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 - 2006

  1. Bin Li, Jin Zhao, Ken Onda, Kenneth D. Jordan, Jinlong Yang, Hrvoje Petek,
    Ultrafast Interfacial Proton-Coupled Electron Transfer,
    Science 311 (2006) 1436–1440 (abstract)
  2. Satya Bulusu, Xi Li, Lai-Sheng Wang, and Xiao Cheng Zeng,
    Evidence of hollow golden cages,
    Proc. Nat. Acad. Sci. USA 103 (2006) 8326 (abstract)
  3. Y. P. Zhang, K. S. Yong, H. S. O. Chan, G. Q. Xu and X. S. Wang,
    Formation of copper clusters on a thiophene mediated Si(111)-(7x7) surface via molecular anchors,
    Applied Physics Letters 88 (2006) 123106 (abstract)
  4. Qimin Yan, Gang Zhou, Shaogang Hao, Jian Wu, and Wenhui Duan,
    Mechanism of nanoelectronic switch based on telescoping carbon nanotubes,
    Applied Physics Letters 88 (2006) 173107 (abstract)
  5. Chong-an Di, Gui Yu, Yunqi Liu, Xinjun Xu, Yabin Song, and Daoben Zhu,
    Effective modification of indium tin oxide for improved hole injection in organic light-emitting devices,
    Applied Physics Letters 89 (2006) 033502 (abstract)
  6. Kee-Sun Sohn, Sang Ho Cho, Sung Soo Park, Namsoo Shin,
    Luminescence from two different crystallographic sites in Sr6BP5O20:Eu2+,
    Applied Physics Letters 89 (2006) 051106 (abstract)
  7. Z. G. Chiragwandi, K. Gillespie, Q. X. Zhao, M. Willander, I. Panas,
    Ultraviolet driven negative current and rectifier effect in self-assembled green fluorescent protein device,
    Applied Physics Letters 89 (2006) 162909 (abstract)
  8. Chenchen Wang, Gang Zhou, Jian Wu, Bing-Lin Gu, and Wenhui Duan,
    Effects of vacancy-carboxyl pair functionalization on electronic properties of carbon nanotubes,
    Applied Physics Letters 89 (2006) 173130 (abstract)
  9. Johan M. Carlsson and Matthias Scheffler,
    Structural, Electronic, and Chemical Properties of Nanoporous Carbon,
    Physical Review Letters 96 (2006) 046806 (abstract)
  10. Shoji Yamanaka et al.,
    Electron Conductive Three-Dimensional Polymer of Cuboidal C60,
    Physical Review Letters 96 (2006) 076602 (abstract)
  11. X. Y. Cui, B. Delley, A. J. Freeman, and C. Stampfl,
    Magnetic Metastability in Tetrahedrally Bonded Magnetic III-Nitride Semiconductors,
    Physical Review Letters 97 (2006) 016402 (abstract)
  12. Shiqiang Hao, Bernard Delley, Stan Veprek, and Catherine Stampfl,
    Superhard Nitride-Based Nanocomposites: Role of Interfaces and Effect of Impurities,
    Physical Review Letters 97 (2006) 0861022 (abstract)
  13. Hyo-Shin Ahn, Seung-Cheol Lee, Seungwu Han, Kwang-Ryeol Lee, and Doh-Yeon Kim,
    Ab initio study of the effect of nitrogen on carbon nanotube growth,
    Nanotechnology 17 (2006) 909–912 (abstract)
  14. M Simeoni, S Santucci, S Picozzi and B Delley,
    Defective aluminium nitride nanotubes: a new way for spintronics? A density functional study,
    Nanotechnology 17 (2006) 3166–3174 (abstract)
  15. Baolin Wang, Jijun Zhao, Xiaoshuang Chen, Daning Shi and Guanghou Wang,
    Structures and quantum conductances of atomic-sized copper nanowires,
    Nanotechnology 17 (2006) 3178–3182 (abstract)
  16. Li Ma, Jijun Zhao, Jianguang Wang, Baolin Wang, and Guanghou Wang,
    Lowest-energy endohedral fullerene structures of SiN (30 ≤ N ≤ 39) clusters by density functional calculations,
    Physical Review A 73 (2006) 063203 (abstract)
  17. Jinlan Wang, Mingli Yang, Julius Jellinek and Guanghou Wang,
    Dipole polarizabilities of medium-sized gold clusters,
    Physical Review A 74 (2006) 023202 (abstract)
  18. Wei Fa, Jian Zhou, Chuanfu Luo, and Jinming Dong,
    Cagelike Au32 detected in relativistic density-functional calculations of optical spectroscopy,
    Physical Review B 73 (2006) 085405 (abstract)
  19. Z. C. Tu, Q. X. Li and X. Hu,
    Theoretical determination of the necessary conditions for the formation of ZnO nanorings and nanohelices,
    Physical Review B 73 (2006) 115402 (abstract)
  20. Jijun Zhao, Xiaolan Zhou, Xiaoshuang Chen, Jinlan Wang and Julius Jellinek,
    Density-functional study of small and medium-sized Asn clusters up to n=28,
    Physical Review B 73 (2006) 115418 (abstract)
  21. Li Ma, Jijun Zhao, Jianguang Wang, Baolin Wang, Qiliang Lu and Guanghou Wang,
    Growth behavior and magnetic properties of SinFe (n=2–14) clusters,
    Physical Review B 73 (2006) 125439 (abstract)
  22. Galip H. Guvelioglu, Pingping Ma, Xiaoyi He, Robert C. Forrey, Hansong Cheng,
    First principles studies on the growth of small Cu clusters and the dissociative chemisorption of H2,
    Physical Review B 73 (2006) 155436 (abstract)
  23. Aloysius Soon, Mira Todorova, Bernard Delley, and Catherine Stampfl,
    Oxygen adsorption and stability of surface oxides on Cu(111): A first-principles investigation,
    Physical Review B 73 (2006) 165424 (abstract)
  24. Yuannan Xie and John A. Blackman,
    Ab initio and tight-binding calculations of noncollinear magnetism in manganese clusters,
    Physical Review B 73 (2006) 214436 (abstract)
  25. Bin Song, Chang-Hong Yao, and Pei-lin Cao,
    Density-functional study of structural and electronic properties of GanN (n=1–19) clusters,
    Physical Review B 74 (2006) 035306 (abstract)
  26. Jijun Zhao, Rui-Hua Xie, Xiaolan Zhou, Xiaoshuang Chen and Wei Lu,
    Formation of stable fullerenelike GanAsn clusters (6≤n≤9): Gradient-corrected density-functional theory and a genetic global optimization approach,
    Physical Review B 74 (2006) 035319 (abstract)
  27. Shiqiang Hao, Bernard Delley, and Catherine Stampfl,
    Structure and properties of TiN(111)/SixNy/TiN(111) interfaces in superhard nanocomposites: First-principles investigations,
    Physical Review B 74 (2006) 035402 (abstract)
  28. Jibiao Li, Ying Li, Shenglong Zhu, and Fuhui Wang,
    Symmetry-mediated H2O diffusion on Al{100},
