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GULP Scientific References - 2008

  1. Liqiu Tang et al.,
    A zeolite family with chiral and achiral structures built from the same building layer,
    Nature Materials 7 (2008) 381–385 ( abstract )
  2. Hugo E. Romero et al.,
    n-Type Behavior of Graphene Supported on Si/SiO2 Substrates,
    ACS Nano 2 (2008) 2037–2044 ( abstract )
  3. Troels Markussen, Antti-Pekka Jauho and Mads Brandbyge,
    Heat Conductance Is Strongly Anisotropic for Pristine Silicon Nanowires,
    NAno Letters 8 (2008) 3771–3775 ( abstract )
  4. Daryoush Shiri, Yifan Kong, Andrei Buin, and M. P. Anantram,
    Strain induced change of bandgap and effective mass in silicon nanowires,
    Applied Physics Letters 93 (2008) 073114 ( abstract )
  5. A. P. Patel et al.,
    Mechanisms of nonstoichiometry in Y3Al5O12,
    Applied Physics Letters 93 (2008) 191902 ( abstract )
  6. D. J. Wilson, A. A. Sokol, S. A. French, and C. R. A. Catlow,
    Defect structures in the silver halides,
    Physical Review B 77 (2008) 064115 ( abstract )
  7. Bao-Ling Huang and Massoud Kaviany,
    Ab initio and molecular dynamics predictions for electron and phonon transport in bismuth telluride,
    Physical Review B 77 (2008) 125209 ( abstract )
  8. Tao Sun, Philip B. Allen, David G. Stahnke, Steven D. Jacobsen, and Christopher C. Homes,
    Infrared properties of ferropericlase Mg1–xFexO: Experiment and theory,
    Physical Review B 77 (2008) 134303 ( abstract )
  9. A. Lindsay, E. P. O'Reilly, A. D. Andreev, and T. Ashley,
    Theory of conduction band structure of InNxSb1−x and GaNxSb1−x dilute nitride alloys,
    Physical Review B 77 (2008) 165205 ( abstract )
  10. Gregory R. Lumpkin et al.,
    Experimental and atomistic modeling study of ion irradiation damage in thin crystals of the TiO2 polymorphs,
    Physical Review B 77 (2008) 214201 ( abstract )
  11. Pavel B. Sorokin et al.,
    Density functional study of 110-oriented thin silicon nanowires,
    Physical Review B 77 (2008) 235417 ( abstract )
  12. Nicole A. Benedek, Alvin L.-S. Chua, Christian Elsasser, Adrian P. Sutton, and Mike W. Finnis,
    Interatomic potentials for strontium titanate: An assessment of their transferability and comparison with density functional theory,
    Physical Review B 78 (2008) 064110 ( abstract )
  13. M. Maczka et al.,
    Lattice dynamics and high-pressure Raman scattering studies of ferroelectric K2MgWO2(PO4)2,
    Physical Review B 78 (2008) 064116 ( abstract )
  14. H. Bao, X. L. Ruan, and M. Kaviany,
    Theory of the broadening of vibrational spectra induced by lowered symmetry in yttria nanostructures,
    Physical Review B 78 (2008) 125417 ( abstract )
  15. M. Zaghrioui, V. Ta Phuoc, R. A. Souza, and M. Gervais,
    Polarized reflectivity and lattice dynamics calculation of multiferroic YMnO3,
    Physical Review B 78 (2008) 184305 ( abstract )
  16. Ph. Carrez, A. M. Walker, A. Metsue, P. Cordier,
    Evidence from numerical modelling for 3D spreading of [001] screw dislocations in MgO2SiO4 forsterite,
    Philosophical Magazine 88 (2008) 2477–2485 ( abstract )
  17. A. Carre, J. Horbach, S. Ispas and W. Kob,
    New fitting scheme to obtain effective potential from Car-Parrinello molecular-dynamics simulations: Application to silica,
    Europhysics Letters 82 (2008) 17001 ( abstract )
  18. Lijuan Li et al.,
