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Materials Research


DMR030050

  1. L. D. Gelb and T. Carnahan. Isothermal-isobaric monte carlo simulations of liquid lithium using density functional theory. Chem. Phys. Letts., 2005. In press.

  2. R. Salazar and L. D. Gelb. Application of the Bethe-Peierls approximation to a lattice-gas model of adsorption on mesoporous materials. Phys. Rev. E, 71:041502, 2005.

  3. Diao, R. Salazar, K. F. Kelton and L. D. Gelb, Impact of di_usion on concentration pro_les around near-critical nuclei and implications for theories of nucleation. submitted to Phys. Rev. Lett

DMR060005

  1. Ghosh, P., Katti, D.R., and Katti,K.S., (2005) Influence of Mineral on Load Deformation Behavior of GS Domain in Lustrin A, Under Preparation.

  2. Katti, K.S., Katti, D.R., Pradhan, S.M., and Bhosle, A., (2005a), Platelet Interlocks are the Key to Toughness and Strength in Nacre, Journal of Materials Research, v20,n5,1097-1100.

  3. Katti, K.S., Katti, D.R., Tang, J. and Sarikaya, M.,(2005b), Modeling Mechanical Responses In A Laminated Biocomposite, Part II, Nonlinear Responses And Nuances Of Nanostructure, Journal of Materials Science, n40, 1749-1755.

  4. Katti, K.S., and Katti, D.R., (2005c), Why is Naces so Strong and Tough? in press, Materials Science and Engineering C.

  5. Katti, D.R., Schmidt, S., Ghosh, P., and Katti, K.S., (2005d), Modeling Response of Pyrophyllite Clay Interlayer to Applied Stress Using Steered Molecular Dynamics, Clays and Clay Minerals, v52, n2, 171-178.

  6. Katti, D.R., Ghosh, P., Schmidt, S. and Katti, K.S., (2005e), Mechanical Response of Sodium Montmorillonite Interlayer Intercalated with Amino Acids, Biomacromolecules, in-press.

  7. Schmidt, S., Katti, D., Ghosh, P., and Katti, K., (2005), Evolution of Mechanical Response of Sodium Montmorillonite Interlayer with Increasing Hydration, Langmuir, 21, August, 8069-8076.

  8. Verma, D., Katti, K.S., and Katti, D.R., (2005a), Photoacoustic FTIR Spectroscopic Study of Undisturbed Nacre from Red Abalone, to appear in Spectrachemica Acta.

  9. Verma, D., Katti, K.S., Katti, D.R., (2005b), Molecular Interactions in Hydroxyapatite/Polyacrylic Acid/Polycaprolactone Composites: A Photoacoustic FTIR Spectroscopy Study, to appear in J. Biomed. Matr. Research.

DMR000003

  1. P. Dimitrakopoulos, An efficient, fully-implicit, Jacobian-free time integration algorithm for interfacial dynamics in Stokes flow. Phys. Rev. Lett., submitted (2005).

  2. D. Dissanayake and P. Dimitrakopoulos, Dynamics of biological and synthetic polymers through large-scale parallel computations. In Parallel Computational Fluid Dynamics: Theory and Practice: Proceedings of the Parallel CFD 2005 Conference, College Park, MD, USA, (May 24-27, 2005), (eds. A. Deane, D. R. Emerson, N. Satofuka and A. Ecer). Elsevier/North-Holland.

  3. D. Dissanayake and P. Dimitrakopoulos, Stress, birefringence and conformational relaxation of an initially straight stiff bead-rod polymer. Phys. Rev. E, under review (2006).

  4. J. Wang and P. Dimitrakopoulos, A spectral boundary element algorithm for interfacial dynamics in two-dimensional Stokes flow. J. Comp. Phys., submitted (2005).

  5. Y. Wang and P. Dimitrakopoulos, A three-dimensional spectral boundary element algorithm for interfacial dynamics in Stokes flow. Phys. Fluids, to appear (2006).

  6. J. Wang and P. Dimitrakopoulos, A two-dimensional fully-implicit time integration algorithm for interfacial dynamics in Stokes flow, to be submitted (2006).

  7. Y. Wang and P. Dimitrakopoulos, Normal force exerted on vascular endothelial cells. Phys. Rev. Lett., to appear (2006).