    Physical Review B 74 (2006) 153415 (abstract)
  29. Jianming Jia, Daning Shi, Baolin Wang, and Jijun Zhao,
    Shell structures of sodium nanowires from atomistic simulations,
    Physical Review B 74 (2006) 205420 (abstract)
  30. Chris Knight, Sherwin J. Singer, Jer-Lai Kuo, Tomas K. Hirsch, Lars Ojamäe and Michael L. Klein,
    Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions,
    Physical Review E 73 (2006) 056113 (abstract)
  31. Jia Zhang et al.,
    Work function of (8,0) single-walled boron nitride nanotube at the open tube end,
    Journal of Applied Physics 99 (2006) 104309 (abstract)
  32. Xiaojun Wu, Jinlong Yang, J. G. Hou, Qingshi Zhu,
    Defects-enhanced dissociation of H2 on boron nitride nanotubes,
    Journal of Chemical Physics 124 (2006) 054706 (abstract)
  33. Wei Fa and Jinming Dong,
    Possible ground-state structure of Au26: A highly symmetric tubelike cage,
    Journal of Chemical Physics 124 (2006) 114310 (abstract)
  34. Haitao Liu, Shanying Wang, Gang Zhou, Jian Wu, and Wenhui Duan,
    Structural, electronic, and magnetic properties of manganese-doped Zn12O12 clusters: A first-principles study,
    Journal of Chemical Physics 124 (2006) 174705 (abstract)
  35. Boggavarapu Kiran, Anil K. Kandalam, and Puru Jena,
    Hydrogen storage and the 18-electron rule,
    Journal of Chemical Physics 124 (2006) 224703 (abstract)
  36. Xiaojun Wu, J. L. Yang, and X. C. Zeng,
    Adsorption of hydrogen molecules on the platinum-doped boron nitride nanotubes,
    Journal of Chemical Physics 125 (2006) 044704 (abstract)
  37. Xiaojun Wu and X. C. Zeng,
    Adsorption of transition-metal atoms on boron nitride nanotube: A density-functional study,
    Journal of Chemical Physics 125 (2006) 044711 (abstract)
  38. Young-Kyu Han and Jaehoon Jung,
    Structure and stability of the Al14 halides Al14In- (n=1–11): Can we regard the Al14 core as an alkaline earthlike superatom?,
    Journal of Chemical Physics 125 (2006) 084101 (abstract)
  39. Chuanfu Luo, Wei Fa, and Jinming Dong,
    Adsorption of O2 on tubelike Au24 and Au24- clusters,
    Journal of Chemical Physics 125 (2006) 084707 (abstract)
  40. Ji Luo, Zhong Qin Yang, Zeng Quan Xue, Wei Min Liu, and Jin Lei Wu,
    Near homogeneous variation of potentials in large systems and the electronic structure of molecular quantum dots,
    Journal of Chemical Physics 125 (2006) 094702 (abstract)
  41. David F. Plusquellic et al.,
    The microwave spectrum of a two-top peptide mimetic: The N-acetyl alanine methyl ester molecule,
    Journal of Chemical Physics 125 (2006) 104312 (abstract)
  42. Wei Fa, Chuanfu Luo, and Jinming Dong,
    Coexistence of ferroelectricity and ferromagnetism in tantalum clusters,
    Journal of Chemical Physics 125 (2006) 114305 (abstract)
  43. Satya Bulusu and X. C. Zeng,
    Structures and relative stability of neutral gold clusters: Aun (n=15–19),
    Journal of Chemical Physics 125 (2006) 154303 (abstract)
  44. L. Barrio et al.,
    A density functional theory study of the dissociation of H2 on gold clusters: Importance of fluxionality and ensemble effects,
    Journal of Chemical Physics 125 (2006) 164715 (abstract)
  45. Eeva Niemi et al.,
    Submolecular imaging of chloronitrobenzene isomers on Cu(111),
    Journal of Chemical Physics 125 (2006) 184708 (abstract)
  46. Kai Tan and Xin Lu,
    Electronic Structure and Redox Properties of the Open-Shell Metal-Carbide Endofullerene Sc3C2@C80: A Density Functional Theory Investigation,
    J. Phys. Chem. A 110 (2006) 1171–1176 (abstract)
  47. Damian G. Allis, Darya A. Prokhorova, and Timothy M. Korter,
    Solid-State Modeling of the Terahertz Spectrum of the High Explosive HMX,
    J. Phys. Chem. A 110 (2006) 1951–1959 (abstract)
  48. James M. Lightstone, Melissa J. Patterson, Ping Liu, and Michael G. White,
    Gas-Phase Reactivity of the Ti8C12+ Met-car with Triatomic Sulfur-Containing Molecules: CS2, SCO, and SO2,
    J. Phys. Chem. A 110 (2006) 3505–3513 (abstract)
  49. Damian G. Allis and Bruce S. Hudson,
    Inelastic Neutron Scattering Spectrum of Cs2[B12H12]: Reproduction of Its Solid-State Vibrational Spectrum by Periodic DFT,
    J. Phys. Chem. A 110 (2006) 3744–3749 (abstract)
  50. Jennifer A. Ciezak and S. F. Trevino,
    Inelastic Neutron Scattering Spectrum of Cyclotrimethylenetrinitramine: A Comparison with Solid-State Electronic Structure Calculations,
    J. Phys. Chem. A 110 (2006) 5149–5155 (abstract)
  51. Martin Salazar-Villanueva, Pedro H. Hernández Tejeda, Umapada Pal, Jose F. Rivas-Silva, Jose I. Rodríguez Mora, and Jorge A. Ascencio,
    Stable Tin (n = 2-15) Clusters and Their Geometries: DFT Calculations,
    J. Phys. Chem. A 110 (2006) 10274–10278 (abstract)
  52. K. L. Knappenberger, Jr., C. E. Jones, Jr., M. A. Sobhy, I. Iordanov, J. Sofo, and A. W. Castleman, Jr.,
    Anion Photoelectron Spectroscopy and Density Functional Investigation of Vanadium Carbide Clusters,
    J. Phys. Chem. A 110 (2006) 12814–12821 (abstract)
  53. Chaoyang Zhang,
    Investigation on the Correlation between the Interaction Energies of All Substituted Groups and the Molecular Stabilities of Nitro Compounds,
    J. Phys. Chem. A 110 (2006) 14029–14035 (abstract)
  54. G. M. Day, J. A. Zeitler, W. Jones, T. Rades, and P. F. Taday,
    Understanding the Influence of Polymorphism on Phonon Spectra: Lattice Dynamics Calculations and Terahertz Spectroscopy of Carbamazepine,
    J. Phys. Chem. B 110 (2006) 447–456 (abstract)
  55. Yanting Yang, Hua Geng, Shiwei Yin, Zhigang Shuai, and Junbiao Peng,
    First-principle Band Structure Calculations of Tris(8-hydroxyquinolinato)aluminum,
    J. Phys. Chem. B 110 (2006) 3180–3184 (abstract)
  56. Amitesh Maiti, Richard Gee, Robert Maxwell, and Andrew Saab,
