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. B. Feng et al.,
   Atomic structure of a &Sigmal3 [110]/(111) grain boundary in CeO₂,
   Applied Physics Letters 100 (2012) 073109 ( abstract )
3. 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 )
4. Timothy S. English et al.,
   Enhancing and tuning phonon transport at vibrationally mismatched solid-solid interfaces,
   Physical Review B 85 (2012) 035438 ( abstract )
5. 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 )
6. 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 )
7. 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 )
8. 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 )
9. Feiwu Zhang and Kate Wright,
   Coupled (Li+, Al3+) substitutions in hydrous forsterite,
   American Mineralogist 97 (2012) 425–429 ( abstract )
10. 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 )
11. Sanghun Lee and Sung Soo Park,
    Atomistic Simulation Study of Mixed-Metal Oxide (LiNi_1/3Co_1/3Mn_1/3O₂) Cathode Material for Lithium Ion Battery,
    J. Phys. Chem. C 116 (2012) 6484–6489 ( abstract )
12. 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 )
13. 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 )
14. Ya Yang et al.,
    Size Dependence of Dielectric Constant in a Single Pencil-Like ZnO Nanowire,
    Nano Letters 12 (2012) 1919–1922 ( abstract )
15. Shengli Zhang, Yonghong Zhang, Shiping Huang and Chunru Wang,
    Theoretical investigations of sp-sp² hybridized zero-dimensional fullerenynes,
    Nanoscale 4 (2012) 2839–2842 ( abstract )
16. 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 )
17. 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 )
18. Piotr Kowalczyk,
    Molecular insight into the high selectivity of double-walled carbon nanotubes,
    Physical Chemistry Chemical Physics 14 (2012) 2784–2790 ( abstract )
19. 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 )
20. Qiang Zhu, Artem R. Oganov and Andriy O. Lyakhov,
    Evolutionary metadynamics: a novel method to predict crystal structures,
    CrystEngComm 14 (2012) 3596–3601 ( abstract )
21. Stefan Adams and Rayavarapu Prasada Rao,
    Ion transport and phase transition in Li_7-xLa₃(Zr_2-xM_x)O₁₂ (M = Ta⁵⁺, Nb⁵⁺, x = 0, 0.25),
    Journal of Materials Chemistry 22 (2012) 1426–1434 ( abstract )
22. 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 )
23. 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 )
24. 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 )
25. 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 )
26. Stefan Adams and R. Prasada Rao,
    Structural requirements for fast lithium ion migration in Li₁₀GeP₂S₁₂,
    Journal of Materials Chemistry 22 (2012) 7687–7691 ( abstract )
27. Cristina Tealdi, Chiara Ferrara, Piercarlo Mustarelli and M. Saiful Islam,
    Vacancy and interstitial oxide ion migration in heavily doped La_2-xSr_xCoO_4±δ,
    Journal of Materials Chemistry 22 (2012) 8969–8975 ( abstract )
28. 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 )
29. Stephen A. Wells and Asel Sartbaeva,
    Template-Based Geometric Simulation of Flexible Frameworks,
    Materials 5 (2012) 415–431 ( abstract )
30. 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 )
31. 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 )
32. Xiaoqing Li, Jijun Zhao,
    Improved Finnis-Sinclair potential for bcc vanadium solid,
    Computational Materials Science 53 (2012) 101–104 ( abstract )
33. 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 )
34. F. Gao et al.,
    Ab initio study of defect properties in YPO₄,
    Computational Materials Science 54 (2012) 170–175 ( abstract )
35. S.C. Middleburgh et al.,
    Solution of trivalent cations into uranium dioxide,
    Journal of Nuclear Materials 420 (2012) 258–261 ( abstract )
36. 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 )
37. 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 )
38. R. Yu, M.Lentzen, J.Zhu,
    Effective object planes for aberration-corrected transmission electron microscopy,
    Ultramicroscopy 112 (2012) 15–21 ( abstract )
39. 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 )
40. Fabiola Liscio et al.,
    Structure and Morphology of PDI8-CN2 for n-Type Thin-Film Transistors,
    Advanced Functional Materials 22 (2012) 943–953 ( abstract )
41. C. I. Oppo et al.,
    Incorporation of Yb³⁺ ions in multicomponent phase-separated fibre glass preforms,
    Optical Materials 34 (2012) 660–664 ( abstract )
42. 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 )
43. 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 )
44. 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 )
45. 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 )
46. P. Hirel, M. Mrovec, C. Elsasser,
    Atomistic simulation study of <1 1 0> dislocations in strontium titanate,
    Acta Materialia 60 (2012) 329–338 ( abstract )
47. 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 )
48. 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 )
49. 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 )
50. 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 )
51. 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 )
52. 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 )
53. 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 )
54. K. Kachrimanis and U. J. Griesser,
    Dehydration Kinetics and Crystal Water Dynamics of Carbamazepine Dihydrate,
    Pharmaceutical Research 29 (2012) 1143–1157 ( abstract )
55. Stefan Adams,
    Ultrafast lithium migration in surface modified LiFePO₄ by heterogeneous doping,
    Applied Energy 90 (2012) 323–328 ( abstract )
56. 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 )
57. 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 )
58. Bento F. dos Santos Jr. et al.,
    Spectroscopy study of SrAl₂O₄:Eu³⁺,
    Journal of Luminescence 132 (2012) 1015–1020 ( abstract )
59. 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 )
60. 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 )
61. 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 )