  8. Y. Wang and P. Dimitrakopoulos, On the nature of hemodynamic forces exterted on vascular endothelial cells or leukocytes adhering to the surface of blood vessels, to be submitted (2006).

  9. Y. Wang, W. R. Dodson and P. Dimitrakopoulos, Dynamics of multiphase flows via spectral boundary elements and parallel computations. In Parallel Computational Fluid Dynamics: Theory and Practice: Proceedings of the Parallel CFD 2005 Conference, College Park, MD, USA, (May 24-27, 2005), (eds. A. Deane, D. R. Emerson, N. Satofuka and A. Ecer). Elsevier/North-Holland.

DMR050002

  1. M. Stengel and N. A. Spaldin. Accurate polarization within a uni_ed Wannier function formalism. condmat/0506389, 2005.

DMR060063

  1. H. Huang, F. Prinz, to be submitted.

  2. R. Pornprassertsuk, T. Holme, H. Huang, F. Prinz to be submitted.

DMR050046

  1. Mehmood, S. Stolbov, and T. S. Rahman, Effects of co-adsorbed C and K on energetics of CO oxidation on the Pd(111) surface. Presentation at the APS March Meeting 2006 (13 – 17 March 2006, Baltimore, MD).

  2. S. Stolbov, S. Hong, A. Kara, and T. S. Rahman, Origin of the C induced p4g reconstruction of Ni(001), Phys. Rev. B 72,155423 (2005);

  3. S. Stolbov and T. S. Rahman, Alkali induced enhancement of surface electronic polarizibility: impact on vibrations of co-adsorbed molecules, Phys. Rev. Lett. accepted for publication.

  4. S. Stolbov, T. S. Rahman, First principles study of some factors controlling the rate of ammonia decomposition on Ni and Pd surfaces. J. Chem. Phys., 123, 204716 (2005).

  5. K.-Y. Kwon, K. L. Wong, G. Pawin, L. Bartels, S. Stolbov, and T. S. Rahman, Unidirectional adsorbate motion on a high-symmetry surface: ``Walking'' molecules can stay the course. Phys. Rev. Lett., 95 166101 (2005);

DMR000006

  1. Y.M. Jin, A.G. Khachaturyan, “Atomic density field: theory and modeling,” in Proceedings of Solid->Solid Phase Transformations in Inorganic Materials, Phoenix, Arizona, USA, May 29-June 3, 2005

  2. Y.M. Jin, A.G. Khachaturyan, “Atomic density function theory and modeling of microstructure evolution at the atomic scale,” submitted to J. Appl. Phys, 2005

  3. Y.M. Jin, Y.U. Wang, A.G. Khachaturyan, C.R. Krenn, A.J. Schwartz, “Crystallography of the δ->α martensitic transformation in plutonium alloys,” Metall. Mater. Trans. A, 36, 2031-2047, 2005

  4. G.A. Jr. Rossetti, W. Zhang, A.G. Khachaturyan, “Phase coexistence near the morphotropic phase boundary in lead zirconate-titanate (PbZrO3-PbTiO3) solid solutions,” Appl. Phys. Lett., 88, 072912, 2006

  5. Y.U. Wang, Y.M. Jin, A.G. Khachaturyan, “Mesoscale modeling of mobile crystal defects-dislocations, cracks and surface roughening: phase field microelasticity approach,” Phil. Mag., 85, 261-277, 2005

  6. W. Zhang, Y.M. Jin, A.G. Khachaturyan, “Phase field microelasticity modeling of heterogeneous nucleation and growth in martensitic alloys,” submitted to Acta Mater., 2006

DMR060042

  1. D. Aruguete, M.A. Matthew, L. Li, A. Williamson, S. Fakra, F. Gygi, G.Galli and A.P. Alivisatos, “Surface structure of CdSe rods revealed by combined X-ray absorption fine structure measurements and ab-initio calculations”, Phys.Rev. Lett. (submitted).

  2. N.Drummond, A.Williamson, R.Needs and G.Galli, “Electron emission from diamondoids: a diffusion quantum monte carlo study”, Phys.Rev.Lett. 95, 096801 (2005).

