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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » 【分享】GULP Scientific References - 2008
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[交流] 【分享】GULP Scientific References - 2008

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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 )

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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 )
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 )
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 )
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 )
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 )
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 )
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 )
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 )
Scott M. Woodley,
The mechanism of the displacive phase transition in vanadium dioxide,
Chemical Physics Letters 453 (2008) 167–172 ( abstract )
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 )
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 )
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 )
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 )
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 )
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 )
Robert J. Asaro, Diana Farkas and Yashashree Kulkarni,
The Soret effect in diffusion in crystals,
Acta Materialia 56 (2008) 1243–1256 ( abstract )
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 )
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 )
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 )
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 )
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 )
Marck-Willem Lumey and Thomas Melin,
Molecular simulations on the selectivity of a zeolite membrane,
Desalination 224 (2008) 119–123 ( abstract )
Taku Watanabe et al.,
Thermal transport properties of uranium dioxide by molecular dynamics simulations,
Journal of Nuclear Materials 375 (2008) 388–396 ( abstract )
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 )
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 )
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 )
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 )
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 )
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 )
E.A. Moore and H.M. Widatallah,
Iron(III) as a defect in diantimony tetroxide,
Materials Research Bulletin 43 (2008) 2361–2367 ( abstract )
M. V. Ryzhkov et al.,
Electronic structure of a uranium impurity center in zircon,
Journal of Structural Chemistry 49 (2008) 201–206
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 )
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 )
J. A. Ball et al.,
Defect processes in MgAl2O4 spinel,
Solid State Sciences 10 (2008) 717–724 ( abstract )
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 )
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 )
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 )
Maria L. Sushko and Alexander L. Shluger,
Intramolecular Dipole Coupling and Depolarization in Self-Assembled Monolayers,
Advanced Functional Materials 18 (2008) 2228–2236 ( abstract )
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 )
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 )
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 )
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 )
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 )
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 )
Q. Wang, N. H. de Leeuw,
A computer-modelling study of CdCO3-CaCO3 solid solutions,
Mineralogical Magazine 72 (2008) 525–529 ( abstract )
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 )
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 )
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GULP Scientific References - 2007

Emma Kendrick, John Kendrick, Kevin S. Knight, M. Saiful Islam & Peter R. Slater,
Cooperative mechanisms of fast-ion conduction in gallium-based oxides with tetrahedral moieties,
Nature Materials 6 (2007) 871–875 (abstract)
Simon R. Phillpot, Susan B. Sinnott, Aravind Asthagiri,
