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.

GULP Scientific References - 2012

  1. Tom Willhammar et al.,
    Structure and catalytic properties of the most complex intergrown zeolite ITQ-39 determined by electron crystallography,
    Nature Chemistry 4 (2012) 188–194 ( abstract )
  2. Elke Verheyen et al.,
    Design of zeolite by inverse sigma transformation,
    Nature Materials 11 (2012) 1059–1064 ( abstract )
  3. Devis Di Tommaso, Sergio E. Ruiz Hernandez, Zheimei Du and Nora H. de Leeuw,
    Density functional theory and interatomic potential study of structural, mechanical and surface properties of calcium oxalate materials,
    RSC Advances 2 (2012) 4664–4674 ( abstract )
  4. B. Feng et al.,
    Atomic structure of a Σ3 [110]/(111) grain boundary in CeO2,
    Applied Physics Letters 100 (2012) 073109 ( abstract )
  5. Nuo Yang, Xiaoxi Ni, Jin-Wu Jiang, and Baowen Li,
    How does folding modulate thermal conductivity of graphene?
    Applied Physics Letters 100 (2012) 093107 ( abstract )
  6. Changwook Jeong and Mark Lundstrom,
    Analysis of thermal conductance of ballistic point contacts,
    Applied Physics Letters 100 (2012) 233109 ( abstract )
  7. Yang Lu and Jing Guo ,
    Thermal transport in grain boundary of graphene by non-equilibrium Green's function approach,
    Applied Physics Letters 101 (2012) 043112 ( abstract )
  8. H. C. Sio, Z. Xiong, T. Trupke, and D. Macdonald,
    Imaging crystal orientations in multicrystalline silicon wafers via photoluminescence,
    Applied Physics Letters 101 (2012) 082102 ( abstract )
  9. Nam Q. Le et al.,
    Strategies for tuning phonon transport in multilayered structures using a mismatch-based particle model,
    Journal of Applied Physics 111 (2012) 084310 ( abstract )
  10. Timothy S. English et al.,
    Enhancing and tuning phonon transport at vibrationally mismatched solid-solid interfaces,
    Physical Review B 85 (2012) 035438 ( abstract )
  11. Tian Lan, Xiaoli Tang, and Brent Fultz,
    Phonon anharmonicity of rutile TiO2 studied by Raman spectrometry and molecular dynamics simulations,
    Physical Review B 85 (2012) 094305 ( abstract )
  12. Yongjin Lee and Gyeong S. Hwang,
    Force-matching-based parameterization of the Stillinger-Weber potential for thermal conduction in silicon,
    Physical Review B 85 (2012) 125204 ( abstract )
  13. N. D. Todorov et al.,
    Raman spectroscopy and lattice-dynamical calculations of Sc3CrO6 single crystals,
    Physical Review B 85 (2012) 214301 ( abstract )
  14. M. Pasciak, T. R. Welberry, J. Kulda, M. Kempa and J. Hlinka,
    Polar nanoregions and diffuse scattering in the relaxor ferroelectric PbMg1/3Nb2/3O3,
    Physical Review B 85 (2012) 224109 ( abstract )
  15. Hyoungchul Kim and Massoud Kaviany,
    Effect of thermal disorder on high figure of merit in PbTe,
    Physical Review B 86 (2012) 045213 ( abstract )
  16. Christopher H. Baker, Donald A. Jordan, and Pamela M. Norris,
    Application of the wavelet transform to nanoscale thermal transport,
    Physical Review B 86 (2012) 104306 ( abstract )
  17. Jun Liu and Ronggui Yang,
    Length-dependent thermal conductivity of single extended polymer chains,
    Physical Review B 86 (2012) 104307 ( abstract )
  18. Xavier Cartoixa, Riccardo Rurali, Jordi Sune,
    Transport properties of oxygen vacancy filaments in metal/crystalline or amorphous HfO2/metal structures,
    Physical Review B 86 (2012) 165445 ( abstract )
  19. Liang Chen and Satish Kumar,
    Thermal transport in graphene supported on copper,
    Journal of Applied Physics 112 (2012) 043502 ( abstract )