  3. G.Galli, “Doping the undopable”, Nature 436, 32 (2005).

  4. Galli and F. Gygi, J. “Optimized Materials from First-Principles: are we there yet?”, Phys. Conf. Series 16, 220 (2005). [Invited review.]

  5. Y.Kanai, G.Cicero, A.Selloni, R.Car and G.Galli, “Theoretical study of biotin adsorption on the clean and hydroxylated Si-SiC(001) surface”, J.Phys.Chem.B 109, 13656 (2005).

  6. L. Dal Negro, J. H. Yi, L.C. Kimerling, S. Hamel, A. Williamson, G. Galli , Appl. Phys.Lett. 2006 (in press)

  7. L. Dal Negro, J. H. Yi, L.C. Kimerling, S. Hamel, A. Williamson, G. Galli , “Broad band near infrared light emission from silicon rich nitride nanostructures”, Appl. Phys.Lett. 2006 (in press).

  8. L. Dal Negro, J. H. Yi, J.Michael, L.C. Kimerling, S. Hamel, A. Williamson, G. Galli , “Light emitting silicon nanocrystals and photonic structures in silicon nitride”, IEEE 2006 (in press).

  9. J.-Y.Raty and G.Galli, “First principles studies of nanodiamond opctical and electronic properties”, Comp. Phys.Comm. 169, 14 (2005).

  10. J.-Y. Raty, F,Gygi and G.Galli , “Growth of carbon nanotubes on iron nanoparticle : microscopic mechanism from a- initio molecular dynamics”, Phys.Rev.Lett. 95, 096103 (2005). [Article featured on the cover.]

  11. F.Reboredo and G.Galli “Size and structure dependence of carbon monoxide chemisorption on cobalt clusters”, , J.Phys.Chem.B 2006 (in press).

  12. F.Reboredo and G.Galli, “Theory of alkyl-terminated silicon quantum dots”, J.Phys.ChemB. 109, 1072 (2005)

  13. T.Vo, A.Williamson and G.Galli, “First principles simulations of the structural and electronic properties of silicon nanowires “,Phys.Rev.B (submitted).

  14. T.Vo, A.Williamson and G.Galli, Phys.Rev.B (submitted).

MCA06N063

  1. L. Dal Negro, J. H. Yi, L.C. Kimerling, S. Hamel, A. Williamson, G. Galli, Appl. Phys.Lett. 88, 183103 (2006).

  2. T.Vo, A.Williamson and G.Galli Phys. Rev. B 74, 045116 (2006).

MCA98N004

  1. Nojeh, B. Shan, K. Cho, and R. F. W. Pease, “Ab initio modeling of interaction of electron beams and single-walled carbon nanotubes,” accepted for publication in Phys. Rev. Lett. (2005)

  2. Shan and K. Cho, Phys. Rev. Lett. 94, 236602 (2005)

DMR060009

  1. S. Curtarolo, D. Morgan, and G. Ceder, Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys, Calphad 29(3), 163-211 (2005).

  2. S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems, Calphad 29(2), 155-161 (2005).

  3. S. Curtarolo (PI, Duke University, USA), M. Cole (CO-PI, Penn State University, USA), K.Bolton (CO-PI, University of Gothenburg, Sweden), A. Rosen (CO-PI, University of Gothen- burg, Sweden), Classical and quantum mechanical investigation of carbon nanotube growth out of metal-alloys nanoparticles. Research sponsored by Honda Research Institute (2005-2006).

  4. S. Curtarolo, A. N. Kolmogorov, N. Simmons, and F. H. Cocks, New low temperature com-pounds for the Molybdenum-Titanium system, in preparation (2005).

  5. S. Curtarolo, A. N. Kolmogorov, N. Simmons, and F. H. Cocks, A new Magnesium-Boron compound: low temperature properties, in preparation (2005).

  6. S. Curtarolo, Accuracy of high throughput ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys, in “Session X6: Frontiers in Computational Materials”, American Physical Society, Los Angeles, CA, March 25, 2005. http://meetings.aps.org/Meeting/MAR05/Event/25213

  7. S. Curtarolo, in “Symposium 3: Theory and Computer Simulation of Complex Materials”, XIV International Materials Research Congress, Mexico, 2005. http://www.viep.buap.mx/imrc2005.htm

  8. S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, Evolution of order in Xe films on a quasicrystal surface, Phys. Rev. Lett., 95, 136104 (2005).