    The electronic structure of a single-walled aluminosilicate nanotube,
    Nanotechnology 19 (2008) 175702 ( abstract )
  19. M. Bassoli et al.,
    Defect chemistry and dielectric properties of Yb3+:CaTiO3 perovskite,
    Journal of Applied Physics 103 (2008) 014104 ( abstract )
  20. P. Ruterana, M. Abouzaid, A. Bere and J. Chen,
    Formation of a low energy grain boundary in ZnO: The structural unit concept in hexagonal symmetry materials,
    Journal of Applied Physics 103 (2008) 033501 ( abstract )
  21. F. G. Sen and M. K. Aydinol,
    Atomistic simulation of self-diffusion in Al and Al alloys under electromigration conditions,
    Journal of Applied Physics 104 (2008) 073510 ( abstract )
  22. Werner Paulus et al.,
    Lattice Dynamics To Trigger Low Temperature Oxygen Mobility in Solid Oxide Ion Conductors,
    Journal of the American Chemical Society 130 (2008) 16080–16085 ( abstract )
  23. Elena Bichoutskaia and Nicholas C. Pyper,
    A theoretical study of the cohesion of noble gases on graphite,
    The Journal of Chemical Physics 128 (2008) 024709 ( abstract )
  24. T. P. M. Goumans, C. Richard A. Catlow, and Wendy A. Brown,
    Hydrogenation of CO on a silica surface: An embedded cluster approach,
    The Journal of Chemical Physics 128 (2008) 134709 ( abstract )
  25. Er-Jun Kan et al.,
    Half-metallicity in hybrid BCN nanoribbons,
    The Journal of Chemical Physics 129 (2008) 084712 ( abstract )
  26. Elena Bichoutskaia and Nicholas C. Pyper,
    Theoretical study of the structures and electronic properties of all-surface KI and CsI nanocrystals encapsulated in single walled carbon nanotubes,
    The Journal of Chemical Physics 129 (2008) 154701 ( abstract )
  27. Lian Sun et al.,
    Electronic structures of SiC nanoribbons,
    The Journal of Chemical Physics 129 (2008) 174114 ( abstract )
  28. Sung Sakong et al.,
    Density-functional theory study of vibrational relaxation of CO stretching excitation on Si(100),
    The Journal of Chemical Physics 129 (2008) 174702 ( abstract )
  29. G. Lusvardi et al.,
    Elucidation of the Structural Role of Fluorine in Potentially Bioactive Glasses by Experimental and Computational Investigation,
    J. Phys. Chem. B 112 (2008) 12730–12739 ( abstract )
  30. Lijuan Li et al.,
    Theoretical Insight into Faceted ZnS Nanowires and Nanotubes from Interatomic Potential and First-Principles Calculations,
    J. Phys. Chem. C 112 (2008) 3509–3514 ( abstract )
  31. Robert W. Dorner et al.,
    Heteroatom-Substituted Microporous AFI and ATS Structured Materials for Hydrocarbon Trap: An Insight into the Aluminophosphate Framework-Toluene Interaction,
    J. Phys. Chem. C 112 (2008) 4187–4194 ( abstract )
  32. Matthew Watkins, Thomas Trevethan, Maria L. Sushko, and Alexander L. Shluger,
    Designing Molecular Architecture to Control Diffusion and Adsorption on Insulating Surfaces,
    J. Phys. Chem. C 112 (2008) 4226–4231 ( abstract )
  33. Alison Jones and M. Saiful Islam,
    Atomic-Scale Insight into LaFeO3 Perovskite: Defect Nanoclusters and Ion Migration,
    J. Phys. Chem. C 112 (2008) 4455–4462 ( abstract )
  34. I. Deroche et al.,
    Influence of the Silicon Content and Chemical Disorder of the SAPO STA-7 Framework on the CO2 Adsorption Mechanism: Grand Canonical Monte Carlo Simulations Combined to Microcalorimetry Measurements,
    J. Phys. Chem. C 112 (2008) 5048–5056 ( abstract )