  20. Paul Martin, David J. Cooke, and Robert Cywinski,
    A molecular dynamics study of the thermal properties of thorium oxide,
    Journal of Applied Physics 112 (2012) 073507 ( abstract )
  21. J. C. Duda et al.,
    Influence of crystallographic orientation and anisotropy on Kapitza conductance via classical molecular dynamics simulations,
    Journal of Applied Physics 112 (2012) 093515 ( abstract )
  22. Jian Lv, Yanchao Wang, Li Zhu, and Yanming Ma,
    Particle-swarm structure prediction on clusters,
    Journal of Chemical Physics 137 (2012) 084104 ( abstract )
  23. Elena Bichoutskaia and Nicholas C. Pyper,
    Electronic excitation in bulk and nanocrystalline alkali halides,
    Journal of Chemical Physics 137 (2012) 184104 ( abstract )
  24. Justin Purewal et al.,
    Hydrogen diffusion in potassium intercalated graphite studied by quasielastic neutron scattering,
    Journal of Chemical Physics 137 (2012) 224704 ( abstract )
  25. Richard I. Ainsworth, Devis Di Tommaso, Jamieson K. Christie, and Nora H. de Leeuw,
    Polarizable force field development and molecular dynamics study of phosphate-based glasses,
    Journal of Chemical Physics 137 (2012) 234502 ( abstract )
  26. Joao C. Waerenborgh et al.,
    Magnetization, Mossbauer and isothermal dilatometric behavior of oxidized YBa(Co,Fe)47+δ,
    Dalton Transactions 41 (2012) 667–678 ( abstract )
  27. Ramona Langner, Michael Fechtelkord, Alberto Garcia, Erika J. Palin and Javier Lopez-Solano,
    Aluminum ordering and clustering in Al-rich synthetic phlogopite: {1H} -> 29Si CPMAS HETCOR spectroscopy and atomistic calculations,
    American Mineralogist 97 (2012) 341–352 ( abstract )
  28. Feiwu Zhang and Kate Wright,
    Coupled (Li+, Al3+) substitutions in hydrous forsterite,
    American Mineralogist 97 (2012) 425–429 ( abstract )
  29. Jianwei Wang and Udo Becker,
    Energetics and kinetics of carbonate orientational ordering in vaterite calcium carbonate,
    American Mineralogist 97 (2012) 1427–1436 ( abstract )
  30. Arif Ismail, Javier B. Giorgi, and Tom K. Woo,
    On the Atomistic Interactions That Direct Ion Conductivity and Defect Segregation in the Bulk and Surface of Samarium-Doped Ceria: A Genetic Algorithm Study,
    J. Phys. Chem. C 116 (2012) 704–713 ( abstract )
  31. Sanghun Lee and Sung Soo Park,
    Atomistic Simulation Study of Mixed-Metal Oxide (LiNi1/3Co1/3Mn1/3O2) Cathode Material for Lithium Ion Battery,
    J. Phys. Chem. C 116 (2012) 6484–6489 ( abstract )
  32. Mahsa Zokaie, Unni Olsbye, Karl Petter Lillerud, and Ole Swang,
    Stabilization of Silicon Islands in Silicoaluminophosphates by Proton Redistribution,
    J. Phys. Chem. C 116 (2012) 7255–7259 ( abstract )
  33. Pawel Rejmak, Jorge S. Dolado, Malcolm J. Stott, and Andres Ayuela,
    29Si NMR in Cement: A Theoretical Study on Calcium Silicate Hydrates,
    J. Phys. Chem. C 116 (2012) 9755–9761 ( abstract )
  34. David Z. Gao, Matthew B. Watkins, and Alexander L. Shluger,
    Transient Mobility Mechanisms of Deposited Metal Atoms on Insulating Surfaces: Pd on MgO (100),
    J. Phys. Chem. C 116 (2012) 14471–14479 ( abstract )
  35. Colby J. Dawson, Vitaliy Kapko, Michael F. Thorpe, Martin D. Foster, and Michael M. J. Treacy,
    Flexibility As an Indicator of Feasibility of Zeolite Frameworks,
    J. Phys. Chem. C 116 (2012) 16175–16181 ( abstract )
  36. Jolanta Darul, Waldemar Nowicki, and Pawel Piszora,
    Unusual Compressional Behavior of Lithium–Manganese Oxides: A Case Study of Li4Mn5O12,
    J. Phys. Chem. C 116 (2012) 17872–17879 ( abstract )