    Mixed Aromatic-Alkyne System on a Pd Surface: A First-Principles Study ,
    J. Phys. Chem. B 110 (2006) 3499–3503 (abstract)
  57. Toshiaki Taniike, Mizuki Tada, Yoshitada Morikawa, Takehiko Sasaki, and Yasuhiro Iwasawa,
    Density Functional Theoretical Calculations for a Co2/γ-Al2O3 Model Catalyst: Structures of the γ-Al2O3 Bulk and Surface and Attachment Sites for Co2+ Ions,
    J. Phys. Chem. B 110 (2006) 4929–4936 (abstract)
  58. Jing Lu et al.,
    Evolution of the Electronic Properties of Metallic Single-Walled Carbon Nanotubes with the Degree of CCl2 Covalent Functionalization,
    J. Phys. Chem. B 110 (2006) 5655–5658 (abstract)
  59. Taro Yamada, Madomi Noto, Kaoru Shirasaka, Hiroyuki S. Kato, and Maki Kawai,
    Photoassisted Adsorption of Allylamine and 1-Butene on H:Si(111) Studied by Surface Vibrational Spectroscopies,
    J. Phys. Chem. B 110 (2006) 6740–6749 (abstract)
  60. Taro Yamada, Kaoru Shirasaka, Madomi Noto, Hiroyuki S. Kato, and Maki Kawai,
    Adsorption of Unsaturated Hydrocarbon Moieties on H:Si(111) by Grignard Reaction,
    J. Phys. Chem. B 110 (2006) 7357–7366 (abstract)
  61. Ping Liu, James M. Lightstone, Melissa J. Patterson, José A. Rodriguez, James T. Muckerman, and Michael G. White,
    Gas-phase Interaction of Thiophene with the Ti8C12+ and Ti8C12 Met-Car Clusters,
    J. Phys. Chem. B 110 (2006) 7449–7455 (abstract)
  62. Raúl Oviedo-Roa, José-Manuel Martínez-Magadán, and Francesc Illas,
    Correlation between Electronic Properties and Hydrodesulfurization Activity of 4d-Transition-Metal Sulfides,
    J. Phys. Chem. B 110 (2006) 7951–7956 (abstract)
  63. Chenchen Wang et al.,
    Chemical Functionalization of Carbon Nanotubes by Carboxyl Groups on Stone-Wales Defects: A Density Functional Theory Study,
    J. Phys. Chem. B 110 (2006) 10266–10271 (abstract)
  64. Kai Tan, Xin Lu, and Chun-Ru Wang,
    Unprecedented μ4-C26- Anion in Sc4C2@C80,
    J. Phys. Chem. B 110 (2006) 11098–11102 (abstract)
  65. T. Kinnibrugh, S. Bhattacharjee, P. Sullivan, C. Isborn, B. H. Robinson, and B. E. Eichinger,
    Influence of Isomerization on Nonlinear Optical Properties of Molecules,
    J. Phys. Chem. B 110 (2006) 13512–13522 (abstract)
  66. Zhen Zhou et al.,
    Comparative Study of Hydrogen Adsorption on Carbon and BN Nanotubes,
    J. Phys. Chem. B 110 (2006) 13363–13369 (abstract)
  67. Lin Lai et al.,
    Structural and Electronic Properties of Fluorinated Boron Nitride Nanotubes,
    J. Phys. Chem. B 110 (2006) 14092–14097 (abstract)
  68. Stefan Franzen et al.,
    Hydrophobic Distal Pocket Affects NO-Heme Geminate Recombination Dynamics in Dehaloperoxidase and H64V Myoglobin,
    J. Phys. Chem. B 110 (2006) 14483–14493 (abstract)
  69. Dongju Zhang, Guanlun Guo, and Chengbu Liu,
    New Route for Stabilizing Silicon Fullerenes,
    J. Phys. Chem. B 110 (2006) 14619–14622 (abstract)
  70. Wei An, Xiaojun Wu, and X. C. Zeng,
    Effect of Apical Defects and Doped Atoms on Field Emission of Boron Nitride Nanocones,
    J. Phys. Chem. B 110 (2006) 16346–16352 (abstract)
  71. Mingwei Jing et al.,
    Anisotropic and Passivation-Dependent Quantum Confinement Effects in Germanium Nanowires: A Comparison with Silicon Nanowires,
    J. Phys. Chem. B 110 (2006) 18332–18337 (abstract)
  72. Xiao-Dong Wen, Yong-Wang Li, Jianguo Wang, and Haijun Jiao,
    NO Adsorption on MoSx Clusters: A Density Functional Theory Study,
    J. Phys. Chem. B 110 (2006) 21060–21068 (abstract)
  73. Jun Ren, Chun-Fang Huo, Xiao-Dong Wen, Zhi Cao, Jianguo Wang, Yong-Wang Li, and Haijun Jiao,
    Thiophene Adsorption and Activation on MoP(001), γ-Mo2N(100), and Ni2P(001): Density Functional Theory Studies,
    J. Phys. Chem. B 110 (2006) 22563–22569 (abstract)
  74. Jing Lu, Renat F. Sabirianov, Wai Ning Mei, Yi Gao, Chun-gang Duan, and Xiaocheng Zeng,
    Structural and Magnetic Properties of Gd3N@C80,
    J. Phys. Chem. B 110 (2006) 23637–23640 (abstract)
  75. Xiao-Dong Wen, Zhi Cao, Yong-Wang Li, Jianguo Wang, and Haijun Jiao,
    Structure and Energy of Mo27SxCy Clusters: A Density Functional Theory Study,
    J. Phys. Chem. B 110 (2006) 23860–23869 (abstract)
  76. Samuel A. French et al.,
    A Computational Investigation of the Different Intermediates during Organoalkoxysilane Hydrolysis,
    J. Phys. Chem. B 110 (2006) 24311–24317 (abstract)
  77. Sharon E. Koh, Bernard Delley, Julia E. Medvedeva, Antonio Facchetti, Arthur J. Freeman, Tobin J. Marks, and Mark A. Ratner,
    Quantum Chemical Analysis of Electronic Structure and n- and p-Type Charge Transport in Perfluoroarene-Modified Oligothiophene Semiconductors,
    J. Phys. Chem. B 110 (2006) 24361–24370 (abstract)
  78. Bing Wang, Yunshen Zhou, Xunlei Ding, Kedong Wang, Xiaoping Wang, Jinlong Yang, and J. G. Hou,
    Conduction Mechanism of Aviram-Ratner Rectifiers with Single Pyridine–σ–C60 Oligomers,
    J. Phys. Chem. B 110 (2006) 24505–24512 (abstract)
  79. Guiwu Lu, Jianhui Lan, Chunxi Li, Wenchuan Wang, and Chunlei Wang,
    Theoretical Study of CCl4 Adsorption and Hydrogenation on a Pt (111) Surface,
    J. Phys. Chem. B 110 (2006) 24541–24548 (abstract)
  80. Rita Kakkar, Pramesh N. Kapoor, and Kenneth J. Klabunde,
    First Principles Density Functional Study of the Adsorption and Dissociation of Carbonyl Compounds on Magnesium Oxide Nanosurfaces,
    J. Phys. Chem. B 110 (2006) 25941–25949 (abstract)
  81. Lindsay E. Roy and Timothy Hughbanks,
    Magnetic Coupling in Dinuclear Gd Complexes,
    J. Am. Chem. Soc. 128 (2006) 568–575 (abstract)
  82. Karen Siegrist et al.,
    High-Resolution Terahertz Spectroscopy of Crystalline Trialanine: Extreme Sensitivity to β–Sheet Structure and Cocrystallized Water,
    J. Am. Chem. Soc. 128 (2006) 5764–5775 (abstract)
