BIOVIA Materials Studio

Solve key materials and chemical research problems with an integrated, multi-scale modeling environment that delivers a complete range of simulation methods.

DMol3 Scientific References - 2005

  1. Aidi Zhao et al.,
    Controlling the Kondo Effect of an Adsorbed Magnetic Ion Through Its Chemical Bonding,
    Science 309 (2 September 2005) 1542–1544A
  2. J. Behler, B. Delley, S. Lorenz, K. Reuter and M. Scheffler,
    Dissociation of O2 at Al(111): The Role of Spin Selection Rules,
    Phys. Rev. Lett. 94 (2005) 036104 (abstract)
  3. Yue Hu et al.,
    Mechanism of tantalum adhesion on SiLKTM,
    Applied Physics Letters 87 (2005) 123501 (abstract)
  4. Giannis Mpourmpakis, George E. Froudakis, Antonis N. Andriotis, Madhu Menon,
    Carbon-nanotube tips with edge made of a transition metal,
    Applied Physics Letters 87 (2005) 193105 (abstract)
  5. Hyoungki Park, Jijun Zhao and Jian Ping Lu,
    Distinct properties of single-wall carbon nanotubes with monovalent sidewall additions,
    Nanotechnology 16 (2005) 635–638 (abstract)
  6. G W Morley et al.,
    Hyperfine structure of Sc@C82 from ESR and DFT,
    Nanotechnology 16 (2005) 2469–2473 (abstract)
  7. M. Pivetta, F. Patthey, I. Barke, H. Hövel, B. Delley and W.-D. Schneider,
    Gap opening in the surface electronic structure of graphite induced by adsorption of alkali atoms: photoemission experiments and density functional calculations,
    Phys. Rev. B 71 (2005) 165430 (abstract)
  8. Zheng-Zheng Chen and Chong-Yu Wang,
    First-principles study on the effect of impurities at the front of cracks in α-Fe,
    Physical Review B 72 (2005) 104101 (abstract)
  9. Sang Soo Han, Sung Hoon Lee, Jeung Ku Kang, and Hyuck Mo Lee,
    High coverage of hydrogen on a (10,0) single-walled boron nitride nanotube,
    Physical Review B 72 (2005) 113402 (abstract)
  10. I. Bertoni, T.O. Mason, J.E. Medvedeva, A.J. Freeman, K.R. Poeppelmeier and B. Delley,
    Tunable conductivity and conduction mechanism in an ultraviolet light activated electronic conductor,
    J. Appl. Phys. 97 (2005) 103713 (abstract)
  11. Dong-Bo Zhang, Jiang Shen, and Nan-Xian Chen,
    First principles study of the carbon-(silicon-) doped La13 clusters,
    J. Chem. Phys. 122 (2005) 114305 (abstract)
  12. Yoichi Yamaguchi,
    Effects of fluorination on electronic and excited states of fused zinc oligoporphyrins,
    J. Chem. Phys. 122 (2005) 184702 (abstract)
  13. M. Simeoni, C. De Luca, S. Picozzi, S. Santucci and B. Delley,
    Interaction between zigzag single-wall carbon nanotubes and polymers: A density-functional study,
    J. Chem. Phys. 122 (2005) 214710
  14. D. Schaniel, Th. Woike, B. Delley, J. Schefer and M. Imlau,
    Comment on 'Theoretical study of the photoinduced transfer...',
    J. Chem. Phys. 123 (2005) 047101
  15. Young-Kyu Han and Jaehoon Jung,
    Does the Al13 core exist in the Al13 polyhalide Al13In(n=1–12) clusters?,
    J. Chem. Phys. 123 (2005) 101102 (abstract)
  16. Karin Nienhaus, John S. Olson, Stefan Franzen, and G. Ulrich Nienhaus,
    The Origin of Stark Splitting in the Initial Photoproduct State of MbCO,
    J. Am. Chem. Soc. 127 (2005) 40–41 (abstract)
  17. Yi Liao et al.,
    Systematic Study of the Structure-Property Relationship of a Series of Ferrocenyl Nonlinear Optical Chromophores,
    J. Am. Chem. Soc. 127 (2005) 2758–2766 (abstract)
  18. Gui Yu et al.,