  35. Samuel A. French, Alexey A. Sokol, C. Richard A. Catlow, and Paul Sherwood,
    The Growth of Copper Clusters over ZnO: the Competition between Planar and Polyhedral Clusters,
    J. Phys. Chem. C 112 (2008) 7420–7430 ( abstract )
  36. A. J. Devey, R. Grau-Crespo, and N. H. de Leeuw,
    Combined Density Functional Theory and Interatomic Potential Study of the Bulk and Surface Structures and Properties of the Iron Sulfide Mackinawite (FeS),
    J. Phys. Chem. C 112 (2008) 10960–10967 ( abstract )
  37. Alfonso Pedone et al.,
    Role of Magnesium in Soda-Lime Glasses: Insight into Structural, Transport, and Mechanical Properties through Computer Simulations,
    J. Phys. Chem. C 112 (2008) 11034–11041 ( abstract )
  38. Bart A. De Moor, Marie-Franc.oise Reyniers, Marek Sierka, Joachim Sauer, and Guy B. Marin,
    Physisorption and Chemisorption of Hydrocarbons in H-FAU Using QM-Pot(MP2//B3LYP) Calculations,
    J. Phys. Chem. C 112 (2008) 11796–11812 ( abstract )
  39. Saira Khan, Richard J. Oldman, C. Richard A. Catlow, Samuel A. French, and Sean A. Axon,
    Computational Modeling Study of the Solubility of Cerium at LaCoO3 Perovskite Surfaces,
    J. Phys. Chem. C 112 (2008) 12310–12320 ( abstract )
  40. A. S. Barnard, G. Opletal, I. K. Snook, and S. P. Russo,
    Ideality versus Reality: Emergence of the Chui Icosahedron,
    J. Phys. Chem. C 112 (2008) 14848–14852 ( abstract )
  41. Pawel Rejmak, Ewa Broclawik, Kinga Gora-Marek, Mariusz Radon and Jerzy Datka,
    Nitrogen Monoxide Interaction with Cu(I) Sites in Zeolites X and Y: Quantum Chemical Calculations and IR Studies,
    J. Phys. Chem. C 112 (2008) 17998–18010 ( abstract )
  42. Abdullah A. Al-Sunaidi, Alexey A. Sokol, C. Richard A. Catlow, and Scott M. Woodley,
    Structures of Zinc Oxide Nanoclusters: As Found by Revolutionary Algorithm Techniques,
    J. Phys. Chem. C 112 (2008) 18860–18875 ( abstract )
  43. Manuel Moliner et al.,
    Synthesis of the Ti-Silicate Form of BEC Polymorph of β-Zeolite Assisted by Molecular Modeling,
    J. Phys. Chem. C 112 (2008) 19547–19554 ( abstract )
  44. Romel M Araujo, Mario E G Valerio and Robert A Jackson,
    Computer modelling of trivalent metal dopants in lithium niobate,
    J. Phys.: Condens. Matter 20 (2008) 035201 ( abstract )
  45. M P Housden and N C Pyper,
    Inter-ionic potentials in solid cubic alkali iodides,
    J. Phys.: Condens. Matter 20 (2008) 085222 ( abstract )
  46. C W A Paschoal, R Mouta, W D C Melo, W Paraguassu and A P Ayala,
    Computer simulation of Na2ThF6 single crystals: prediction of a phase transition under hydrostatic pressures,
    J. Phys.: Condens. Matter 20 (2008) 165202 ( abstract )
  47. T Shimada, K Wakahara, Y Umeno and T Kitamura,
    Shell model potential for PbTiO3 and its applicability to surfaces and domain walls,
    J. Phys.: Condens. Matter 20 (2008) 325225 ( abstract )
  48. M Calamiotou et al.,
    Phase separation, microstructure and superconductivity in the Y1-xPrxBa2Cu3Oy compounds,
    J. Phys.: Condens. Matter 20 (2008) 395224 ( abstract )
  49. Filippo Maglia, Silvia Gennari, Vincenzo Buscaglia,
    Energetics of Aluminum Vacancies and Incorporation of Foreign Trivalent Ions in γ-Al2O3: An Atomistic Simulation Study,
    Journal of the American Ceramic Society 91 (2008) 283–290 ( abstract )
  50. Ju Li, Thomas J. Lenosky, Clemens J. Forst and Sidney Yip,