  9. R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, The ordering of a Xe monolayer on a quasicristal Al-Ni-Co surface, in press, Philosophical Magazine (2005).Available online: http://alpha.mems.duke.edu

  10. N. Kolmogorov and S. Curtarolo, Stability of metal borides, submitted to Phys. Rev. Lett. (2005).

  11. N. Kolmogorov, S. Curtarolo, R. Arroyave, D. Shin, and Z.-K. Liu, Integrating First-Principles Calculations and Thermodynamic Modelling, in preparation (2005).

  12. D. Morgan, G. Ceder, and S. Curtarolo, High-Throughput and Data Mining with Ab-Initio Methods, Invited article for Journal Measurement Science & Technology, Special Feature Com-binatorial and High-Throughput Materials Research, Meas. Sci. Technol. 16, 296-301 (2005).

  13. W. Setyawan, N. Ferralis, R. D. Diehl, K. Pussi, M. W. Cole, and S. Curtarolo Xe films on a decagonal Al-Ni-Co quasicrystal surface, in preparation (2005).

DMR970008

  1. Christopher C. Fischer, Kevin J. Tibbetts, Dane Morgan, Gerbrand Ceder. Predicting crystal structure by merging data mining with quantum mechanics. Nature Materials 5(8) (2006).

  2. B.C. Han, A. Van der Ven, G. Ceder, B-J Hwang. Surface segregation and ordering of alloy surfaces in the presence of adsorbates. Physical Review B 72 pp. 205409-1 - 205409-9 (2005).

  3. T. Maxisch, G. Ceder. Elastic properties of olivine LixFePO4 from first principles. Physical Review B 73 pp. 174112-1 - 174112-4 (2006).

  4. T. Maxisch, F. Zhou, G. Ceder. Ab Initio study of the migration of small polarons in olivine LixFePO4 and their association with lithium ions and vacancies. Physical Review B 73 pp. 104301-1 - 104301-6 (2006).

  5. Y. S. Meng, A. Van der Ven, M. K. Y. Chan, G. Ceder. Ab initio study of sodium ordering in Na0.75CoO2 and its relation to Co3+/Co4+ charge ordering. Physcial Review B 72 pp. 172103-1 - 172103-4 (2005).

  6. D. Morgan, G. Ceder, S. Curtarolo. High-throughput and data mining with ab initio methods. Measurement Science and Technology 16 pp. 296 - 301 (2005).

  7. T. Mueller, G. Ceder. A density functional theory study of hydrogen adsorption in MOF-5. J. Phys. Chem. B 109 pp. 17974 - 17983 (2005).

  8. K. Persson, G. Ceder, D. Morgan. Spin transition in the FexMn1-xS2 system. Physical Review B 73 pp. 115201-1 - 115201-6 (2006).

  9. Van der Ven, G. Ceder. Vacancies in ordered and disordered binary alloys treated with the cluster expansion. Physical Review B 71 pp. 054102-1 - 054102-7 (2005).

  10. Van der Ven, G. Ceder. First Principles Calculation of the Interdiffusion Coefficient in Binary Alloys. Physical Review Letters 94 pp. 045901-1 - 045901-4 (2005).

  11. J. X. Zheng, G. Ceder, T. Maxisch, W. K. Chim, W. K. Choi. Native point defects in yttria and relevance to its use as a high-dielectric-constant gate oxide material: First-principles study. Physical Review B 73 pp. 104101-1 - 104101-7 (2006).

MCA06N016

  1. C.-C. Kaun and T. Seideman, Current-Driven Oscillations and Time-Dependent Transport in Nano-Junctions, Phys.Rev.Lett. 94, 226801 (2005).

MCA06N039

  1. S. Curtarolo, D. Morgan, and G. Ceder, Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys, Calphad 29(3), 163-211 (2005).

  2. S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems, Calphad 29(2), 155-161 (2005).

  3. S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, Evolution of order in Xe films on a quasicrystal surface, Phys. Rev. Lett. 95, 136104 (2005).

