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Publications

2009 | 2008 | 2007 | 2006 | 2005

  1. N. Goldman, E.J. Reed, W. Kuo, L. Fried, C. Mundy and A. Curioni
    “A Microscopic Picture of Electrical Conductivity of H2O in Ab-initio Molecular Dynamics Simulations of Shock Compression”
    J. Chem. Phys (2009) (in press).
  2. Y. Zhang, X. Peng, Y. Chen, J. Chen, A. Curioni , S.K. Nayak, X.-C. Zhang
    “A First Principles Study of Terahertz (THz) Spectra of Acephate”
    Chem. Phys. Lett. 452, 59 (2008).
  3. A. Curioni and R. Walshe
    “Supercomputing at Work”
    ERCIM news 74, 14 (2008).
  4. E. Vitale, A.Curioni and W. Andreoni
    “A First Principle Study of Metal Contacts in Carbon Nanotube Based Devices”
    J. Am. Chem. Soc., 130, 5848 (2008)
  5. C.J., Mundy, A.Curioni, W. I.-F. Kuo, et al.
    “Ultrafast Transformation of Graphite to Diamond: An ab initio Molecular Dynamics Study of Graphite under Shock Compression”
    J. Chem. Phys. 128, 184701 (2008).
  6. C. Bekas, and A.Curioni
    “Atomic Wavefunction Inititalization in ab-initio Molecular Dynamics Using Distributed Lanczos”
    Parallel Computing 34, 441-450 (2008).
  7. G. Chiu , A.Curioni et al.
    “Overview of the IBM Blue Gene/P Project”
    IBM Journal of Research & Development 52, 199 (2008).
  8. Chatelain, P., A. Curioni et al.
    “Billion Vortex Particle Direct Numerical Simulations of Aircraft Wakes”
    Computer Methods in Applied Mechanics and Engineering 197, 1296 (2008).
  9. C. Bekas, A. Curioni, P. Arbenz, C. Flaig, G.H. van Lenthe, R. Müller
    “Extreme Scalability Challenges in Micro-Finite Element Simulations of Human Bone”
    Concurrency and Computation: Practice and Experience, Wiley, (2008) (in press).
  10. C.J. Mundy, R. Rousseau, A. Curioni , S. Kathmann, G. Schenter
    “A Molecular Approach to Understanding Complex Systems: Computational Statistical Mechanics Using State of the Art Algorithms on Tera-Scale Computational Platforms”
    Journal of Physics, 012014 (2008).
  11. S. Billeter, A. Curioni and W. Andreoni
    “Towards a Parameter-Free Characterization of Charge Transfer via Hopping: The Case of Alq3”
    Phys. Rev. Lett. 98, 076803 (2007).
  12. C. Pignedoli, A.Curioni and W. Andreoni
    “Anomalous Behavior of the Dielectric Constant of Hafnium Silicates: A First Principles Study”
    Phys.Rev.Lett. 98, 037602 (2007).
  13. C. Bekas, A.Curioni
    “New Scalability Frontiers in ab-initio Electronic Structure Calculations Using the BG/L Supercomputer”
    Lecture Notes in Computer Science 4699 1026 (2007).
  14. S. Billeter, A.Curioni, D. Fischer and W. Andreoni
    “Ab initio-Derived Augmented Tersoff Potentials for Silicon, Its Oxides, Oxynitrides and Their Interfaces”
    Phys. Rev. B 73, 155329 (2006).
  15. J. Ribas-Ariño, A. Curioni, W. Andreoni and J. J. Novoa
    “Broken inter-C60 Bonds as Cause of Magnetism in Polymeric C60: A Density Functional Study Using C60 Dimers”
    J. Phys. Chem. A 109, 4979 (2005).
  16. G.Almasi, G. Bhanot, D. Chen, A.Curioni et al
    “Early Experience with Scientific Applications on the BG/L Supercomputer”
    Lectore Notes in Computer Science 3648, 560 (2005).
  17. Ph. Ferrara, A. Curioni, E. Vangrevelinghe, T. Meyer, T. Mordasini, W. Andreoni, P. Acklin and E. Jakoby
    “New Scoring Functions for Virtual Screening from Molecular Dynamics Simulations with a Quantum Refined Force Field”
    J.Chem. Inf. and Mod. 46, 254 (2006).
  18. C. Callegari, D. Neumayer, F. Mc. Feely, J. Shepard, W. Andreoni, A. Curioni and C. Pignedoli
    “Electron Mobility Temperature Dependence of W/HfO2 Gate Stacks: The Role of the Interfacial Layer”
    J. Appl. Phys. 99, 023079 (2006).
  19. C.A. Pignedoli, A.Curioni and W. Andreoni
    “Answer to Comment on ‘Disproving the Existence of a Silicon Analog of an Alkyne with the Aid of Topological Analyses of the Electronic Structure and ab-initio Molecular Dynamics’ ”
    ChemiPhysChem 7, 801 (2006).
  20. W. Andreoni et al.
    “Studying the Effects of Nitrogen and Hafnium Incorporation into the SiO2/Si(100) Interface with Replica Exchange Molecular Dynamics and Density Functional Theory Calculations”
    In “ Defects in High-K Gate Dielectric Stacks”, NATO Science Series II/220,
    Springer 2006, pp. 203-214.
  21. M. Ashworth, I.J Bush, M.F. Guest, A.G. Sunderland, S. Booth, J. Hein, L. Smith, A.Curioni
    “HPCx: Towards Capability Computing”
    J. Conc. And Comp. 3648, 560 (2005).
  22. S. Billeter and A. Curioni
    “Calculation of Non-Adiabatic Couplings in Density Functional Theory”
    J.Chem. Phys. 122, 034105 (2005).
  23. J. Hutter and A. Curioni
    “Dual-level Parallelism for ab-initio Molecular Dynamics: Reaching Teraflop Performance with the CPMD Code”
    Parrallel Computing 31, 1 (2005).
  24. A.Curioni, T. Mordasini and W. Andreoni,
    “Enhancing the Accuracy of Docking: Molecular Dynamics with Quantum Refined Force Field”
    J. Comp. Aided Mol. Des., 18, 773 (2005).
  25. S.A. Shevlin, A. Curioni and W. Andreoni
    “Ab-initio Design of High-k Dielectrics: La(x)Y(1-x)AlO3”
    Phys. Rev. Lett. 94, 146401 (2005).
  26. J. Hutter and A. Curioni
    “Car-Parrinello Molecular Dynamics on Massively Parallel Computers”
    ChemPhysChem 6, 1788 (2005).
  27. C. Pignedoli, A. Curioni and W. Andreoni
    “Disproving the Existence of a Silicon Analog of an Alkyne with the Aid of Topological Analyses of the Electronic Structure and ab-initio Molecular Dynamics”
    ChemPhysChem 6, 1795 (2005).

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