    Thermochemical and Mechanical Stabilities of the Oxide Scale of ZrB2+SiC and Oxygen Transport Mechanisms,
    Journal of the American Ceramic Society 91 (2008) 1475–1480 ( abstract )
  51. Ulrich Aschauer, Paul Bowen and Stephen C. Parker,
    Surface and Mirror Twin Grain Boundary Segregation in Nd:YAG: An Atomistic Simulation Study,
    Journal of the American Ceramic Society 91 (2008) 2698–2705 ( abstract )
  52. Cuikun Lin et al.,
    Bluish-White Emission from Radical Carbonyl Impurities in Amorphous Al2O3 Prepared via the Pechini-Type Sol-Gel Process,
    Inorganic Chemistry 47 (2008) 49–55 ( abstract )
  53. Naseem A. Ramsahye and Robert G. Bell,
    Calculating the energy barriers to sodium cation motion through the six-rings of zeolite Y,
    Microporous and Mesoporous Materials 109 (2008) 405–412 ( abstract )
  54. U. Aschauer et al.,
    Growth modification of hematite by phosphonate additives,
    Journal of Crystal Growth 310 (2008) 688–698 ( abstract )
  55. F. Jones, S. Piana, and J. D. Gale,
    Understanding the Kinetics of Barium Sulfate Precipitation from Water and Water-Methanol Solutions,
    Cryst. Growth Des. 8 (2008) 817–822 ( abstract )
  56. Luis Gómez-Hortigüela, Carlos Márquez-Álvarez, Furio Corà, Fernando López-Arbeloa, and Joaquín Pérez-Pariente,
    Cooperative Effect of Hydroxide and Fluorinated Organic Ions as Structure Directing Agent in the Synthesis of Crystalline Microporous Aluminophosphates,
    Chem. Mater. 20 (2008) 987–995 ( abstract )
  57. Makondelele Netsianda, Phuti E. Ngoepe, C. Richard A. Catlow, and Scott M. Woodley,
    The Displacive Phase Transition of Vanadium Dioxide and the Effect of Doping with Tungsten,
    Chem. Mater. 20 (2008) 1764–1772 ( abstract )
  58. Alfonso Pedone et al.,
    FFSiOH: a New Force Field for Silica Polymorphs and Their Hydroxylated Surfaces Based on Periodic B3LYP Calculations,
    Chem. Mater. 20 (2008) 2522–2531 ( abstract )
  59. Martijn A. Zwijnenburg and Robert G. Bell,
    Absence of Limitations on the Framework Density and Pore Size of High-Silica Zeolites,
    Chem. Mater. 20 (2008) 3008–3014 ( abstract )
  60. Alfonso Pedone, Gianluca Malavasi, M. Cristina Menziani, Ulderico Segre, and Alastair N. Cormack,
    Molecular Dynamics Studies of Stress.Strain Behavior of Silica Glass under a Tensile Load,
    Chem. Mater. 20 (2008) 4356–4366 ( abstract )
  61. Alison Jones, Peter R. Slater, and M. Saiful Islam,
    Local Defect Structures and Ion Transport Mechanisms in the Oxygen-Excess Apatite La9.67(SiO4)6O2.5,
    Chem. Mater. 20 (2008) 5055–5060 ( abstract )
  62. Marta Corno, Alfonso Pedone, Roberto Dovesi, and Piero Ugliengo,
    B3LYP Simulation of the Full Vibrational Spectrum of 45S5 Bioactive Silicate Glass Compared to v-Silica,
    Chem. Mater. 20 (2008) 5610–5621 ( abstract )
  63. Craig A. J. Fisher, Veluz M. Hart Prieto, and M. Saiful Islam,
    Lithium Battery Materials LiMPO4 (M = Mn, Fe, Co, and Ni): Insights into Defect Association, Transport Mechanisms, and Doping Behavior,
    Chem. Mater. 20 (2008) 5907–5915 ( abstract )
  64. Victor L. Vinograd, Dirk Bosbach, Bjorn Winkler and Julian D. Gale,
    Subsolidus phase relations in Ca2Mo2O8-NaEuMo2O8-powellite solid solution predicted from static lattice energy calculations and Monte Carlo simulations,
    Phys. Chem. Chem. Phys. 10 (2008) 3509–3518 ( abstract )
  65. L. Itzel Meza, Michael W. Anderson, Ben Slater and Jonathan R. Agger,