  4. S. Curtarolo (PI, Duke University, USA), M. Cole (CO-PI, Penn State University, USA), K. Bolton (COPI, University of Gothenburg, Sweden), A. Rosen (CO-PI, University of Gothenburg, Sweden), Classical and quantum mechanical investigation of carbon nanotube growth out of metal-alloys nanoparticles. Research sponsored by Honda Research Institute (2005-2006).

  5. N. Kolmogorov and S. Curtarolo, Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB2, Phys. Rev. B 73, 180501(R) (2006).

  6. N. Kolmogorov and S. Curtarolo, Theoretical study of metal borides stability, submitted to Phys. Rev. B (2006).

  7. N. Kolmogorov, S. Curtarolo, R. Arroyave, D. Shin, and Z.-K. Liu, Integrating First-Principles Calculations and Thermodynamic Modelling, in preparation (2005).

  8. D. Morgan, G. Ceder, and S. Curtarolo, High-Throughput and Data Mining with Ab-Initio Methods, Invited article for Journal Measurement Science & Technology, Special Feature Combinatorial and High-Throughput Materials Research, Meas. Sci. Technol. 16, 296-301 (2005).

  9. W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, Xe films on a decagonal Al-Ni-Co quasicrystal surface, submitted to Phys. Rev. B (2006).

Solid State Chemistry and Polymers


DMR060061

  1. Feng, J.; Grochala, W.; Jaron, T.; Hoffmann, R.; Bergara, A.; Ashcroft, N.W. Structure and Potential Superconductivity in SiH4 at High Pressure – en route to Metallic Hydrogen. Phys. Rev. Lett. 96 (1), 017006 (2006).

Condensed Matter Physics


MCA06N019

  1. T.A. Maier, M.S. Jarrell, and D.J. Scalapino, “The Structure of the Pairing interaction in the 2D Hubbard Model”, in print, Phys. Rev. Lett. (2006); preprint cond-mat/0508361.

  2. T.A. Maier, M. Jarrell, T.C. Schulthess, P.R.C. Kent, and J.B. White, “Systematic study of d-wave superconductivity in the 2D repulsive Hubbard model”, Phys. Rev. Lett. 95, 237001 (2005).

DMR040001

  1. N. Becker, J. D. Scheel, M. C. Cross, and G. A. Ahlers. Effect of the centrifugal force on domain chaos in Rayleigh-B´enard convection. 2005. in preparation.

  2. J. D. Scheel and M. C. Cross. Scaling laws for rotating Rayleigh-B´enard convection. 2005. Accepted by Phys. Rev. E.

DMR060044

  1. S. Stolbov, T. S. Rahman, First principles study of some factors controlling the rate of ammonia decomposition on Ni and Pd surfaces. J. Chem. Phys., 123, 204716 (2005).

PHY020004

  1. R.S. Brock, X.H. Hu, D. A. Weidner, J. R. Mourant, J.Q. Lu, “Effect of Detailed Cell Structure on Light Scattering Distribution: Parallel FDTD Modeling of Light Scattering by FDTD study of a B-cell with 3D Structure Reconstructed from Confocal Images,” accepted for publication in Journal Of Quantitative Spectroscopy & Radiative Transfer , 2006

  2. R.S. Brock, X.H. Hu, P. Yang, J.Q. Lu, “Evaluation of a parallel FDTD code and application to modeling of light scattering by deformed red blood cells,” Opt. Express 13, 5279-5292 (2005)

  3. J. Q. Lu, R.S. Brock, P. Yang , and X.H. Hu, “Modeling Of Light Scattering By Single Red Blood Cells With An Fdtd Method,” invited chapter in Optics of Biological Particles to be published by Springer in 2006.

  4. Jun Q. Lu, Xin-Hua Hu, Ping Yang, “Simulation of Light Scattering from a Red Blood Cell Using Finite-Difference Time-Domain Method,” Journal of Biomedical Optics,10 (2), 024022, (2005)

DMR010001

  1. Liu Z, van de Walle A, Ghosh G, Asta M. Research in progress, Northwestern University, 2005.

  2. Ghosh G, van de Walle A, Asta M. Research in progress, Northwestern University, 2005.

MCA93S016

  1. N.I. edvedeva, Yu.N. Gornostyrev, and A.J. Freeman, “Electronic origin of solid solution softening in bcc molybdenum alloys”, Physical Review Letters, Vol. 94, Art. No. 136402 (2005).

