bo Zhang and Jiang Shen
    Ground state, growth, and electronic properties of small lanthanum clusters
    J. Chem. Phys. 120, 5104 (2004)
  63. Mingyong Sun, Alan E. Nelson, John Adjaye,
    Correlating the electronic properties and HDN reactivities of organonitrogen compounds: an ab initio DFT study,
    Journal of Molecular Catalysis A: Chemical 222 (2004) 243–251 (abstract)

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