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[交流] 【分享】GULP Scientific References - 2008

http://accelrys.com/products/mat ... ferences/index.html

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 )
Hugo E. Romero et al.,
n-Type Behavior of Graphene Supported on Si/SiO2 Substrates,
ACS Nano 2 (2008) 2037–2044 ( abstract )
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 )
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 )
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 )
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 )
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 )
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 )
Pavel B. Sorokin et al.,
Density functional study of 110-oriented thin silicon nanowires,
Physical Review B 77 (2008) 235417 ( abstract )
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 )
M. Maczka et al.,
Lattice dynamics and high-pressure Raman scattering studies of ferroelectric K2MgWO2(PO4)2,
Physical Review B 78 (2008) 064116 ( abstract )
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 )
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 )
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 )
Lijuan Li et al.,
The electronic structure of a single-walled aluminosilicate nanotube,
Nanotechnology 19 (2008) 175702 ( abstract )
M. Bassoli et al.,
Defect chemistry and dielectric properties of Yb3+:CaTiO3 perovskite,
Journal of Applied Physics 103 (2008) 014104 ( abstract )
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 )
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 )
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 )
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 )
Er-Jun Kan et al.,
Half-metallicity in hybrid BCN nanoribbons,
The Journal of Chemical Physics 129 (2008) 084712 ( abstract )
Elena Bichoutskaia and Nicholas C. Pyper,
The Journal of Chemical Physics 129 (2008) 154701 ( abstract )
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 )
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 )
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 )
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 )
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 )
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 )
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 )
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 )
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 )
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 )
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 )
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 )
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 )
M P Housden and N C Pyper,
Inter-ionic potentials in solid cubic alkali iodides,
J. Phys.: Condens. Matter 20 (2008) 085222 ( abstract )
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 )
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 )
M Calamiotou et al.,
Phase separation, microstructure and superconductivity in the Y1-xPrxBa2Cu3Oy compounds,
J. Phys.: Condens. Matter 20 (2008) 395224 ( abstract )
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 )
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 )
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 )
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 )
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 )
U. Aschauer et al.,
Growth modification of hematite by phosphonate additives,
Journal of Crystal Growth 310 (2008) 688–698 ( abstract )
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 )
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 )
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 )
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 )
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 )
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 )

[ Last edited by mingdong on 2009-8-31 at 07:44 ]

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