  2. Yu.N. Gornostyrev, O.Yu. Kontsevoi, K.Yu. Khromov, M.I. Katsnelson, and A.J. Freeman, “Role of thermal expansion and composition changes in the temperature dependence of the lattice misfit in two-phase γ/γ′ superalloys, Scripta Materialia (submitted).

  3. K.Yu. Khromov, Yu.N. Gornostyrev, O.Yu. Kontsevoi, A.F. Maksyutov, M.I. Katsnelson, A.I. Lichtenstein, A.V. Trefilov, and A.J. Freeman, “First principles calculations of thermal expansion and temperature dependence of the lattice misfit parameter in two-phase refractory superalloys: Ir/Ir3Nb and Pt/Pt3Al”, Physical Review B (submitted).

  4. O.Yu. Kontsevoi, Yu.N. Gornostyrev, and A.J. Freeman, in Integrative and Interdisciplinary Aspects of Intermetallics, edited by M.J. Mills et al. (MRS Symposium Proceedings, Warrendale, PA, 2005) “Dislocation structure, phase stability and yield stress behavior of ultra-high temperature L12 intermetallics: combined first principles-Peierls-Nabarro approach”, Vol. 842, pp. 511-516.

  5. O.Yu. Kontsevoi, Yu.N. Gornostyrev, and A.J. Freeman, JOM, Vol. 57, No. 3, “Theoretical modeling of the dislocation properties and mechanical behavior of iridium, rhodium and their refractory alloys”, pp. 44-47 (2005).

  6. O.Yu. Kontsevoi, Yu.N. Gornostyrev, and A.J. Freeman, “Strong ‘chemical interactions’ of transition metal impurities with edge and screw dislocations in NiAl: electronic mechanism”, Physical Review B (submitted).

  7. O.Yu. Kontsevoi, Yu.N. Gornostyrev, A.F. Maksyutov, K.Yu. Khromov, and A.J. Freeman, “Dislocation structure, phase stability and yield stress behavior of L12 intermetallics: Ir3X (X = Ti, Zr, Hf, V, Nb, Ta)”, Metallurgical and Materials Transactions A, Vol. 36, pp. 559-566 (2005).

  8. N.I. Medvedeva, Yu.N. Gornostyrev, and A.J.Freeman, “Solid solution softening in bcc Mo alloys: Effect of transition metal additions on dislocation structure and mobility”, Physical Review, Vol. B 72, Art. No. 134107 (2005).

  9. O.N. Mryasov, Yu.N. Gornostyrev, and A.J. Freeman, “New features of dislocation structures originating in lattice discreteness”, Physical Review B (submitted), cond-mat/0006257.

MCA94P030

  1. R.B. Capaz, C.D. Spataru, P. Tangney, M.L. Cohen, and S.G. Louie, Family behavior of the pressure and temperature dependences of the band gap of semiconducting carbon nanotubes, XIX International Winterschool/Euroconference on Electronic Properties of Novel Materials, AIP Conference Proceedings 786, 411 (2005).

  2. R.B. Capaz, C.D. Spataru, P. Tangney, M.L. Cohen, and S.G. Louie, “Temperature and hydrostatic pressure effects on the band gap of semiconducting carbon nanotubes,” 27th Conference on the Physics of Semiconductors, AIP Conference Proceedings 772, 1047 (2005).

  3. S. B. Cronin, Y. Yin, A. Walsh, R. B. Capaz, A. Stolyarov, P. Tangney, M. L. Cohen,S. G. Louie, A. K. Swan, M. S. ¨Unl¨u, B. B. Goldberg, M. Tinkham, “Temperature dependence of the optical transition energies of carbon nanotubes: The role of electron-phonon coupling and thermal expansion,” submitted to Physical Review Letters.

  4. M. Ishigami, J.D. Sau, S. Aloni, M.L. Cohen, and A. Zettl, “Observation of the giant stark effect in boron nitride nanotubes,” Phys. Rev. Lett. 94, 56804 (2005).