    In situ atomic force microscopy of zeolite A dissolution,
    Phys. Chem. Chem. Phys. 10 (2008) 5066–5076 ( abstract )
  66. Z. Du, N.L. Allan, J.D. Blundy, J.A. Purton and R.A. Brooker,
    Atomistic simulation of the mechanisms of noble gas incorporation in minerals,
    Geochimica et Cosmochimica Acta 72 (2008) 554–573 ( abstract )
  67. Emma Kendrick, M. Saiful Islam and Peter R. Slater,
    Atomic-scale mechanistic features of oxide ion conduction in apatite-type germanates,
    Chem. Commun. (2008) 715–717 ( abstract )
  68. Stephan Lowitzer, Dan J. Wilson, Bjorn Winkler, Victor Milman and Julian D. Gale,
    Defect properties of albite,
    Physics and Chemistry of Minerals 35 (2008) 129–135 ( abstract )
  69. J. A. L. Rabone, A. Carter, A. J. Hurford and N. H. de Leeuw,
    Modelling the formation of fission tracks in apatite minerals using molecular dynamics simulations,
    Physics and Chemistry of Minerals 35 (2008) 583–596 ( abstract )
  70. Scott M. Woodley,
    The mechanism of the displacive phase transition in vanadium dioxide,
    Chemical Physics Letters 453 (2008) 167–172 ( abstract )
  71. Olga A. Guskova, Pavel G. Khalatur, Peter Bauerle and Alexei R. Khokhlov,
    Silk-inspired "molecular chimeras": Atomistic simulation of nanoarchitectures based on thiophene-peptide copolymers,
    Chemical Physics Letters 461 (2008) 64–70 ( abstract )
  72. N. N. Eremin, R. Z. Deyanov and V. S. Urusov,
    Choice of the supercell with the optimum atomic configuration in simulation of disordered solid solutions,
    Glass Physics and Chemistry 34 (2008) 9–18 ( abstract )
  73. Yuan Peng-Fei, Ding Ze-Jun and Ju Xin,
    Theoretical Study on Structural and Elastic Properties of ZnO Nanotubes,
    Chinese Phys. Lett. 25 (2008) 1030–1033 ( abstract )
  74. Irena Deroche et al.,
    Adsorption of carbon dioxide in SAPO STA-7 and AlPO-18: Grand Canonical Monte Carlo simulations and microcalorimetry measurements,
    Adsorption 14 (2008) 207–213 ( abstract )
  75. F.J. Torres, P. Ugliengo, B. Civalleri, A. Terentyev and C. Pisani,
    A review of the computational studies of proton- and metal-exchanged chabazites as media for molecular hydrogen storage performed with the CRYSTAL code,
    International Journal of Hydrogen Energy 33 (2008) 746–754 ( abstract )
  76. Craig A. J. Fisher and M. Saiful Islam,
    Surface structures and crystal morphologies of LiFePO4: relevance to electrochemical behaviour,
    J. Mater. Chem. 18 (2008) 1209–1215 ( abstract )
  77. W. Sangthong, J. Limtrakul, F. Illas and S. T. Bromley,
    Stable nanoporous alkali halide polymorphs: a first principles bottom-up study,
    J. Mater. Chem. 18 (2008) 5871–5879 ( abstract )
  78. Robert J. Asaro, Diana Farkas and Yashashree Kulkarni,
    The Soret effect in diffusion in crystals,
    Acta Materialia 56 (2008) 1243–1256 ( abstract )
  79. Sung Hoon Lee, Sang Soo Han, Jeung Ku Kang, Ji Hoon Ryu and Hyuck Mo Lee,
    Phase stability of Pt nanoclusters and the effect of a (0 0 0 1) graphite surface through molecular dynamics simulation,
    Surface Science 602 (2008) 1433–1439 ( abstract )
  80. Marco Bruno, Francesco Roberto Massaro and Mauro Prencipe,
    Theoretical structure and surface energy of the reconstructed {01.2} form of calcite (CaCO3) crystal,
    Surface Science 602 (2008) 2774–2782 ( abstract )
  81. Zexu Shao, Qiren Zhang, Tingyu Liu and Jianyu Chen,