Atomic-Level Simulation of Ferroelectricity in Oxides: Current Status and Opportunities,
Annual Review of Materials Research 37 (2007) 239–270 (abstract)
Suchitra Konduri, Sanjoy Mukherjee, and Sankar Nair,
Controlling Nanotube Dimensions: Correlation between Composition, Diameter, and Internal Energy of Single-Walled Mixed Oxide Nanotubes,
ACS Nano 1 (2007) 393–402 (abstract)
T. Trevethan, M. Watkins, L. N. Kantorovich, and A. L. Shluger,
Controlled Manipulation of Atoms in Insulating Surfaces with the Virtual Atomic Force Microscope,
Physical Review Letters 98 (2007) 028101 (abstract)
R. Maranganti and P. Sharma,
Length Scales at which Classical Elasticity Breaks Down for Various Materials,
Physical Review Letters 98 (2007) 195504 (abstract)
Timothy T. Lau et al.,
Many-Body Potential for Point Defect Clusters in Fe-C Alloys,
Physical Review Letters 98 (2007) 215501 (abstract)
M. Kilo, T. Homann, T. Bredow,
Molecular dynamics calculations of anion diffusion in nitrogen-doped yttria-stabilized zirconia,
Philosophical Magazine 87 (2007) 843–852 (abstract)
Z M Ao, W T Zheng and Q Jiang,
Size effects on the Kauzmann temperature and related thermodynamic parameters of Ag nanoparticles,
Nanotechnology 18 (2007) 255706 (abstract)
Yeny Hudiono et al.,
Effects of composition and phonon scattering mechanisms on thermal transport in MFI zeolite films,
Journal of Applied Physics 102 (2007) 053523 (abstract)
M. N. Iliev et al.,
Raman spectroscopy of ordered double perovskite La2CoMnO6 thin films,
Physical Review B 75 (2007) 104118 (abstract)
S. Sumithra, U. V. Waghmare, and A. M. Umarji,
Anomalous dynamical charges, phonons, and the origin of negative thermal expansion in Y2W2O12,
Physical Review B 76 (2007) 024307 (abstract)
A. Lindsay and E. P. O'Reilly,
Theory of conduction band dispersion in dilute BxGa1-xAs alloys,
Physical Review B 76 (2007) 075210 (abstract)
E. T. Abel et al.,
X-ray scattering study of the spin-Peierls transition and soft phonon behavior in TiOCl,
Physical Review B 76 (2007) 214304 (abstract)
M. Watkins, T. Trevethan, A. L. Shluger, and L. N. Kantorovich,
Dynamical processes at oxide surfaces studied with the virtual atomic force microscope,
Physical Review B 76 (2007) 245421 (abstract)
E. Kendrick, J. E. H. Sansom, J. R. Tolchard, M. S. Islam and P. R. Slater,
Neutron diffraction and atomistic simulation studies of Mg doped apatite-type oxide ion conductors,
Faraday Discussions 134 (2007) 181–194 (abstract)
Alexey A. Sokol et al.,
Point defects in ZnO,
Faraday Discussions 134 (2007) 267–282 (abstract)
Ben Slater, Tetsu Ohsuna, Zheng Liu and Osamu Terasaki,
Insights into the crystal growth mechanisms of zeolites from combined experimental imaging and theoretical studies,
Faraday Discussions 136 (2007) 125–141 (abstract)
David F. Plant, Guillaume Maurin, and Robert G. Bell,
Diffusion of Methanol in Zeolite NaY: A Molecular Dynamics Study,
J. Phys. Chem. B 111 (2007) 2836–2844 (abstract)
Martijn A. Zwijnenburg, Furio Cora and Robert G. Bell,
On the Performance of DFT and Interatomic Potentials in Predicting the Energetics of (Three-Membered Ring-Containing) Siliceous Materials,
J. Phys. Chem. B 111 (2007) 6156–6160 (abstract)
Lifeng Zhao, Lianchi Liu, and Huai Sun,
Semi-ionic Model for Metal Oxides and Their Interfaces with Organic Molecules,
J. Phys. Chem. C 111 (2007) 10610–10617 (abstract)
Patrice Bordat et al.,
Structure and Dynamics of AlPO4-5 and Other Aluminophosphates: Classical Molecular Dynamics and ab initio Calculations,
J. Phys. Chem. C 111 (2007) 10972–10981 (abstract)
Colin L. Freeman et al.,
New Forcefields for Modeling Biomineralization Processes,
J. Phys. Chem. C 111 (2007) 11943–11951 (abstract)
J. Rosen, O. Warschkow, D. R. McKenzie, and M. M. M. Bilek,
Amorphous and crystalline phases in thermal quench simulations of alumina,
The Journal of Chemical Physics 126 (2007) 204709 (abstract)
Dean C. Sayle, Thi X. T. Sayle,
High-Pressure Crystallisation of TiO2 Nanoparticles,
Journal of Computational and Theoretical Nanoscience 4 (2007) 299–308 (abstract)
J. He et al.,
Prediction of high-temperature point defect formation in TiO2 from combined ab initio and thermodynamic calculations,