  37. Yuriy G. Bushuev, German Sastre, J. Vicente de Julian-Ortiz, and Jorge Galvez,
    Water-Hydrophobic Zeolite Systems,
    J. Phys. Chem. C 116 (2012) 24916–24929 ( abstract )
  38. Sanghun Lee and Sung Soo Park,
    Atomistic Simulation Study of Monoclinic Li3V2(PO4)3 as a Cathode Material for Lithium Ion Battery: Structure, Defect Chemistry, Lithium Ion Transport Pathway, and Dynamics,
    J. Phys. Chem. C 116 (2012) 25190–25197 ( abstract )
  39. Jia Le Ma, Fei Ye, Ding Rong Ou, Lin Lin Li, and Toshiyuki Mori,
    Structures of Defect Clusters on Ceria {111} Surface,
    J. Phys. Chem. C 116 (2012) 25777–25782 ( abstract )
  40. Xiaobo Li et al.,
    An Unusual Luminescent Anionic Copper(I) System: Dicyanocuprate(I) Ion in Nano and Bulky States,
    J. Phys. Chem. C 116 (2012) 26656–26667 ( abstract )
  41. Keisuke Fugane et al.,
    Improvement of Cathode Performance on Pt-CeOx by Optimization of Electrochemical Pretreatment Condition for PEFC Application,
    Langmuir 28 (2012) 16692–16700 ( abstract )
  42. Davoud Ebrahimi, Roland J.-M. Pellenq, and Andrew J. Whittle,
    Nanoscale Elastic Properties of Montmorillonite upon Water Adsorption,
    Langmuir 28 (2012) 16855–16863 ( abstract )
  43. Paolo Raiteri et al.,
    Exploring the influence of organic species on pre- and post-nucleation calcium carbonate,
    Faraday Discussions 159 (2012) 61–85 ( abstract )
  44. E. Durgun, H. Manzano, R. J. M. Pellenq, and Jeffrey C. Grossman,
    Understanding and Controlling the Reactivity of the Calcium Silicate phases from First Principles,
    Chemistry of Materials 24 (2012) 1262–1267 ( abstract )
  45. Sanghun Lee and Sung Soo Park,
    Structure, Defect Chemistry, and Lithium Transport Pathway of Lithium Transition Metal Pyrophosphates (Li2MP2O7, M: Mn, Fe, and Co): Atomistic Simulation Study,
    Chemistry of Materials 24 (2012) 3550–3557 ( abstract )
  46. Xiao Liang Hu, Simone Piccinin, Alessandro Laio, and Stefano Fabris,
    Atomistic Structure of Cobalt-Phosphate Nanoparticles for Catalytic Water Oxidation,
    ACS Nano 6 (2012) 10497–10504 ( abstract )
  47. Ingo Salzmann et al.,
    Epitaxial Growth of π-Stacked Perfluoropentacene on Graphene-Coated Quartz,
    ACS Nano 6 (2012) 10874–10883 ( abstract )
  48. Ya Yang et al.,
    Size Dependence of Dielectric Constant in a Single Pencil-Like ZnO Nanowire,
    Nano Letters 12 (2012) 1919–1922 ( abstract )
  49. Jie Chen, Gang Zhang, and Baowen Li,
    Impacts of Atomistic Coating on Thermal Conductivity of Germanium Nanowires,
    Nano Letters 12 (2012) 2826–2832 ( abstract )
  50. Sunghyun Kim, Ji-Sang Park, and K. J. Chang,
    Stability and Segregation of B and P Dopants in Si/SiO2 Core-Shell Nanowires,
    Nano Letters 12 (2012) 5068–5073 ( abstract )
  51. Shengli Zhang, Yonghong Zhang, Shiping Huang and Chunru Wang,
    Theoretical investigations of sp-sp2 hybridized zero-dimensional fullerenynes,
    Nanoscale 4 (2012) 2839–2842 ( abstract )
  52. Martijn A. Zwijnenburg,
    Photoluminescence in semiconductor nanoparticles: an atomistic view of excited state relaxation in nanosized ZnS,
    Nanoscale 4 (2012) 3711–3717 ( abstract )
  53. Craig A. J. Fisheret al.,
    A High-Coincidence Twin Boundary in Lithium Battery Material LiCoO2,
    Nanoscience and Nanotechnology Letters 4 (2012) 165–168 ( abstract )
  54. Lang Shao, Yi Li, Jihong Yu, and Ruren Xu,
    Divalent-Metal-Stabilized Aluminophosphates Exhibiting a New Zeolite Framework Topology,
    Inorganic Chemistry 51 (2012) 225–229 ( abstract )
  55. Rakesh K Behera and Chaitanya S Deo,
