Supercomputing had its first moment of fame when Deep Blue defeated chess champion Garry Kasparov in 1997. Today, supercomputers can do far more than checkmating grandmasters. Leading-edge systems are advancing into the regime of exaflop performance — one quintillion calculations in a single second — or a billion times greater than that attainable with a desktop computer.

In the past ten years, this tremendous computational capability has enabled large-scale simulations of real-world systems in all areas of science. Supercomputers are helping scientists discover the origins of the universe, understand climate change, anticipate virus mutations to prevent future pandemics, and decipher the complex operation of the human brain.

 

Extending research into industry applications

Researchers at IBM Research – Zurich have always been at the forefront of both supercomputing technology and deep-computing applications. IBM scientists have pioneered various atomistic simulations in biology, chemistry and materials science. We have developed advanced computer-based models that scale optimally on massively parallel architectures, and applied those models to understand the complex behavior of materials used in IBM’s own computer chips. We are exploring modeling techniques in other fields as well, ranging from the design of novel therapeutics to advanced fluid dynamics for the optimization of aircraft design.

By means of numerous partner and client engagements, scientists at IBM Research – Zurich are extending the role of supercomputing beyond its traditional realm of academic research into fields of commercial applications. Supercomputing is poised to change the world of business in profound ways.

Ask the experts

Costas Bekas

Costas Bekas

IBM Research scientist

Teo Laino

Teo Laino

IBM Research scientist

Cristiano Malossi

Cristiano Malossi

IBM Research scientist

Valery Weber

Valery Weber

IBM Research scientist

Federico Zipoli

Federico Zipoli

IBM Research scientist

Publications

2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005


2017

  1. A. Kachmar, M. Carignano, T. Laino, M. Iannuzzi, J. Hutter,
    Mapping the free energy of lithium solvation in the protic ionic liquid Ethylammonuim Nitrate: A metadynamics study,
    ChemSusChem, 2017.
  2. O. Nibel, M. Bon, M.L. Agiorgousis, T. Laino, L. Gubler, T.J. Schmidt,
    Unraveling the Interaction Mechanism between Amidoxime Groups and Vanadium Ions at Various pH Conditions,
    The Journal of Physical Chemistry C 121(12), 6436-6445, 2017.
  3. M. Wlotzka, V. Heuveline, M.F. Dolz, M.R. Heidari, T. Ludwig, A.C.I. Malossi, E.S. Quintana-Orti,
    Energy-Aware High Performance Computing,
    ICT-Energy Concepts for Energy Efficiency and Sustainability, InTech, 2017.

2016

  1. F. Zipoli, D. Krebs, A. Curioni,
    Structural origin of resistance drift in amorphous GeTe,
    Physical Review B 93(11), 115201, 2016.
  2. A. Pozdneev, V. Weber, T. Laino, C. Bekas, A. Curioni,
    Enhanced MPSM3 for applications to quantum biological simulations,
    IEEE Int’l Conf. on High Performance Computing, Networking, Storage and Analysis SC16, 96-106, 2016.
  3. V. Weber, A.C.I. Malossi, I. Tavernelli, T. Laino, C. Bekas, M. Modani, N. Wilner, T. Heller, A. Curioni,
    First Experiences with ab initio Molecular Dynamics on OpenPOWER: The Case of CPMD,
    In: Proc. ISC High Performance Workshops, LNCS 9945, M. Taufer et al. (Eds.) pp. 228-234, Springer, 2016.
  4. M. Bon, T. Laino, A. Curioni, M. Parrinello,
    Characterization of Vanadium Species in Mixed Chloride-Sulfate Solutions: An Ab Initio Metadynamics Study,
    The Journal of Physical Chemistry C 120(20) 10791-10798, 2016.
  5. S. Catalan, A.C.I. Malossi, C. Bekas, E.S. Quintana-Orti,
    The Impact of Voltage-Frequency Scaling for the Matrix-Vector Product on the IBM POWER8,
    Proc. 22nd Int’l Conf. on Parallel and Distributed Computing (Euro-Par 2016), Grenoble, France, pp. 103-116, 2016.
  6. P.W.J. Staar, P.K. Barkoutsos, R. Istrate, A.C.I. Malossi, I. Tavernelli, N. Moll, H. Giefers, C. Hagleitner, C. Bekas, A. Curioni,
    Stochastic Matrix-Function Estimators: Scalable Big-Data Kernels with High Performance,
    Best Paper Award, IEEE Int’l Parallel and Distributed Processing Symposium (IPDPS), pp. 812-821, 2016.