    Structures, Electronic States, Photoluminescence, and Carrier Transport Properties of 1,1-Disubstituted 2,3,4,5-Tetraphenylsiloles,
    J. Am. Chem. Soc. 127 (2005) 6335–6346 (abstract)
  19. Ian Dance,
    The Hydrogen Chemistry of the FeMo-co Active Site of Nitrogenase
    J. Am. Chem. Soc. 127 (2005) 10925–10942 (abstract)
  20. Anna Masternak, Grazyna Wenska, Jan Milecki, Bohdan Skalski, and Stefan Franzen,
    Solvatochromism of a Novel Betaine Dye Derived from Purine,
    J. Phys. Chem. A 109 (2005) 759–766 (abstract)
  21. Libero J. Bartolotti and Paul W. Ayers,
    An Example Where Orbital Relaxation Is an Important Contribution to the Fukui Function,
    J. Phys. Chem. A 109 (2005) 1146–1151 (abstract)
  22. Vladimir A. Basiuk,
    Interaction of Porphine and Its Metal Complexes with C60 Fullerene: A DFT Study,
    J. Phys. Chem. A 109 (2005) 3704–3710 (abstract)
  23. Klaus B. Stark, James M. Gallas , Gerry W. Zajac, Joseph T. Golab, Shirley Gidanian, Theresa McIntire, and Patrick J. Farmer,
    Effect of Stacking and Redox State on Optical Absorption Spectra of Melanins-Comparison of Theoretical and Experimental Results,
    J. Phys. Chem. B, 109 (2005) 1970–1977 (abstract)
  24. Takehiko Sasaki, Fusao Nakagawa, and Yasuhiro Iwasawa,
    Bound Site of Mo Atoms and Its Local Structure in a Mo/HY Catalyst Characterized by Extended X-ray Absorption Fine Structure and Density Functional Calculation,
    J. Phys. Chem. B 109 (2005) 2128–2138 (abstract)
  25. David G. Barton and Simon G. Podkolzin,
    Kinetic Study of a Direct Water Synthesis over Silica-Supported Gold Nanoparticles,
    J. Phys. Chem. B 109 (2005) 2262–2274 (abstract)
  26. Li-Qiong Wang, Kim F. Ferris, Samina Azad and Mark H. Engelhard
    Adsorption and Reaction of Methanol on Stoichiometric and Defective SrTiO3(100) Surfaces
    J. Phys. Chem. B, 109 (2005) 4507–4513 (abstract)
  27. Chaoyang Zhang, Yuanjie Shu, Xinfeng Wang, Xiaodong Zhao, Bisheng Tan, and Rufang Peng,
    A New Method to Evaluate the Stability of the Covalent Compound: By the Charges on the Common Atom or Group,
    J. Phys. Chem. B 109 (2005) 6592–6596 (abstract)
  28. Santanu Chaudhuri and James T Muckerman,
    First-Principles Study of Ti-Catalyzed Hydrogen Chemisorption on an Al Surface: A Critical First Step for Reversible Hydrogen Storage in NaAlH4,
    J. Phys. Chem. B 109 (2005) 6952–6957
  29. Abhijit Chatterjee, Takeo Ebina, and Fujio Mizukami,
    Effects of Water on the Structure and Bonding of Resorcinol in the Interlayer of Montmorillonite Nanocomposite: A Periodic First Principle Study,
    J. Phys. Chem. B 109 (2005) 7306–7313 (abstract)
  30. Jorge A. Ascencio, Ana C. Rincon, and Gerardo Canizal,
    Synthesis and Theoretical Analysis of Samarium Nanoparticles: Perspectives in Nuclear Medicine,
    J. Phys. Chem. B 109 (2005) 8806–8812 (abstract)
  31. Mizuki Tada, Norimichi Kojima, Yasuo Izumi, Toshiaki Taniike, and Yasuhiro Iwasawa
    Chiral Self-Dimerization of Vanadium Complexes on a SiO2 Surface for Asymmetric Catalytic Coupling of 2-Naphthol: Structure, Performance, and Mechanism
    J. Phys. Chem. B, 109 (2005) 9905–9916 (abstract)
  32. Simon G. Podkolzin, Olga V. Manoilova, and Bert M. Weckhuysen,
    Relative Activity of La2O3, LaOCl, and LaCl3 in Reaction with CCl4 Studied with Infrared Spectroscopy and Density Functional Theory Calculations,
    J. Phys. Chem. B 109 (2005) 11634–11642 (abstract)