    Atomistic models to investigate thorium dioxide (ThO2),
    Journal of Physics: Condensed Matter 24 (2012) 215405 ( abstract )
  56. Ning Jiang and X Zhang,
    Atomistic simulation of Mn-site substitution in multiferroic h-YMnO3,
    Journal of Physics: Condensed Matter 24 (2012) 235402 ( abstract )
  57. Marcel Schie, Astrid Marchewka, Thomas Muller, Roger A De Souza and Rainer Waser,
    Molecular dynamics simulations of oxygen vacancy diffusion in SrTiO3,
    Journal of Physics: Condensed Matter 24 (2012) 485002 ( abstract )
  58. Francesco Roberto Massaro, Massimo Moret, Marco Bruno, and Dino Aquilano,
    Equilibrium and Growth Morphology of Oligoacenes: Periodic Bond Chains Analysis of Naphthalene, Anthracene, and Pentacene Crystals,
    Crystal Growth & Design 12 (2012) 982–989 ( abstract )
  59. Piotr Kowalczyk,
    Molecular insight into the high selectivity of double-walled carbon nanotubes,
    Physical Chemistry Chemical Physics 14 (2012) 2784–2790 ( abstract )
  60. Benjamin E. Hanken et al.,
    Energetics of cation mixing in urania-ceria solid solutions with stoichiometric oxygen concentrations,
    Physical Chemistry Chemical Physics 14 (2012) 5680–5685 ( abstract )
  61. Michael Nolan, Merid Legesse and Giorgos Fagas,
    Surface orientation effects in crystalline-amorphous silicon interfaces,
    Physical Chemistry Chemical Physics 14 (2012) 15173–15179 ( abstract )
  62. Qiang Zhu, Artem R. Oganov and Andriy O. Lyakhov,
    Evolutionary metadynamics: a novel method to predict crystal structures,
    CrystEngComm 14 (2012) 3596–3601 ( abstract )
  63. L. A. Chernozatonskii, A. A. Artyukh and D. G. Kvashnin,
    Formation of graphene quantum dots by "Planting" hydrogen atoms at a graphene nanoribbon,
    JETP letters 95 (2012) 266–270 ( abstract )
  64. Stefan Adams and Rayavarapu Prasada Rao,
    Ion transport and phase transition in Li7-xLa3(Zr2-xMx)O12 (M = Ta5+, Nb5+, x = 0, 0.25),
    Journal of Materials Chemistry 22 (2012) 1426–1434 ( abstract )
  65. Anna Magraso et al.,
    Complete structural model for lanthanum tungstate: a chemically stable high temperature proton conductor by means of intrinsic defects,
    Journal of Materials Chemistry 22 (2012) 1762–1764 ( abstract )
  66. David S. D. Gunn et al.,
    Novel potentials for modelling defect formation and oxygen vacancy migration in Gd2Ti2O7 and Gd2Zr2O7 pyrochlores,
    Journal of Materials Chemistry 22 (2012) 4675–4680 ( abstract )
  67. Eleanor E. Jay, Michael J. D. Rushton and Robin W. Grimes,
    Migration of fluorine in fluorapatite - a concerted mechanism,
    Journal of Materials Chemistry 22 (2012) 6097–6103 ( abstract )
  68. Katsuyuki Matsunaga and Kazuaki Toyoura,
    First-principles analysis of oxide-ion conduction mechanism in lanthanum silicate,
    Journal of Materials Chemistry 22 (2012) 7265–7273 ( abstract )
  69. Stefan Adams and R. Prasada Rao,
    Structural requirements for fast lithium ion migration in Li10GeP2S12,
    Journal of Materials Chemistry 22 (2012) 7687–7691 ( abstract )
  70. Cristina Tealdi, Chiara Ferrara, Piercarlo Mustarelli and M. Saiful Islam,
    Vacancy and interstitial oxide ion migration in heavily doped La2-xSrxCoO4±δ,
    Journal of Materials Chemistry 22 (2012) 8969–8975 ( abstract )
  71. Cristina Tealdi et al.,
    Average versus local structure in K2NiF4-type LaSrAlO4: direct experimental evidence of local cationic ordering,
    Journal of Materials Chemistry 22 (2012) 10488–10495 ( abstract )
  72. Cristina Tealdi, Clelia Spreafico and Piercarlo Mustarelli,
    Lithium diffusion in Li1-xFePO4: the effect of cationic disorder,