Acta Materialia 55 (2007) 4325–4337 (abstract)
Maria Castro et al.,
Co-templating and modelling in the rational synthesis of zeolitic solids,
Chem. Commun. (2007) 3470–3472 (abstract)
A. Rabdel Ruiz-Salvador, Neyvis Almora-Barrios, Ariel Gomez and Dewi W. Lewis,
Interplay of water, extra-framework cations and framework atoms in the structure of low-silica zeolites: the case of the natural zeolite Goosecreekite as studied by computer simulation,
Phys. Chem. Chem. Phys. 9 (2007) 521–532 (abstract)
German Sastre,
A computational chemistry insight in the role of structure directing agents in the synthesis of zeolites,
Phys. Chem. Chem. Phys. 9 (2007) 1052–1058 (abstract)
Scott M. Woodley,
Engineering microporous architectures: combining evolutionary algorithms with predefined exclusion zones,
Phys. Chem. Chem. Phys. 9 (2007) 1070–1077 (abstract)
Gabriele Ricchiardi et al.,
Direct observation and modelling of ordered hydrogen adsorption and catalyzed ortho-para conversion on ETS-10 titanosilicate material,
Phys. Chem. Chem. Phys. 9 (2007) 2753–2760 (abstract)
Pawel Rejmak, Marek Sierka and Joachim Sauer,
Theoretical studies of Cu(I) sites in faujasite and their interaction with carbon monoxide,
Phys. Chem. Chem. Phys. 9 (2007) 5446–5456 (abstract)
Romel M Araujo, Krisztián Lengyel, Robert A Jackson, László Kovács, Mário E G Valerio,
A computational study of intrinsic and extrinsic defects in LiNbO3,
J. Phys.: Condens. Matter 19 (2007) 046211 (abstract)
F L Tang and X Zhang,
Layer-stripes in charge-ordered La1-xCaxMnO3 (x = 1/3,1/2, and 2/3),
J. Phys.: Condens. Matter 19 (2007) 106216 (abstract)
Munima B Sahariah and Charudatt Y Kadolkar,
Short range potential parameters and electronic polarizabilities of β-Ga2O3,
J. Phys.: Condens. Matter 19 (2007) 156215 (abstract)
Martin T Dove, Alexandra K A Pryde, Volker Heine and Kenton D Hammonds,
Exotic distributions of rigid unit modes in the reciprocal spaces of framework aluminosilicates,
J. Phys.: Condens. Matter 19 (2007) 275209 (abstract)
J Purans, A Kuzmin, E Cazzanelli and G Mariotto,
Disorder-induced Raman scattering in rhenium trioxide (ReO3),
J. Phys.: Condens. Matter 19 (2007) 226206 (abstract)
Yukio Sato, Takahisa Yamamoto and Yuichi Ikuhara,
Atomic Structures and Electrical Properties of ZnO Grain Boundaries,
Journal of the American Ceramic Society 90 (2007) 337–357 (abstract)
A. Gotte, M. Baudin, A.G. Cabello-Cartagena, J. Vogt and H. Weiss,
Theoretical and experimental studies of the structure and dynamics of the CaF2(111) surface,
Surface Science 601 (2007) 411–418 (abstract)
Maria Alfredsson et al.,
Dopant control over the crystal morphology of ceramic materials,
Surface Science 601 (2007) 4793–4800 (abstract)
Pavlin D. Mitev and Kersti Hermansson,
Surface properties of rutile TiO2(1 1 0) from molecular dynamics and lattice dynamics at 300 K: Variable-charge model results,
Surface Science 601 (2007) 5359–5367 (abstract)
E.M. Diniz and C.W.A. Paschoal,
Atomistic simulation of the crystal structure and bulk properties of RE(TiTa)O6 (RE=Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Y, Er and Yb) compounds,
Journal of Physics and Chemistry of Solids 68 (2007) 153–157 (abstract)
Nasser Y. Mostafa and Paul W. Brown,
Computer simulation of stoichiometric hydroxyapatite: Structure and substitutions,
Journal of Physics and Chemistry of Solids 68 (2007) 431–437 (abstract)
E. Kendrick, M.S. Islam and P.R. Slater,
Investigation of the structural changes on Zn doping in the apatite-type oxide ion conductor La9.33Si6O26: A combined neutron diffraction and atomistic simulation study,
Solid State Ionics 177 (2007) 3411–3416 (abstract)
A. Gotte, D. Spangberg, K. Hermansson and M. Baudin,
Molecular dynamics study of oxygen self-diffusion in reduced CeO2,
Solid State Ionics 178 (2007) 1421–1427 (abstract)
D.F. Plant, G. Maurin, I. Deroche and P.L. Llewellyn,
Investigation of CO2 adsorption in Faujasite systems: Grand Canonical Monte Carlo and molecular dynamics simulations based on a new derived Na+-CO2 force field,
Microporous and Mesoporous Materials 99 (2007) 70–78 (abstract)
I. Deroche, G. Maurin, P.L. Llewellyn, M. Castro and P.A. Wright,