    Computer study of intrinsic defects in CaWO4,
    Nuclear Instruments and Methods in Physics Research Section B 266 (2008) 797–801 ( abstract )
  82. T. Yamamoto et al.,
    Molecular dynamics simulation of point defect accumulation in MgAl2O4,
    Nuclear Instruments and Methods in Physics Research Section B 266 (2008) 2676–2682 ( abstract )
  83. Robert A. Jackson, Elizabeth M. Maddock and Mario E.G. Valerio,
    Computer modelling of doped mixed metal fluorides and oxides for device applications: Rare earth, sodium and barium doped KYF4,
    Nuclear Instruments and Methods in Physics Research Section B 266 (2008) 2715–2718 ( abstract )
  84. Marck-Willem Lumey and Thomas Melin,
    Molecular simulations on the selectivity of a zeolite membrane,
    Desalination 224 (2008) 119–123 ( abstract )
  85. Taku Watanabe et al.,
    Thermal transport properties of uranium dioxide by molecular dynamics simulations,
    Journal of Nuclear Materials 375 (2008) 388–396 ( abstract )
  86. K. Govers, S. Lemehov, M. Hou and M. Verwerft,
    Comparison of interatomic potentials for UO2 Part II: Molecular dynamics simulations,
    Journal of Nuclear Materials 376 (2008) 66–77 ( abstract )
  87. P. Shukla, T. Watanabe, J.C. Nino, J.S. Tulenko and S.R. Phillpot,
    Thermal transport properties of MgO and Nd2Zr2O7 pyrochlore by molecular dynamics simulation,
    Journal of Nuclear Materials 380 (2008) 1–7 ( abstract )
  88. H.Y. Geng, Y. Chen, Y. Kaneta and M. Kinoshita,
    Molecular dynamics study on planar clustering of xenon in UO2,
    Journal of Alloys and Compounds 457 (2008) 465–471 ( abstract )
  89. Dongwon Shin, William J. Golumbfskie, Earle R. Ryba and Zi-Kui Liu,
    First-principles study of Al.Ni.Y ternary compounds for crystal structure validation,
    Journal of Alloys and Compounds 462 (2008) 262–266 ( abstract )
  90. Alessia Corami, Francesco D.Acapito, Silvano Mignardi and Vincenzo Ferrini,
    Removal of Cu from aqueous solutions by synthetic hydroxyapatite: EXAFS investigation,
    Materials Science and Engineering: B 149 (2008) 209–213 ( abstract )
  91. Alfonso Pedone, Gianluca Malavasi, Alastair N. Cormack, Ulderico Segre and M. Cristina Menziani,
    Elastic and dynamical properties of alkali-silicate glasses from computer simulations techniques,
    Theoretical Chemistry Accounts 120 (2008) 557–564 ( abstract )
  92. E.A. Moore and H.M. Widatallah,
    Iron(III) as a defect in diantimony tetroxide,
    Materials Research Bulletin 43 (2008) 2361–2367 ( abstract )
  93. M. V. Ryzhkov et al.,
    Electronic structure of a uranium impurity center in zircon,
    Journal of Structural Chemistry 49 (2008) 201–206
  94. Erika J. Palin, Andrew M. Walker, and Richard J. Harrison,
    A computational study of order-disorder phenomena in Mg2TiO4 spinel (qandilite),
    American Mineralogist 93 (2008) 1363–1372 ( abstract )
  95. W. Sekkal, N. Taleb, A. Zaoui, and I Shahrour,
    A lattice dynamical study of the aragonite and post-aragonite phases of calcium carbonate rock,
    American Mineralogist 93 (2008) 1608–1612 ( abstract )
  96. J. A. Ball et al.,
    Defect processes in MgAl2O4 spinel,
    Solid State Sciences 10 (2008) 717–724 ( abstract )
  97. Chunying Pu, Tingyu Liu, Qiren Zhang and Jianyu Chen,
    Study on the electronic structures of the CsI:Eu2+ crystal,
    Solid State Sciences 10 (2008) 1453–1455 ( abstract )