    Journal of Materials Chemistry 22 (2012) 24870–24876 ( abstract )
  73. Christian Kuss, Guoxian Liang and Steen B. Schougaard,
    Atomistic modeling of site exchange defects in lithium iron phosphate and iron phosphate,
    Journal of Materials Chemistry 22 (2012) 24889–24893 ( abstract )
  74. Peixin Zhang, Wenbin Hui, Yong Zhang, Xiangzhong Ren, Dongyun Zhang,
    Molecular dynamics simulation for the rapid solidification process of MgO-Al2O3-SiO2 glass-ceramics,
    Journal of Non-Crystalline Solids 358 (2012) 1465–1473 ( abstract )
  75. T.R. Stechert, M.J.D. Rushton, R.W. Grimes, A.C. Dillon,
    Predicted structure, thermo-mechanical properties and Li ion transport in LiAlF4 glass,
    Journal of Non-Crystalline Solids 358 (2012) 1917–1923 ( abstract )
  76. Hongqin Zhu, Yong Xu, Bing-Lin Gu and Wenhui Duan,
    Robust linear dependence of thermal conductance on radial strain in carbon nanotubes,
    New Journal of Physics 14 (2012) 013053 ( abstract )
  77. Stephen A. Wells and Asel Sartbaeva,
    Template-Based Geometric Simulation of Flexible Frameworks,
    Materials 5 (2012) 415–431 ( abstract )
  78. Abhijeet Paul, Shuaib Salamat, Changwook Jeong, Gerhard Klimeck and Mark Lundstrom,
    An efficient algorithm to calculate intrinsic thermoelectric parameters based on Landauer approach,
    Journal of Computational Electronics 11 (2012) 56–66 ( abstract )
  79. Branislav K. Nikolic, Kamal K. Saha, Troels Markussen and Kristian S. Thygesen,
    First-principles quantum transport modeling of thermoelectricity in single-molecule nanojunctions with graphene nanoribbon electrodes,
    Journal of Computational Electronics 11 (2012) 78–92 ( abstract )
  80. Xiaoqing Li, Jijun Zhao,
    Improved Finnis-Sinclair potential for bcc vanadium solid,
    Computational Materials Science 53 (2012) 101–104 ( abstract )
  81. Bo Qiu, Hua Bao, Gengqiang Zhang, Yue Wu, Xiulin Ruan,
    Molecular dynamics simulations of lattice thermal conductivity and spectral phonon mean free path of PbTe: Bulk and nanostructures,
    Computational Materials Science 53 (2012) 278–285 ( abstract )
  82. F. Gao et al.,
    Ab initio study of defect properties in YPO4,
    Computational Materials Science 54 (2012) 170–175 ( abstract )
  83. M.C. Stennett, C.L. Freeman, A.S. Gandy, N.C. Hyatt,
    Crystal structure and non-stoichiometry of cerium brannerite: Ce0.975Ti2O5.95,
    Journal of Solid State Chemistry 192 (2012) 172–178 ( abstract )
  84. Mingfu Chu, Daqiao Meng, Sa Xiao, Wen Wang, Qiuyun Chen,
    Evaluation of thermal properties of PuO2 and α-Pu2O3 by atomic simulation,
    Journal of Alloys and Compounds 539 (2012) 7–11 ( abstract )
  85. S.C. Middleburgh et al.,
    Solution of trivalent cations into uranium dioxide,
    Journal of Nuclear Materials 420 (2012) 258–261 ( abstract )
  86. T. Cardinaels et al.,
    Chromia doped UO2 fuel: Investigation of the lattice parameter,
    Journal of Nuclear Materials 424 (2012) 252–260 ( abstract )
  87. S.C. Middleburgh et al.,
    Swelling due to fission products and additives dissolved within the uranium dioxide latticer,
    Journal of Nuclear Materials 427 (2012) 359–363 ( abstract )
  88. J. Hermet, B. Dupe, G. Dezanneau,
    Simulations of REBaCo2O5.5 (RE = Gd, La, Y) cathode materials through energy minimisation and molecular dynamics,
    Solid State Ionics 216 (2012) 50–53 ( abstract )
  89. Steven P. Miller, Brett I. Dunlap, Amy S. Fleischer,
    Cation coordination and interstitial oxygen occupancy in co-doped zirconia from first principles,