  83. Shaogang Hao, Gang Zhou, Wenhui Duan, Jian Wu, and Bing-Lin Gu,
    Tremendous Spin-Splitting Effects in Open Boron Nitride Nanotubes: Application to Nanoscale Spintronic Devices,
    J. Am. Chem. Soc. 128 (2006) 8453–8458 (abstract)
  84. Lucas E. Sweet, Lindsay E. Roy, Fanqin Meng, and Timothy Hughbanks,
    Ferromagnetic Coupling in Hexanuclear Gadolinium Clusters,
    J. Am. Chem. Soc. 128 (2006) 10193–10201 (abstract)
  85. Bo Keun Park et al.,
    Synthetic, Electrochemical, and Theoretical Studies of Tetrairidium Clusters Bearing Mono- and Bis[60]fullerene Ligands,
    J. Am. Chem. Soc. 128 (2006) 11160–11172 (abstract)
  86. Santanu Chaudhuri, Jason Graetz, Alex Ignatov, James J. Reilly, and James T. Muckerman,
    Understanding the Role of Ti in Reversible Hydrogen Storage as Sodium Alanate: A Combined Experimental and Density Functional Theoretical Approach,
    J. Am. Chem. Soc. 128 (2006) 11404–11415 (abstract)
  87. Xiaojun Wu, Wei An, and Xiao Cheng Zeng,
    Chemical Functionalization of Boron-Nitride Nanotubes with NH3 and Amino Functional Groups,
    J. Am. Chem. Soc. 128 (2006) 12001–12006 (abstract)
  88. Zhongfang Chen et al.,
    To Achieve Stable Spherical Clusters: General Principles and Experimental Confirmations,
    J. Am. Chem. Soc. 128 (2006) 12829–12834 (abstract)
  89. Li-Hua Gan and Ruo Yuan,
    Influence of Cluster Size on the Structures and Stability of Trimetallic Nitride Fullerenes M3N@C80,
    ChemPhysChem 7 (2006) 1306–1310 (abstract)
  90. Damian G. Allis, Timothy M. Korter,
    Theoretical Analysis of the Terahertz Spectrum of the High Explosive PETN,
    ChemPhysChem 7 (2006) 2398–2408 (abstract)
  91. Nigel T. Lucas, Andrew M. McDonagh, Ian G. Dance, Stephen B. Colbran and Donald C. Craig,
    cis-[PtBr2{PPh2(4-catechol)}2]: synthesis, crystal structure, and computational modelling of its binding to nanocrystalline TiO2,
    Dalton Transactions (2006) 680–685 (abstract)
  92. Graeme M. Day, Andrew V. Trask, W. D. Samuel Motherwell and William Jones,
    Investigating the latent polymorphism of maleic acid,
    Chem. Commun. (2006) 54–56 (abstract)
  93. Wen-Kai Chen, Mei-Juan Cao, Shu-Hong Liu, Chun-Hai Lu, Ying Xu and Jun-Qian Li,
    A first-principles study of the chemi-adsorption of benzene on Au(1 0 0) surface,
    Chemical Physics Letters 417 (2006) 414–418 (abstract)
  94. Abdul Rajjak Shaikh et al.,
    Hyperconjugation with lone pair of morpholine nitrogen stabilizes transition state for phenyl hydroxylation in CYP3A4 metabolism of (S)-N-[1-(3-morpholin-4-yl phenyl) ethyl]-3-phenylacrylamide),
    Chemical Physics Letters 419 (2006) 523–527 (abstract)
  95. Shi-Hao Wei, Li Huang, M. Ji and X.G. Gong,
    Structural and electronic properties of Al7In (n = 1, 2, 3),
    Chemical Physics Letters 420 (2006) 125–129 (abstract)
  96. Daejin Kim et al.,
    A density functional theory study of a series of functionalized metal-organic frameworks,
    Chemical Physics Letters 420 (2006) 256–260 (abstract)
  97. Jan Andzelm, Niranjan Govind and Amitesh Maiti,
    Nanotube-based gas sensors – Role of structural defects,
    Chemical Physics Letters 421 (2006) 58–62 (abstract)
  98. K.M. Flurchick,
    DFT functionals and molecular geometries,
    Chemical Physics Letters 421 (2006) 540–543 (abstract)
  99. Jijun Zhao, Baolin Wang, Xiaolan Zhou, Xiaoshuang Chen and Wei Lu,
    Structure and electronic properties of medium-sized GanNn clusters (n = 4–12),
    Chemical Physics Letters 422 (2006) 170–173 (abstract)
  100. W.F. Perger, S. Vutukuri, Z.A. Dreger, Y.M. Gupta and Ken Flurchick,
    First-principles vibrational studies of pentaerythritol crystal under hydrostatic pressure,
    Chemical Physics Letters 422 (2006) 397–401 (abstract)
  101. Gang Zhou and Wenhui Duan,
    Atomic-vacancy effects on field electron emission of carbon nanotubes: A first-principles study,
    Chemical Physics Letters 423 (2006) 229–233 (abstract)
  102. Jia Li, Gang Zhou, Haitao Liu and Wenhui Duan,
    Selective adsorption of first-row atoms on BN nanotubes,
    Chemical Physics Letters 426 (2006) 148–154 (abstract)
  103. D.F. Plant, G. Maurin, I. Deroche, L. Gaberova and P.L. Llewellyn,
    CO2 adsorption in alkali cation exchanged Y faujasites: A quantum chemical study compared to experiments,
    Chemical Physics Letters 426 (2006) 387–392 (abstract)
  104. Takayuki Tsukamoto et al.,
    Density-functional theoretical study on hydrated DNA duplex: Effect of hydrating water molecules on HOMO distribution in DNA,
    Chemical Physics Letters 429 (2006) 563–569 (abstract)
  105. Masateru Taniguchi and Tomoji Kawai,
    Effect of α-cyclodextrin coating on electronic properties of molecular wires,
    Chemical Physics Letters 431 (2006) 127–131 (abstract)
  106. Dam Hieu Chi et al.,
    Electronic structures of Pt clusters adsorbed on (5, 5) single wall carbon nanotube,
    Chemical Physics Letters 432 (2006) 213–217 (abstract)
  107. Laurence Lacroix-Orio, Monique Tillard, and Claude Belin,
    Synthesis, crystal and electronic structure of Li8Zn2Ge3, a compound displaying an open layered anionic network,
    Solid State Sciences 8 (2006) 208–215 (abstract)
  108. U. Sarkar, J. Padmanabhan, R. Parthasarathi, V. Subramanian and P.K. Chattaraj,
    Toxicity analysis of polychlorinated dibenzofurans through global and local electrophilicities,
    Journal of Molecular Structure: THEOCHEM 758 (2006) 119–125 (abstract)
  109. Ingrid T. Sabbagh and Perry T. Kaye,
    A computational study of Grubbs-type catalysts: Structure and application in the degenerate metathesis of ethylene,
    Journal of Molecular Structure: THEOCHEM 763 (2006) 37–42 (abstract)
  110. Chaoyang Zhang,
    Computational investigation of the detonation properties of furazans and furoxans,