  33. Hideo Orita and Yasuji Inada,
    DFT Investigation of CO Adsorption on Pt(211) and Pt(311) Surfaces from Low to High Coverage,
    J. Phys. Chem. B 109 (2005) 22469–22475 (abstract)
  34. Ciezak, J. A., Trevino, S. F.,
    The inelastic neutron scattering spectra of α-3-amino-5-nitro-1,2,4-2H-triazole: Experiment and DFT calculations,
    Chemical Physics Letters, Feb 2005
  35. Ryzhkov, M. V., Ivanovskii, A. L., Delley, B. T.,
    Electronic structure and geometry optimization of nanoparticles Fe2C, FeC2, Fe3C, FeC3 and Fe2C2,
    Chemical Physics Letters 404 (2005) 400–408 (abstract)
  36. Lu, Q. L., Zhu, L. Z., Ma, L., Wang, G. H.,
    Magnetic properties of Co/Cu and Co/Pt bimetallic clusters
    Chemical Physics Letters 407 (2005) 176–179 (abstract)
  37. Yasuyuki Ishikawa et al.,
    A density-functional study of the energetics of H2O dissociation on bimetallic Pt/Ru nanoclusters,
    Chemical Physics Letters 411 (2005) 404–410 (abstract)
  38. Ciezak, J. A., Trevino, S. F.,
    The molecular structure and inelastic neutron scattering spectra of 2,6-Diamino-3,5-dinitropyrazine,
    Journal of Molecular Structure: THEOCHEM 723 (2005) 241–244 (abstract)
  39. Hongzhou Zhang, Xianggui Qu and Howard Ando,
    A simple method for reaction rate prediction of ester hydrolysis,
    Journal of Molecular Structure: THEOCHEM 725 (2005) 31–37 (abstract)
  40. Zhang Chaoyang, Shu Yuanjie, Zhao Xiaodong, Dong Haishan and Wang Xinfeng,
    Computational investigation on HEDM of azoic and azoxy derivatives of DAF, FOX-7, TATB, ANPZ and LLM-105,
    Journal of Molecular Structure: THEOCHEM 728 (2005) 129–134 (abstract)
  41. Danhong Zhou, Ning He, Yuqing Wang, Gang Yang, Xianchun Liu and Xinhe Bao,
    DFT study of the acid strength of MCM-22 with double Si/Al substitutions in 12MR supercage,
    Journal of Molecular Structure: THEOCHEM 756 (2005) 39–46 (abstract)
  42. Schaftenaar, G., de Wijs, G. A., Sanchez-Portal, D., Vlieg, E.,
    Quantum mechanics calculations on the diastereomeric salts of cyclic phosphoric acids with ephedrine,
    Journal of Molecular Structure: THEOCHEM, Mar 2005
  43. Yanagisawa, S., Tsuneda, T., Hirao, K., Matsuzaki, Y.,
    Theoretical investigation of adsorption of organic molecules onto Fe(110) surface,
    Journal of Molecular Structure: THEOCHEM, Mar 2005
  44. Florencia Calaza, Dario Stacchiola, M. Neurock and Wilfred T. Tysoe,
    Structure and decomposition pathways of vinyl acetate on Pd(111),
    Surface Science 598 (2005) 263–275 (abstract)
  45. Xiaofeng Duan, Brahim Akdim and Ruth Pachter,
    A theoretical study of Cs adsorption at tips of single-wall carbon nanotubes: field emission properties,
    Applied Surface Science 243 (2005) 11–18 (abstract)
  46. G. Schürer and W. Peukert,
    Prediction of thermodynamic properties from pure compound information: Characterization of fullerenes,
    Applied Surface Science 252 (2005) 512–518 (abstract)
  47. Ferro, Y., Jelea, A., Marinelli, F., Brosset, C., Allouche, A.,
    Density functional theory and molecular dynamic studies of hydrogen interaction with plasma-facing graphite surfaces and the impact of boron doping
    Journal of Nuclear Materials 337-339 (2005) 897–901 (abstract)
  48. Kitchin, J. R., Norskov, J. K., Barteau, M. A., Chen, J. G.,
    Trends in the chemical properties of early transition metal carbide surfaces: A density functional study