    Solid State Ionics 227 (2012) 66–72 ( abstract )
  90. T. E. Letsoalo and J. E. Lowther,
    Elastic and thermodynamic properties of potentially superhard carbon boride materials,
    Journal of Superhard Materials 34 (2012) 28–36 ( abstract )
  91. Clare L. Bishop, Samuel T. Murphy, Michael J.D. Rushton, Robin W. Grimes,
    The influence of dipole polarisation on threshold displacement energies in UO2,
    Nuclear Instruments and Methods in Physics Research Section B 274 (2012) 195–199 ( abstract )
  92. R. Yu, M.Lentzen, J.Zhu,
    Effective object planes for aberration-corrected transmission electron microscopy,
    Ultramicroscopy 112 (2012) 15–21 ( abstract )
  93. O. Coreno-Alonso, J. Coreno-Alonso,
    Dependence of volume changes during solid solution formation and of volume size factor on solute volume, group number and crystalline structure,
    Intermetallics 22 (2012) 142–153 ( abstract )
  94. V. A. Chernyshev, A. E. Nikiforov and G. S. Slepukhin,
    Electronic structure of impurity Sm3+ centers in fluorite,
    Physics of the Solid State 54 (2012) 1445–1450 ( abstract )
  95. V. B. Dudnikova, E. V. Zharikov and V. S. Urusov,
    Simulation of the structure of oxygen hole centers in Mg2SiO4 and Mg2SiO4: Cr forsterite crystals by the interatomic potential method,
    Physics of the Solid State 54 (2012) 1615–1624 ( abstract )
  96. V. Yu. Lazebnych, A. S. Mysovsky,
    Theoretical modeling of the structure of tilt grain boundaries in crystalline silicon,
    Physics of the Solid State 54 (2012) 2357–2361 ( abstract )
  97. Fabiola Liscio et al.,
    Structure and Morphology of PDI8-CN2 for n-Type Thin-Film Transistors,
    Advanced Functional Materials 22 (2012) 943–953 ( abstract )
  98. C. I. Oppo et al.,
    Incorporation of Yb3+ ions in multicomponent phase-separated fibre glass preforms,
    Optical Materials 34 (2012) 660–664 ( abstract )
  99. Marcos.V.dos S. Rezende, Paulo J. Montes, Mario E.G. Valerio, Robert A. Jackson,
    The optical properties of Eu3+ doped BaAl2O4: A computational and spectroscopic study,
    Optical Materials 34 (2012) 1434–1439 ( abstract )
  100. Chen Yang et al.,
    The 4:5 Si-to-SiC atomic lattice matching interfaces in the system of Si(111) heteroepitaxially grown on 6H-SiC(001) substrates,
    Solid State Communications 152 (2012) 68–70 ( abstract )
  101. B.K. Benazzouz, A. Zaoui,
    A nanoscale simulation study of the elastic behaviour in kaolinite clay under pressure,
    Materials Chemistry and Physics 132 (2012) 880–888 ( abstract )
  102. Frank Kubel, Nicole Wandl, and Mariana Pantazi,
    Structural Studies on Ba2SrMg4F14 and Ba2MM'Mg4F14 (M= Ca, Sr, Ba),
    Zeitschrift fur Naturforschung B 67 (2012) 70–74 ( abstract )
  103. A. J. Lehner, K. Kraut, and C. Rohr,
    Mixed Alkali Oxidosulfidomolybdates A2[MoOxS4-x] (x = 1, 2, 3; A = K, Rb, Cs, NH4). Synthesis, Crystal Structure and Properties,
    Zeitschrift fur Naturforschung B 67 (2012) 127–148 ( abstract )
  104. Carlos Pinilla, Sean A. Davis, Tom B. Scott, Neil L. Allan, Jon D. Blundy,
    Interfacial storage of noble gases and other trace elements in magmatic systems,
    Earth and Planetary Science Letters 319–320 (2012) 287–294 ( abstract )
  105. Ying Chen et al.,
    Critical assessment of classical potentials for MgSiO3 perovskite with application to thermal conductivity calculations,
    Physics of the Earth and Planetary Interiors 210–211 (2012) 75–89 ( abstract )
  106. P. Hirel, M. Mrovec, C. Elsasser,
    Atomistic simulation study of <1 1 0> dislocations in strontium titanate,