    Journal of Molecular Structure: THEOCHEM 765 (2006) 77–83 (abstract)
  111. Jennifer A. Ciezak, Juscelino B. Leão and Bruce S. Hudson,
    Vibrational analysis of the inelastic neutron ascattering spectra of electron donor–acceptor complexes. II. Tetracyanoethylene–perylene by electronic structure calculations,
    Journal of Molecular Structure: THEOCHEM 767 (2006) 23–28 (abstract)
  112. Rita Kakkar, Rajni Grover and Pragya Gahlot,
    Metal ion selectivity of hydroxamates: A density functional study,
    Journal of Molecular Structure: THEOCHEM 767 (2006) 175–184 (abstract)
  113. Wen-Kai Chen, Shu-Hong Liu, Mei-Juan Cao, Qian-Gu Yan and Chun-Hai Lu,
    Adsorption and dissociation of methanol on Au(1 1 1) surface: A first-principles periodic density functional study,
    Journal of Molecular Structure: THEOCHEM 770 (2006) 87–91 (abstract)
  114. Chaoyang Zhang,
    Investigations of correlation between nitro group charges and C-nitro bond strength, and amino group effects on C-nitro bonds in planar conjugated molecules,
    Chemical Physics 324 (2006) 547–555 (abstract)
  115. Jack D. Fox,
    Infrared vibrational spectra of tert-butyl halides in low-aluminum H-Y Faujasite: Vibrational excitation exchange and other effects of guest–host interactions,
    Chemical Physics 325 (2006) 265–277 (abstract)
  116. Olga Kruglova, Fokko M. Mulder, Laurens D.A. Siebbeles and Gordon J. Kearley,
    Coupling between local vibrations and charge transport in discotic materials,
    Chemical Physics 330 (2006) 333–337 (abstract)
  117. Zi Li and Chong-Yu Wang,
    First-principles study of field emission properties of gas adsorption on the carbon nanotubes,
    Chemical Physics 330 (2006) 417–422 (abstract)
  118. E. Broclawik, P. Rejmak, P. Kozyra and J. Datka,
    DFT quantum chemical modeling of the interaction of alkenes with Cu+ sites in zeolites,
    Catalysis Today 114 (2006) 162–168 (abstract)
  119. Piotr Pietrzyk, Filip Zasada, Witold Piskorz, Andrzej Kotarba and Zbigniew Sojka,
    Computational spectroscopy and DFT investigations into nitrogen and oxygen bond breaking and bond making processes in model deNOx and deN2O reactions,
    Catalysis Today 119 (2006) 219–227 (abstract)
  120. Naoki Ichikawa et al.,
    Theoretical investigation of 1,3-butanediol adsorption on an oxygen-defected CeO2(111) surface,
    Journal of Catalysis 239 (2006) 13–22 (abstract)
  121. Alan E. Nelson, Mingyong Sun and Abu S.M. Junaid,
    On the structure and composition of the phosphosulfide overlayer on Ni2P at hydrotreating conditions,
    Journal of Catalysis 241 (2006) 180–188 (abstract)
  122. M. Elanany et al.,
    H-MOR: Density functional investigation for the relative strength of Bronsted acid sites and dynamics simulation of NH3 protonation-deprotonation,
    Journal of Molecular Catalysis A 243 (2006) 1–7 (abstract)
  123. Guisheng Wu, Kangnian Fan, B. Delmon and Yong-Wang Li,
    Formation and adsorption properties of the bridging sulfur vacancies at the (-1010) edge of Mo27S(54−x): A theoretical study,
    Journal of Molecular Catalysis A 247 (2006) 189–198 (abstract)
  124. Jian-guo Wang and Chang-jun Liu,
    Density functional theory study of methane activation over PdO/HZSM-5,
    Journal of Molecular Catalysis A 247 (2006) 199–205 (abstract)
  125. Xiao-Dong Wen et al.,
    Hydrogen adsorption on a Mo27S54 cluster: A density functional theory study,
    Journal of Molecular Catalysis A 249 (2006) 191–200 (abstract)
  126. M. Jordaan, P. van Helden, C.G.C.E. van Sittert and H.C.M. Vosloo,
    Experimental and DFT investigation of the 1-octene metathesis reaction mechanism with the Grubbs 1 precatalyst,
    Journal of Molecular Catalysis A 254 (2006) 145–154 (abstract)
  127. Alexey Ignatchenko, Donald G. Nealon, Roy Dushane and Keith Humphries,
    Interaction of water with titania and zirconia surfaces,
    Journal of Molecular Catalysis A 256 (2006) 57–74 (abstract)
  128. Ryota Ishimoto et al.,
    Periodic density functional and tight-binding quantum chemical molecular dynamics study of catalytic properties on γ-Al2O3 supported Pt catalysts,
    Applied Catalysis A 305 (2006) 64–69 (abstract)
  129. Harunori Fujita, Tomonori Kanougi and Takashi Atoguchi,
    Distribution of Brønsted acid sites on beta zeolite H-BEA: A periodic density functional theory calculation,
    Applied Catalysis A 313 (2006) 160–166 (abstract)
  130. Mingyong Sun, Alan E. Nelson and John Adjaye,
    Adsorption Thermodynamics of Sulfur- and Nitrogen-containing Molecules on NiMoS: A DFT Study,
    Catalysis Letters 109 (2006) 133–138 (abstract)
  131. B. Delley,
    The conductor-like screening model for polymers and surfaces,
    Molecular Simulation 32 (2006) 117–123 (abstract)
  132. Ian Dance,
    The Correlation of Redox Potential, HOMO Energy, and Oxidation State in Metal Sulfide Clusters and Its Application to Determine the Redox Level of the FeMo-co Active-Site Cluster of Nitrogenase,
    Inorganic Chemistry 45 (2006) 5084–5091 (abstract)
  133. Daniel E. Bacelo and R. C. Binning Jr.,
    Computational Study of Iron(II) and -(III) Complexes with a Simple Model Human H Ferritin Ferroxidase Center,
    Inorganic Chemistry 45 (2006) 10263–10269 (abstract)
  134. Katsuhiko Nishiyama et al.,
    Adsorption of organic molecules by photochemical reaction on Cl:Si(1 1 1) and H:Si(1 1 1) evaluated by HREELS,
    Surface Science 600 (2006) 1965–1972 (abstract)
  135. Y.F. Xu, H.J. Zhang, Y.H. Lu, B. Song, Q. Chen, H.Y. Li, S.N. Bao and P. He,
    Studies of growth behavior of tetracene on Ru(10-10) at submonolayer coverage,
    Surface Science 600 (2006) 2002–2006 (abstract)
  136. Jun Ren et al.,
    Density functional theory study into the adsorption of CO2, H and CHx (x = 0–3) as well as C2H2 on α-Mo2C(0 0 0 1),