    Catalysis Today 105 (2005) 66–73 (abstract)
  49. Jian-jie Liang
    Theoretical insight on tailoring energetics of Mg hydrogen absorption/desorption through nano-engineering,
    Applied Physics A: Materials Science & Processing, 80 (1), 173 (2005)
  50. Iain D. H. Oswald, David R. Allan, Graeme M. Day, W. D. Samuel Motherwell, and Simon Parsons
    Realizing Predicted Crystal Structures at Extreme Conditions: The Low-Temperature and High-Pressure Crystal Structures of 2-Chlorophenol and 4-Fluorophenol
    Crystal Growth & Design, 5 (3), 1055-1071, (2005) (abstract)
  51. Rehr, J. J., Ankudinov, A. L.,
    Progress in the theory and interpretation of XANES
    Coordination Chemistry Reviews 249 (2005) 131–140 (abstract)
  52. D. Schaniel, Th. Woike, B. Delley, C. Boskovic, D. Biner, K. Kraemer, U.-U. Guedel
    Long-lived light-induced metastable states in trans-[Ru(NH3)4(H2O)NO]Cl3H2O and related compounds
    Phys. Chem. Chem. Phys., 7, 1164 - 1170, (2005).
  53. Selvam, P., Tsuboi, H., Koyama, M., Kubo, M., Miyamoto, A.,
    Tight-binding quantum chemical molecular dynamics method: a novel approach to the understanding and design of new materials and catalysts
    Catalysis Today 100 (2005) 11–25 (abstract)
  54. Raj Pal Sharma, Ritu Bala, Rajni Sharma and Valeria Ferretti,
    Binding of inorganic oxo-anions to cationic cobaltammine: Synthesis, characterization, X-ray structures determination and DFT calculations of [Co(NH3)6]Cl2(ClO3), [Co(NH3)6]Br2(ClO3) and [Co(NH3)6]Cl2(IO3) · H2O,
    Inorganica Chimica Acta 358 (2005) 3457–3464 (abstract)
  55. F. Tavazza, R. Wagner, A.M. Chaka and L.E. Levine,
    Vacancy formation energy near an edge dislocation: A hybrid quantum-classical study,
    Materials Science and Engineering A 400-401 (2005) 72–75 (abstract)
  56. Zheng-Zheng Chen and Chong-Yu Wang,
    First-principles study on the effects of co-segregation of Ti, B and O on the cohesion of the α-Fe grain boundary,
    J. Phys.: Condens. Matter 17 (2005) 6645-6652 (abstract)
  57. J. Zhao, J. Wang, J. Jellinek, S. Yoo, and X.C. Zeng,
    Stuffed fullerene structures for medium-sized silicon clusters,
    European Physical Journal D 34 (2005) 35-37 (abstract)
  58. Hui Cao, Jing Ma, Guiling Zhang, and Yuansheng Jiang,
    Borole/Thiophene Cooligomers and Copolymers with Quinoid Structures and Biradical Characters,
    Macromolecules 38 (2005) 1123–1130 (abstract)
  59. Kazuhisa Sugimoto et al.,
    Syntheses of α-arbutin-α-glycosides and their inhibitory effects on human tyrosinase,
    Journal of Bioscience and Bioengineering 99 (2005) 272–276 (abstract)
  60. T. López et al.,
    Study of the sodium phenytoin effect on the formation of sol-gel SiO2 nanotubes by TEM,
    Optical Materials 27 (2005) 1270–1275 (abstract)
  61. Daniel K. Barnhill, Andrew L. Sargent and William E. Allen,
    Participation of host 'spacer' atoms in carboxylic acid binding: implications for amino acid recognition,
    Tetrahedron 61 (2005) 8366–8371 (abstract)

Browse By:

Materials Studio Search Tool Tops 15,000 References

Want to see if your material has been studied using BIOVIA Materials Studio? Now you can search over 15,000 indexed references in the Materials Studio reference database. Type in any material or topic you are working on to see if others have studied it using Materials Studio.


How to Innovate faster: A materials science webinar series