  98. L.O. Arantes, R.B. Ferreira, R.P.M. Carvalhaes and A.R. Blak,
    X-ray and gamma irradiation effects on dipole defects in CaF2: La, Yb, Al,
    Radiation Measurements 43 (2008) 227–230 ( abstract )
  99. A. Asenov et al.,
    Origin of the Asymmetry in the Magnitude of the Statistical Variability of n- and p-Channel Poly-Si Gate Bulk MOSFETs,
    Electron Device Letters, IEEE 29 (2008) 913–915 ( abstract )
  100. Maria L. Sushko and Alexander L. Shluger,
    Intramolecular Dipole Coupling and Depolarization in Self-Assembled Monolayers,
    Advanced Functional Materials 18 (2008) 2228–2236 ( abstract )
  101. Ewa Banacha, Pawel Kozyra, Pawel Rejmak, Ewa Broclawik and Jerzy Datka,
    Cobalt cationic sites in ferrierites: QM/MM modeling,
    Catalysis Today 137 (2008) 493–497 ( abstract )
  102. Hanfu Wang, Weiguo Chu, Hao Jin, Yufeng Xiong,
    Atomistic simulation of Si-Ge clathrate alloys
    Chemical Physics 344 (2008) 299–308 ( abstract )
  103. Frank J. Berry et al.,
    Synthesis and structural investigation of a new oxide fluoride of composition Ba2SnO2.5F3·xH2O (x≈0.5),
    Journal of Solid State Chemistry 181 (2008) 2185–2190 ( abstract )
  104. V. S. Urusov and E. V. Leonenko,
    Local structure of the halite-sylvine solid solution according to the computer simulation data,
    Crystallography Reports 53 (2008) 749–754 ( abstract )
  105. N. N. Eremin, R. A. Talis and V. S. Urusov,
    Computer modeling of the local structure, mixing properties, and stability of binary oxide solid solutions with corundum structure,
    Crystallography Reports 53 (2008) 755–763 ( abstract )
  106. E. Kendrick, M. Russ and P.R. Slater,
    A computational study of oxide ion migration and water incorporation in the cuspidine system, La4(Ti2O8)O2,
    Solid State Ionics 179 (2008) 819–822 ( abstract )
  107. Afifah Rosyidah, Djulia Onggo, Khairurrijal and Ismunandar,
    Atomic Simulations of Aurivillius Oxides: Bi3TiNbO9, Bi4Ti3O12, BaBi4Ti4O15 and Ba2Bi4Ti5O18 Doped with Pb, Al, Ga, In, Ta,
    Journal of the Chinese Chemical Society 55 (2008) 115–120 ( article )
  108. Q. Wang, N. H. de Leeuw,
    A computer-modelling study of CdCO3-CaCO3 solid solutions,
    Mineralogical Magazine 72 (2008) 525–529 ( abstract )
  109. Michael L. Machesky et al.,
    Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework,
    Langmuir 24 (2008) 12331–12339 ( abstract )
  110. R.E. Williford, K.I. Johnson and S.K. Sundaram,
    Modelling of high-chromia refractory spalling in slagging coal gasifiers,
    Ceramics International 34 (2008) 2085–2089 ( abstract )
  111. Peixin Zhang et al.,
    Molecular dynamic studies on MgO-Al2O3-SiO2 glass-ceramics,
    Journal of Materials Research 23 (2008) 2897–2908 ( abstract )
  112. Fei Ye et al.,
    Simulation of ordering in large defect clusters in gadolinium-doped ceria,
    Solid State Ionics 179 (2008) 1962–1967 ( abstract )
  113. Maria L. Sushko, Alexandros Kalampokidis, Andrei Y. Gal, Alexander L. Shluger,
    Modeling of NC-AFM Imaging of Alkanethiols on the Au (111) Surface,
    Israel Journal of Chemistry 48 (2008) 99 106 ( abstract )
  114. Cheng Yan, Tu Ya-Jing, Zeng Zhao-Yi and Gou Qing-Quan,
    Shell Model for Elastic and Thermodynamic Properties of Gallium Nitride with Hexagonal Wurtzite Structure,
    Commun. Theor. Phys. 50 (2008) 1443–1448 ( abstract )

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