    Surface Science 600 (2006) 2329–2337 (abstract)
  137. Yutaka Maeda et al.,
    Preparation of Single-Walled Carbon Nanotube-Organosilicon Hybrids and Their Enhanced Field Emission Properties,
    Chem. Mater. 18 (2006) 4205–4208 (abstract)
  138. Dongju Zhang, Rongxiu Zhu and Chengbu Liu,
    Density functional theory study on the geometrical and electronic structures of a new thinnest boron nanotube,
    Journal of Materials Chemistry 16 (2006) 2429–2433 (abstract)
  139. Jia-Xiang Shang, Xiao-Dan Zhao, Fu-He Wang, Chong-Yu Wang and Hui-Bin Xu,
    Effects of Co and Cr on bcc Fe grain boundaries cohesion from first-principles study,
    Computational Materials Science 38 (2006) 217–222 (abstract)
  140. Aurora J. Cruz Cabeza, Graeme M. Day, W. D. Samuel Motherwell, and William Jones,
    Amide Pyramidalization in Carbamazepine: A Flexibility Problem in Crystal Structure Prediction?,
    Crystal Growth and Design 6 (2006) 1858–1866 (abstract)
  141. Graeme M. Day, Jacco van de Streek, Arnaud Bonnet, Jonathan C. Burley, William Jones, and W. D. Sam Motherwell,
    Polymorphism of Scyllo-Inositol: Joining Crystal Structure Prediction with Experiment to Elucidate the Structures of Two Polymorphs,
    Crystal Growth and Design 6 (2006) 2301–2307 (abstract)
  142. Said Hamad and C. Richard A. Catlow,
    Computational study of the relative stabilities of ZnS clusters, for sizes between 1 and 4 nm,
    Journal of Crystal Growth 294 (2006) 2–8 (abstract)
  143. P. Kempisty, B. Łucznik, B. Pastuszka, I. Grzegory, M. Boćkowski, S. Krukowski and S. Porowski,
    CFD and reaction computational analysis of the growth of GaN by HVPE methodi,
    Journal of Crystal Growth 296 (2006) 31–42 (abstract)
  144. German L. Perlovich, Tatyana V. Volkova, Annette Bauer-Brandl,
    Towards an understanding of the molecular mechanism of solvation of drug molecules: A thermodynamic approach by crystal lattice energy, sublimation, and solubility exemplified by paracetamol, acetanilide, and phenacetin,
    J. Pharm. Sci. 95 (2006) 2158–2169 (abstract)
  145. H L Dang, C Y Wang and T Yu,
    Light impurity effects on the electronic structure in TiAl,
    J. Phys.: Condens. Matter 18 (2006) 8803–8815 (abstract)
  146. Tiezhu Meng et al.,
    First-principles study of the interactions of Ti and Zr with the tips of open-ended single-wall carbon nanotubes,
    J. Phys.: Condens. Matter 18 (2006) 10521–105285 (abstract)
  147. J-H Choi, H-S Ahn, S-C Lee and K-R Lee,
    Stress reduction behavior in metal-incorporated amorphous carbon films: first-principles approach,
    J. Phys.: Conf. Ser. 29 (2006) 155–158 (abstract)
  148. T. López, J. Sotelo, J. Navarrete and J.A. Ascencio,
    Synthesis of TiO2 nanostructured reservoir with temozolomide: Structural evolution of the occluded drug,
    Optical Materials 29 (2006) 88–94 (abstract)
  149. E.R. Davidson, B.E. Eichinger and B.H. Robinson,
    Hyperpolarizability: Calibration of theoretical methods for chloroform, water, acetonitrile, and p-nitroaniline,
    Optical Materials 29 (2006) 360–364 (abstract)
  150. Hitoshi Kusama and Hideki Sugihara,
    Density functional study of alkylpyridine.iodine interaction and its implications in the open-circuit photovoltage of dye-sensitized solar celle,
    Solar Energy Materials and Solar Cells 90 (2006) 953–966 (abstract)
  151. Hitoshi Kusama, Yoshinari Konishi and Hideki Sugihara,
    Data mining assisted by theoretical calculations for improving dye-sensitized solar cell performance,
    Solar Energy Materials and Solar Cells 91 (2006) 76–78 (abstract)
  152. Luz María Rodríguez-Valdez et al.,
    Computational simulations of the molecular structure and corrosion properties of amidoethyl, aminoethyl and hydroxyethyl imidazolines inhibitors,
    Corrosion Science 48 (2006) 4053–4064 (abstract)
  153. Dongliang Chen and Ziyu Wu,
    A theoretical and experimental XAS study of monolayer dispersive supported CuO/γ-Al2O3 catalysts,
    Radiation Physics and Chemistry 75 (2006) 1921–1925 (abstract)
  154. W.J. Guo, S.H. Chen, B.D. Huang, H.Y. Ma and X.G. Yang,
    Protection of self-assembled monolayers formed from triethyl phosphate and mixed self-assembled monolayers from triethyl phosphate and cetyltrimethyl ammonium bromide for copper against corrosion,
    Electrochimica Acta 52 (2006) 108–113 (abstract)
  155. Xiao-Hong Xu, Xiao-Li Li, Fang Wang, Feng-Xian Jiang and Hai-Shun Wu,
    A study of the effect of ZrO2 on the magnetic properties of FePt/ZrO2 multilayer,
    Applied Surface Science 252 (2006) 2910–2914 (abstract)
  156. Tao Yang, Xiao-Dong Wen, Junfen Li and Liming Yang,
    Theoretical and experimental investigations on the structures of purified clay and acid-activated clay,
    Applied Surface Science 252 (2006) 6154–6161 (abstract)
  157. Y.H. Lu, H.J. Zhang, Y.F. Xu, B. Song, H.Y. Li, S.N. Bao and P. He,
    Adsorption structures of tetracene on the Ru (10-10) surface,
    Applied Surface Science 253 (2006) 2025–2030 (abstract)
  158. Thomas D. Perry IV, Randall T. Cygan and Ralph Mitchell,
    Molecular models of alginic acid: Interactions with calcium ions and calcite surfaces,
    Geochimica et Cosmochimica Acta 70 (2006) 3508–3532 (abstract)
  159. Kelly J. Johnson, Randall T. Cygan and Jeremy B. Fein,
    Molecular simulations of metal adsorption to bacterial surfaces,
    Geochimica et Cosmochimica Acta 70 (2006) 5075–5088 (abstract)
  160. G. Canizal, P.S. Schabes-Retchkiman, U. Pal, Hong Bo Liu and J.A. Ascencio,
    Controlled synthesis of Zn0 nanoparticles by bioreduction,
    Materials Chemistry and Physics 97 (2006) 321–3292 (abstract)
  161. Alexander Valladares, R.M. Valladares, F. Alvarez-Ramírez and Ariel A. Valladares,