Silicon distribution in SAPO materials: A computational study of STA-7 Combined to i29Si MAS NMR spectroscopy,
Microporous and Mesoporous Materials 107 (2007) 268–275 (abstract)
David Plant, Herve Jobic, Philip Llewellyn and Guillaume Maurin,
CO2 diffusivity in LiY and NaY faujasite systems: a combination of molecular dynamics simulations and quasi-elastic neutron scattering experiments,
Adsorption 13 (2007) 209–214 (abstract)
A. Kruth, R. A. Davies, M. S. Islam, and J. T. S. Irvine,
Combined Neutron Diffraction and Atomistic Modeling Studies of Structure, Defects, and Water Incorporation in Doped Barium Cerate Perovskites,
Chem. Mater. 19 (2007) 1239–1248 (abstract)
Alfonso Pedone, Gianluca Malavasi, Alastair N. Cormack, Ulderico Segre, and M. Cristina Menziani,
Insight into Elastic Properties of Binary Alkali Silicate Glasses; Prediction and Interpretation through Atomistic Simulation Techniques,
Chem. Mater. 19 (2007) 3144–3154 (abstract)
Alexey A. Markov et al.,
Oxygen Nonstoichiometry and Ionic Conductivity of Sr3Fe2-xScxO7-δ,
Chem. Mater. 19 (2007) 3980–3987 (abstract)
Qiaoliang Bao et al.,
Lithium Insertion in Channel-Structured β-AgVO3: In Situ Raman Study and Computer Simulation,
Chem. Mater. 19 (2007) 5965–5972 (abstract)
B.L. Huang, A.J.H. McGaughey and M. Kaviany,
Thermal conductivity of metal-organic framework 5 (MOF-5): Part I. Molecular dynamics simulations,
International Journal of Heat and Mass Transfer 50 (2007) 393–404 (abstract)
Becky A. Gee,
Vanadium-51 solid-state NMR electric field gradient tensors: A DFT-embedded ion and isolated cluster study of crystalline vanadium oxides,
Solid State Nuclear Magnetic Resonance 30 (2007) 171–181 (abstract)
Victor L. Vinograd et al.,
Coupled Al/Si and O/N order/disorder in BaYb[Si4-xAlxOxN7-x] sialon: neutron powder diffraction and Monte Carlo simulations,
Zeitschrift fur Kristallographie 222 (2007) 402–415 (abstract)
Victor L. Vinograd, Benjamin P. Burton, Julian D. Gale, Neil L. Allan and Bjorn Winkler,
Activity-composition relations in the system CaCO3-MgCO3 predicted from static structure energy calculations and Monte Carlo simulations,
Geochimica et Cosmochimica Acta 71 (2007) 974–983 (abstract)
Martin Reich, Rodney C. Ewing, Todd A. Ehlers and Udo Becker,
Low-temperature anisotropic diffusion of helium in zircon: Implications for zircon (U.Th)/He thermochronometry,
Geochimica et Cosmochimica Acta 71 (2007) 3119–3130 (abstract)
J. N. Grima, V. Zammit, R. Gatt, A. Alderson, K. E. Evans,
Auxetic behaviour from rotating semi-rigid units,
physica status solidi (b) 244 (2007) 866–882 (abstract)
A. C. S. de Mello et al.,
Optical properties of pure and Cr3+M doped BGO ceramic scintillators,
physica status solidi (c) 4 (2007) 980–983 (abstract)
A. N. Blacklocks, A. V. Chadwick, R. A. Jackson and K. B. Hutton,
Investigation into thallium sites and defects in doped scintillation crystals,
physica status solidi (c) 4 (2007) 1008–1011 (abstract)
A. Chroneos, M. R. Levy, C. R. Stanek, K. McClellan and R. W. Grimes,
Intrinsic defect processes in bixbyite sesquioxides,
physica status solidi (c) 4 (2007) 1213–1216 (abstract)
Mark R. Levy, Ankoor Patel, Christopher R. Stanek, Ken McClellan, Robin W. Grimes,
Defect structure behaviour in metal halides,
physica status solidi (c) 4 (2007) 1226–1229 (abstract)
Teng Chen et al.,
Computer simulation of Nb-doping PBWO4 crystal,
Nuclear Instruments and Methods in Physics Research A 575 (2007) 390–394 (abstract)
B.S. Thomas, N.A. Marks and B.D. Begg,
Defects and threshold displacement energies in SrTiO3 perovskite using atomistic computer simulations,
Nuclear Instruments and Methods in Physics Research B 254 (2007) 211–218 (abstract)
A. Chartier and L. Van Brutzel,
Modeling of point defects and rare gas incorporation in uranium mono-carbide,
Nuclear Instruments and Methods in Physics Research B 255 (2007) 146–150 (abstract)
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3楼2008-12-09 20:11:16
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cmf0001

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很好，虽然我都看过了，我们是否可以进一步就GULP使用经验进行交流？
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mingdong

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