    Acta Materialia 60 (2012) 329–338 ( abstract )
  107. I. Toda-Caraballo, P.D. Bristowe, C. Capdevila,
    A molecular dynamics study of grain boundary free energies, migration mechanisms and mobilities in a bcc Fe-20Cr alloy,
    Acta Materialia 60 (2012) 1116–1128 ( abstract )
  108. Shengli Jiang, Jun Chen, Tiecheng Lu, Yao Long, Kai Sun,
    Correlation of the atomic and electronic structures and the optical properties of the Σ5(2 1 0)/[ 0 01] symmetric tilt grain boundary in yttrium aluminum garnet,
    Acta Materialia 60 (2012) 7041–7050 ( abstract )
  109. Mohammad Javad Abdolhosseini Qomi, Franz-Josef Ulm, Roland J.-M. Pellenq,
    Evidence on the Dual Nature of Aluminum in the Calcium-Silicate-Hydrates Based on Atomistic Simulations,
    Journal of the American Ceramic Society 95 (2012) 1128–1137 ( abstract )
  110. Shengli Jiang, Jun Chen, Yao Long, Tiecheng Lu,
    Atomic Structure, Electronic Structure, and Optical Properties of YAG (110) Twin Grain Boundary,
    Journal of the American Ceramic Society 95 (2012) 3894–3900 ( abstract )
  111. John M. Clark, Shin-ichi Nishimura, Atsuo Yamada, M. Saiful Islam,
    High-Voltage Pyrophosphate Cathode: Insights into Local Structure and Lithium-Diffusion Pathways,
    Angewandte Chemie International Edition 51 (2012) 13149–13153 ( abstract )
  112. L. Liu, X. Z. Wu, R. Wang, H. F. Feng and S. Wu,
    High-pressure effect on elastic constants, stacking fault energy and correlation with dislocation properties in MgO and CaO,
    The European Physical Journal B 85 (2012) 226 ( abstract )
  113. Masato Yoshiya, Isao Tanaka, Hirohiko Adachi,
    Atomic-level modeling and computation of intergranular glassy film in high-purity Si3N4 ceramics,
    Journal of the European Ceramic Society 32 (2012) 1301–1311 ( abstract )
  114. Andrei V. Kovalevsky, Eugene N. Naumovich, Aleksey A. Yaremchenko, Jorge R. Frade,
    High-temperature conductivity, stability and redox properties of Fe3-xAlxO4 spinel-type materials,
    Journal of the European Ceramic Society 32 (2012) 3255–3263 ( abstract )
  115. Dirk Arbeck et al.,
    Elastic stiffness coefficients of thenardite and their pressure and temperature dependence,
    Zeitschrift fur Kristallographie 227 (2012) 503–513 ( abstract )
  116. Yifang Ouyang et al.,
    Thermodynamic and physical properties of FeAl and Fe3Al: an atomistic study by EAM simulation,
    Physica B: Condensed Matter 407 (2012) 4530–4536 ( abstract )
  117. Lin Wang, Huai Sun,
    Thermal conductivity of silicon and carbon hybrid monolayers: a molecular dynamics study,
    Journal of Molecular Modeling 18 (2012) 481–4818 ( abstract )
  118. P.G. Krokidas, V. Nikolakis, V.N. Burganos,
    Heating and sorption effects on silicalite-1 unit cell size and geometry,
    Microporous and Mesoporous Materials 155 (2012) 65–70 ( abstract )
  119. Yunier Garcia-Basabe et al.,
    Location of extra-framework Co2+, Ni2+, Cu2+ and Zn2+ cations in natural and dealuminated clinoptilolite,
    Microporous and Mesoporous Materials 155 (2012) 233–239 ( abstract )
  120. Mahsa Zokaie, Unni Olsbye, Karl P. Lillerud, Ole Swang,
    A computational study on heteroatom distribution in zeotype materials,
    Microporous and Mesoporous Materials 158 (2012) 1757–179 ( abstract )
  121. J. Gulin-Gonzalez, P. Demontis, E. Navas Conyedo, G.B. Suffritti,
    Computational research on memory effects in AlPO4-5 nanoporous material,
    Journal of Physics and Chemistry of Solids 73 (2012) 797–802 ( abstract )
  122. Roger A. De Souza, Amr Ramadan and Stefanie Horner,