    Studies of the phonon density of states in ab initio generated amorphous structures of pure silicon,
    Journal of Non-Crystalline Solids 352 (2006) 1032–1036 (abstract)
  162. Yucheng Zhou, Deqing Zhang, Lingyun Zhu, Zhigang Shuai, and Daoben Zhu,
    Binaphthalene Molecules with Tetrathiafulvalene Units: CD Spectrum Modulation and New Chiral Molecular Switches by Reversible Oxidation and Reduction of Tetrathiafulvalene Units,
    J. Org. Chem. 71 (2006) 2123–2130 (abstract)
  163. Kaichun Gu et al.,
    An experimental–theoretical approach to the kinetics and mechanism of Michael type addition: α,β-Unsaturated tungsten Fischer carbene complex as the substrate,
    Journal of Organometallic Chemistry 691 (2006) 1984–1992 (abstract)
  164. Werner Janse van Rensburg, Petrus J. Steynberg, Megan M. Kirk, Wolfgang H. Meyer and Grant S. Forman,
    Mechanistic comparison of ruthenium olefin metathesis catalysts: DFT insight into relative reactivity and decomposition behavior,
    Journal of Organometallic Chemistry 691 (2006) 5312–5325 (abstract)
  165. Sung Hoon Yang, June Huh, and Won Ho Jo,
    Density Functional Study on the Regioselectivity of Styrene Polymerization with an ansa-Metallocene Catalyst,
    Organometallics 25 (2006) 1144–1150 (abstract)
  166. Catherine L. Dwyer, Megan M. Kirk, Wolfgang H. Meyer, Werner Janse van Rensburg, and Grant S. Forman,
    Rotational Isomerism of a Phoban-Derived First-Generation Grubbs Catalyst,
    Organometallics 25 (2006) 3806–3812 (abstract)
  167. Stuart R. Coles, Guy J. Clarkson, Andrew L. Gott, Ian J. Munslow, Stefan K. Spitzmesser, and Peter Scott,
    Half-Sandwich Group 4 Salicyloxazoline Catalysts,
    Organometallics 25 (2006) 6019–6029 (abstract)
  168. Rita Kakkar, Rajni Grover and Pragya Gahlot,
    Density functional study of the properties of isomeric aminophenylhydroxamic acids and their copper (II) complexes,
    Polyhedron 25 (2006) 759–766 (abstract)
  169. Michel Negrerie, Sergei G. Kruglik, Jean-Christophe Lambry, Marten H. Vos, Jean-Louis Martin and Stefan Franzen,
    Role of Heme Iron Coordination and Protein Structure in the Dynamics and Geminate Rebinding of Nitric Oxide to the H93G Myoglobin Mutant,
    J. Biol. Chem. 281 (2006) 10389–10398 (abstract)
  170. S. Fernandez-Alberti, D. E. Bacelo, R. C. Binning, Jr., J. Echave, M. Chergui and J. Lopez-Garriga,
    Sulfide-Binding Hemoglobins: Effects of Mutations on Active-Site Flexibility,
    Biophysical Journal 91 (2006) 1698–1709 (abstract)
  171. Ian Dance,
    Mechanistic Significance of the Preparatory Migration of Hydrogen Atoms around the FeMo-co Active Site of Nitrogenase,
    Biochemistry 45 (2006) 6328–6340 (abstract)
  172. Jennifer Belyea, Curtis M. Belyea, Simon Lappi, and Stefan Franzen,
    Resonance Raman Study of Ferric Heme Adducts of Dehaloperoxidase from Amphitrite ornata,
    Biochemistry 45 (2006) 14275–14284 (abstract)
  173. T. Lopez et al.,
    Molecular vibrational analysis and MAS-NMR spectroscopy study of epilepsy drugs encapsulated in TiO2-sol-gel reservoirs,
    Journal of Biomedical Materials Research Part A 78A (2006) 441-448 (abstract)
  174. Claudio Pettinari et al.,
    Synthesis, spectroscopy (IR, multinuclear NMR, ESI-MS), diffraction, density functional study and in vitro antiproliferative activity of pyrazole-beta-diketone dihalotin(IV) compounds on 5 melanoma cell lines,
    Journal of Inorganic Biochemistry 100 (2006) 58–69 (abstract)
  175. L. Lozzi et al.,
    CuPc:C60 blend film: A photoemission investigation,
    Journal of Vacuum Science & Technology A 24 (2006) 1668–16759 (abstract)
  176. H. H. Farrell, J. L. Hilton, B. D. Schultz and C. J. Palmstrøm,
    Nonequilibrium phases in epitaxial Mn/GaAs interfacial reactions,
    Journal of Vacuum Science & Technology B 24 (2006) 2018–2023 (abstract)
  177. Yohei Kudo, Takahisa Hira, Soh Ishii, Tsuguo Morisato and Kaoru Ohno,
    Calculation of Potential Energy for Fe Atom around Entrance of (10,0) Carbon Nanotube,
    Materials Transactions 47 (2006) 2462–2464 (article)
  178. Yang Xiao, Sudhiranjan Tripathy, Tingting Lin, Chaobin He,
    Absorption and Raman Study for POSS-Oligophenylene Nanohybrid Molecules,
    Journal of Nanoscience and Nanotechnology 6 (2006) 3882–3887 (abstract)
  179. Chris D. Ling,
    Solving δ-Bi2O3-related superstructures by combining neutron powder diffraction and ab initio calculations,
    Physica B: Condensed Matter 385-386 (2006) 193–195 (abstract)
  180. Bruce S. Hudson and Nina Verdal,
    Vibrational dynamics in short, strong symmetric hydrogen bonds: General considerations and two examples,
    Physica B: Condensed Matter 385-386 (2006) 212–215 (abstract)
  181. Bruce S. Hudson,
    Vibrational spectroscopy using inelastic neutron scattering: Overview and outlook,
    Vibrational Spectroscopy 42 (2006) 25–32 (abstract)
  182. Abhijit Chatterjee,
    A reactivity index study to rationalize the effect of dopants on Brönsted and Lewis acidity occurring in MeAlPOs,
    Journal of Molecular Graphics and Modelling 24 (2006) 262–270 (abstract)
  183. Abhijit Chatterjee, Tatineni Balaji, Hideyuki Matsunaga and Fujio Mizukami,
    A reactivity index study to monitor the role of solvation on the interaction of the chromophores with amino-functional silanol surface for colorimetric sensors,
    Journal of Molecular Graphics and Modelling 25 (2006) 208–218 (abstract)
  184. Fu-Qiang Zhang, Hai-Shun Wu, Yuan-Yuan Xu, Yong-Wang Li and Haijun Jiao,
    Structure and stability of neutral polyoxometalate cages: (Mo2O6)m (m=1–13),
    Journal of Molecular Modeling 12 (2006) 551–558 (abstract)
  185. E. Broclawik et al.,
    Model first principles molecular dynamics study on the fate of vibrationally excited states in liquid water,