  5. S.-H. Jhi, S.G. Louie, and M.L. Cohen, “Reentrant Semiconducting Behavior of Zigzag Carbon Nanotubes at Substitutional Doping by Oxygen Dimers,” Phys. Rev. Lett. 95, 226403 (2005).

  6. S.-H. Jhi, D.J. Roundy, S.G. Louie, and M.L. Cohen, “Formation and Electronic Properties of Double- Walled Boron Nitride Nanotubes,” Solid State Communications 134, 397 (2005).

  7. J. E. Moussa and M. L. Cohen, “Stability Limitations on the Maximum Conventional Superconducting Transition Temperature,” in preparation.

  8. F.J. Ribeiro, J.B. Neaton, S.G. Louie, and M.L. Cohen, Mechanism for biased-assisted indium mass transport on carbon nanotube surfaces,“ Phys. Rev B 72, 075302 (2005).

  9. Y.-W. Son, M. L. Cohen, S. G. Louie, “Electrically tunable magnetic properties of defective metallic carbon nanotubes,” in preparation.

  10. Y.-W. Son, J. Ihm, M.L. Cohen, S.G. Louie, and H.J. Choi, “Electrical Switching in Metallic Carbon Nanotubes,” Phys. Rev. Lett. 95, 216602 (2005).

  11. Y.-W. Son, J. Ihm, M.L. Cohen, S.G. Louie, and H.J. Choi, “Tunable resistance of defective metallic carbon nanotubes in the field effect regime,” in preparation.

  12. P. Tangney, R.B. Capaz, C.D. Spataru, M.L. Cohen, and S.G. Louie, “Structural Transformations of Carbon Nanotubes under Hydrostatic Pressure,” Nano Lett. 5, 2268 (2005).

  13. P.H. Zhang, R.B. Capaz, M.L. Cohen, and S.G. Louie, “Theory of Sodium Ordering in NaxCoO2,” Phys. Rev. B 71, 153102 (2005).

  14. P.H. Zhang, S.G. Louie, and M.L. Cohen, “Nonlocal Screening, Electron-Phonon coupling, and Phonon Renormalization in Metals,” Phys.Rev. Lett. 94, 225502 (2005).

MCA93S030

  1. Clark and D. M. Ceperley, Off-Diagonal Long-Range Order in Solid 4He, submitted to Phys. Rev. Letts., Dec. 2005., cond-mat/05

  2. S. A. Khairallah and D. M. Ceperley, "Superfluidity of Dense 4He in Vycor", Phys. Rev. Letts. 95, 185301 (2005)

MCA01S026

  1. M. Bajdich, L. Mitas, G. Drobny, L.K. Wagner, Approximate and exact nodes of fermionic wavefunctions: coordinate transformations and topologies, Phys. Rev. B 72, 075131 (2005)

  2. J. C. Grossman and L. Mitas, Coupled Quantum Monte Carlo and Quantum Molecular Dynamics Simulations, submitted to Phys. Rev. Lett. 94, 056403 (2005)

  3. J.-W. Lee, L.K. Wagner and L. Mitas, Quantum Monte Carlo of the MnO solid, to appear in Phys. Rev. B, 2005; cond-mat/0411247

  4. L. Mitas, M. Bajdich, G. Drobny, and L.K. Wagner, Investigation of nodes of fermionic wavefunctions, to appear in Condensed Matter Theories, Vol. 20, Eds. R.M. Panoff and J.W. Clark., Nova Science Publishers 2005.

Metals, Ceramics, and Electronic Materials


DMR060007

  1. S. Curtarolo, D. Morgan, and G. Ceder, Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys, To be published in CALPHAD (2005).
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Appendix User Bibliography iconAppendix Bibliography (list of all articles cited and what chapter cited in)

Appendix User Bibliography iconAppendix b – hibernacula: forest habitat analysis 98 appendix c – literature cited 101

Appendix User Bibliography iconKeywords user interface, data model, automatic generation, screens, graphical user interface introduction

Appendix User Bibliography iconAppendix 8: Curricula Vitae for Part-Time Faculty Appendix 1

Appendix User Bibliography iconDraft appendix a appendix a documents to for accreditation

Appendix User Bibliography iconBochs User Manual

Appendix User Bibliography iconXml in the User Interface Context

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