    Modifying the barriers for oxygen-vacancy migration in fluorite-structured CeO2 electrolytes through strain: a computer simulation study,
    Energy & Environmental Science 5 (2012) 5445–5453 ( abstract )
  123. K. Kachrimanis and U. J. Griesser,
    Dehydration Kinetics and Crystal Water Dynamics of Carbamazepine Dihydrate,
    Pharmaceutical Research 29 (2012) 1143–1157 ( abstract )
  124. H.M. Widatallah, E.A. Moore, A.A. Babo, M.S. Al-Barwani, M. Elzain,
    Atomistic simulation and ab initio study of the defect structure of spinel-related Li0.5-0.5xMgxFe2.5-0.5xO4,
    Materials Research Bulletin 47 (2012) 3995–4000 ( abstract )
  125. M. Fatima Pina et al.,
    Identification and Characterization of Stoichiometric and Nonstoichiometric Hydrate Forms of Paroxetine HCl: Reversible Changes in Crystal Dimensions as a Function of Water Absorption,
    Molecular pharmaceutics 9 (2012) 3515–3525 ( abstract )
  126. Guofeng Xie et al.,
    Radiation Damage Effects by Molecular Dynamics Simulation in BaTiO3 Ferroelectric Crystal,
    IEEE Transactions on Nuclear Science 59 (2012) 1731–1737 ( abstract )
  127. Qiuyu Zhang, Hua Ren, Wenwen Wang, Junping Zhang, Hepeng Zhang,
    Molecular simulation of oligomer inhibitors for calcite scale,
    Particuology 10 (2012) 266–275 ( abstract )
  128. Stefan Adams,
    Ultrafast lithium migration in surface modified LiFePO4 by heterogeneous doping,
    Applied Energy 90 (2012) 323–328 ( abstract )
  129. V. S. Urusov, A. E. Grechanovsky and N. N. Eremin,
    Radiation resistance of the xenotime YPO4 from the computer simulation data,
    Glass Physics and Chemistry 38 (2012) 55–62 ( abstract )
  130. V. S. Urusov, A. E. Grechanovsky, N. N. Eremin,
    Mechanisms of radiation damage of zircons deduced from computer simulation,
    Geology of Ore Deposits 54 (2012) 398–409 ( abstract )
  131. Paul Plachinda, David Evans, Raj Solanki,
    Thermal Conductivity of Graphene Nanoribbons: Effect of the Edges and Ribbon Width,
    Journal of Heat Transfer 134 (2012) 122401 ( abstract )
  132. P. Kozyra, M. Radon, J. Datka and E. Broclawik,
    On the nature of spin- and orbital-resolved Cu+-NO charge transfer in the gas phase and at Cu(I) sites in zeolites,
    Structural Chemistry 23 (2012) 1349–1356 ( abstract )
  133. Hristiyan A. Aleksandrov et al.,
    Cationic Zinc Species in ZSM-5 Zeolites: Structure and Stability from Embedded Cluster Modeling,
    Soft Materials 10 (2012) 216–234 ( abstract )
  134. Bento F. dos Santos Jr. et al.,
    Spectroscopy study of SrAl2O4:Eu3+,
    Journal of Luminescence 132 (2012) 1015–1020 ( abstract )
  135. Ali Zaoui,
    Insight into elastic behavior of calcium silicate hydrated oxide (C-S-H) under pressure and composition effect,
    Cement and Concrete Research 42 (2012) 306–312 ( abstract )
  136. Si Feng-Juan, Lu Wen-Jiang and Tang Fu-Ling,
    Thermal properties of high-k Hf1-xSixO2,
    Chinese Physics B 21 (2012) 076501 ( abstract )
  137. Eric W. Bucholz et al.,
    Data-Driven Model for Estimation of Friction Coefficient Via Informatics Methods,
    Tribology Letters 47 (2012) 211–221 ( abstract )
  138. M Celli, D Colognesi, L Ulivi, M Zoppi and A J Ramirez-Cuesta,
    Phonon density of states in different clathrate hydrates measured by inelastic neutron scattering,
    Journal of Physics: Conference Series 340 (2012) 012051 ( abstract )
  139. N. Scott Weingarten, Iskander G Batyrev, and Betsy M Rice,
    Nonequilibrium molecular dynamics simulations of aluminum oxynitride,
    AIP Conference Proceedings 1426 (2012) 1287–1290 ( abstract )

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