    Molecular Physics 104 (2006) 2093–2100 (abstract)
  186. Serdar Ogut, Juan C. Idrobo, Julius Jellinek and Jinlan Wang,
    Structural, Electronic, and Optical Properties of Noble Metal Clusters from First Principles,
    Journal of Cluster Science 17 (2006) 609–626 (abstract)
  187. Takayuki Natsume, Yasuyuki Ishikawa, Kenichi Dedachi, Takayuki Tsukamoto, Noriyuki Kurita,
    DFT study of the electronic properties of DNA-DNA and PNA-DNA double strands,
    International Journal of Quantum Chemistry 106 (2006) 3278–3287 (abstract)
  188. Aihua Nie, Jinping Wu, Chenggang Zhou, Shujuan Yao, Chen Luo, Robert C. Forrey, Hansong Cheng,
    Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters. Structural evolution of subnano platinum clusters,
    International Journal of Quantum Chemistry 107 (2006) 219–224 (abstract)
  189. Fang Wang, Jun Weng, Shi Chen, Xinping Qiu, Feng Wu, and Liquan Chen,
    Effects of Ring-Metalated Phthalocyanine Compounds on the Performance of an Ni/MH Battery,
    Journal of The Electrochemical Society 153 (2006) A2342–A2350 (abstract)
  190. Q.L. Lu, L.Z. Zhu, L. Ma and G.H. Wang,
    Structural transition and magnetic properties of ComPtn(m+n=38) clusters,
    Physics Letters A 350 (2006) 258–262 (abstract)
  191. Hong Liu, Jijun Zhao, Guangfu Ji, Dongqing Wei and Zizheng Gong,
    Vibrational properties of molecule and crystal of TATB: A comparative density functional study,
    Physics Letters A 358 (2006) 63–69 (abstract)
  192. Qing-Min Ma, Zun Xie, Jing Wang, Ying Liu and You-Cheng Li,
    Structures, stabilities and magnetic properties of small Co clusters,
    Physics Letters A 358 (2006) 289–296 (abstract)
  193. Guang-Yu He, Feng-Li Bei, Hai-Qun Chen and Xiao-Qiang Sun,
    Solid-phase synthesis, crystal structure, and quantum chemical calculation of a molybdenum(II) complex with bis(diethyldithiocarbamate),
    Journal of Chemical Crystallography 36 (2006) 481–486 (abstract)
  194. S. S. Yu, W. T. Zheng, Q. B. Wen, B. Zheng, H. W. Tian, and Q. Jiang,
    Nature of Substitutional Impurity Atom B/N in Zigzag Single-Wall Carbon Nanotubes Revealed by First-Principle Calculations,
    IEEE Transactions on Nanotechnology 5 (2006) 595–598 (abstract)
  195. Hong-Wei Cao, Ri-Wei Xu, Hui Liu and Ding-Sheng Yu,
    Mannich reaction of phenolphthalein and synthesis of a novel polybenzoxazine,
    Designed Monomers and Polymers 9 (2006) 369–382 (abstract)
  196. Agalya Govindasamy et al.,
    A Theoretical Study of the Effect of Eu ion Dopant on the Electronic Excitations of Yttrium Oxide and Yttrium Oxy-Sulphide,
    Japanese Journal of Applied Physics 45 (2006) 5782–5785 (abstract)
  197. J.A. Ascencio, H.B. Liu, U. Pal, A. Medina, Z.L. Wang,
    Transmission electron microscopy and theoretical analysis of AuCu nanoparticles: Atomic distribution and dynamic behavior,
    Microscopy Research and Technique 69 (2006) 522–530 (abstract)
  198. Ruth E. Hoffmeyer et al.,
    Molecular Mimicry in Mercury Toxicology,
    Chem. Res. Toxicol. 19 (2006) 753–759 (abstract)
  199. You Han, Jian-guo Wang, Dang-guo Cheng, and Chang-jun Liu,
    Density Functional Theory Study of Methanol Conversion via Cold Plasmas,
    Ind. Eng. Chem. Res. 45 (2006) 3460–3467 (abstract)
  200. Eric Mullins et al.,
    Sigma-Profile Database for Using COSMO-Based Thermodynamic Methods,
    Ind. Eng. Chem. Res. 45 (2006) 4389–4415 (abstract)
  201. Rajaram Bal, Mizuki Tada, Takehiko Sasaki, Yasuhiro Iwasawa,
    Direct Phenol Synthesis by Selective Oxidation of Benzene with Molecular Oxygen on an Interstitial-N/Re Cluster/Zeolite Catalyst,
    Angewandte Chemie International Edition 45 (2006) 448–452 (abstract)
  202. Zhi-Qiang Shi, Xin Wu, Chun-Ru Wang, Xin Lu, Hisanori Shinohara,
    Isolation and Characterization of Sc2C2@C68: A Metal-Carbide Endofullerene with a Non-IPR Carbon Cage,
    Angewandte Chemie International Edition 45 (2006) 2107–2111 (abstract)
  203. Michael J. Gallen, Régis Goumont, Timothy Clark, François Terrier and Craig M. Williams,
    o-Iodoxybenzoic Acid (IBX): pKa and Proton-Affinity Analysis,
    Angewandte Chemie International Edition 45 (2006) 2929–2934 (abstract)
  204. Zbigniew Sojka and Piotr Pietrzyk,
    DFT calculations of magnetic parameters for molybdenum complexes and hydroxymethyl intermediates trapped on silica surface,
    Spectrochimica Acta Part A 63 (2006) 788–794 (abstract)
  205. B. Zheng et al.,
    First-principle study of nitrogen incorporation in amorphous carbon,
    Carbon 44 (2006) 962–968 (abstract)
  206. Qingguo He, Hongmin Huang, Fenglian Bai, Yong Cao,
    A Facile Method for Controlling the Molecular Weight of Hyperbranched Light-Emitting Polymersn,
    Macromolecular Rapid Communications 27 (2006) 302–305 (abstract)
  207. Suttinun Phongtamrug, Suwabun Chirachanchai, Kohji Tashiro,
    Supramolecular Structure of N,N-Bis(2-hydroxy-benzyl)alkylamine: From Hydrogen Bond Assembly to Coordination Network in Guest Acceptance,
    Macromolecular Symposia 242 (2006) 40–48 (abstract)
  208. Fernando Alvarez-Ramirez, Edgar Ramirez-Jaramillo, and Yosadara Ruiz-Morales,
    Calculation of the Interaction Potential Curve between Asphaltene-Asphaltene, Asphaltene-Resin, and Resin-Resin Systems Using Density Functional Theory,
    Energy Fuels 20 (2006) 195–204 (abstract)
  209. Jijun Zhao et al.,
    Novel Carbon Nanotube Peapods Encapsulating Au32 Golden Fullerene,
    Journal of Computational and Theoretical Nanoscience 3 (2006) 459–462 (abstract)
  210. Bin Wen, Jijun Zhao, Tingju Licc, Chuang Dona and Junze Jin,
    Time-evolutional X-ray diffraction of n-diamond: An intermediate state between fcc and diamond structure,
    Diamond and Related Materials 15 (2006) 1323–1328 (abstract)

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