2015

  1. V. Weber, T. Laino, A. Pozdneev, I. Fedulova, A. Curioni
    Semiempirical molecular dynamics (SEMD) I: Midpoint-based parallel sparse matrix–matrix multiplication algorithm for matrices with decay,
    Journal of Chemical Theory and Computation 11(7) 3145-3152, 2015.
  2. V. Weber, T. Laino, A. Curioni, T. Eckl, C. Engel, J. Kasemchainan, N. Salingue,
    Computational Study of Lithium Titanate as a Possible Cathode Material for Solid-State Lithium–Sulfur Batteries,
    The Journal of Physical Chemistry C 119(18) 9681-9691, 2015.
  3. L. Mones, A. Jones, A.W. Götz, T. Laino, R.C. Walker, B. Leimkuhler, G. Csányi, N. Bernstein,
    The adaptive buffered force QM/MM method in the CP2K and AMBER software packages,
    Journal of Computational Chemistry 36(9) 633-648, 2015.
  4. J. Rudi, A.C.I. Malossi, T. Isaac, G. Stadler, M. Gurnis, P.W.J. Staar, Y. Ineichen, C. Bekas, A. Curioni, O. Ghattas,
    An Extreme-scale Implicit Solver for Complex PDEs: Highly Heterogeneous Flow in Earth’s Mantle,
    Proc. Int’l Conference for High Performance Computing, Networking, Storage and Analysis, pp. 1-12, ACM Gordon Bell Prize Winner, 2015.
  5. A.C.I. Malossi, Y. Ineichen, C. Bekas, A. Curioni, E.S. Quintana-Orti,
    Systematic derivation of time and power models for linear algebra kernels on multicore architectures,
    Sustainable Computing: Informatics and Systems7, 24-40, 2015.
  6. A.C.I. Malossi, Y. Ineichen, C. Bekas, A. Curioni,
    Fast Exponential Computation on SIMD Architectures,
    HiPEAC 2015, 1st Workshop On Approximate Computing (WAPCO), 2015.

2014

  1. K. Meier, T. Laino, A. Curioni,
    Solid-state electrolytes: Revealing the mechanisms of li-ion conduction in tetragonal and cubic LLZO by first-principles calculations,
    The Journal of Physical Chemistry C 118(13) 6668-6679, 2014.
  2. V. Weber, C. Bekas, T. Laino, A. Curioni, A. Bertsch, S. Futral,
    Shedding Light on Lithium/Air Batteries Using Millions of Threads on the BG/Q Supercomputer,
    IEEE 28th Int’l Parallel and Distributed Processing Symposium, pp. 735-744, 2014.
  3. S. Manabe, H. Satoh, J. Hutter, H.P. Lüthi, T. Laino, Y. Ito,
    Significant Substituent Effect on the Anomerization of Pyranosides: Mechanism of Anomerization and Synthesis of a 1, 2-cis Glucosamine Oligomer from the 1, 2-trans Anomer,
    Chemistry - A European Journal 20(1) 124-132, 2014.
  4. A.C.I. Malossi, Y. Ineichen, C. Bekas, A. Curioni, .S. Quintana-Orti,
    Performance and energy-aware characterization of the sparse matrix-vector multiplication on multithreaded architectures,
    43rd International Conference on Parallel Processing (ICPP), 3rd International Workshop on Power-aware Algorithms, Systems, and Architectures, pp. 139-148, 2014.
  5. F.E. Faisal, Y. Ineichen, A.C.I. Malossi, P. Staar, C. Bekas, A. Curioni,
    Massively Parallel and Near Linear Time Graph Analytics,
    SC’14, 2014.
  6. A.C.I. Malossi, Y. Ineichen, C. Bekas, A. Curioni, E.S. Quintana-Orti,
    Machine Learning Algorithms for the Performance and Energy-Aware Characterization of Linear Algebra Kernels on Multithreaded Architectures,
    SC’14, 2014.
  7. P. Klavik, A.C.I. Malossi, C. Bekas, A. Curioni,
    Changing computing paradigms towards power efficiency,
    Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 372(2018), 20130278, The Royal Society, 2014.

2013

  1. T. Laino, A. Curioni,
    Chemical reactivity of aprotic electrolytes on a solid Li2O2 surface: Screening solvents for Li-air batteries,
    New Journal of Physics 15(9) 095009, 2013.
  2. F. Zipoli, T. Laino, S. Stolz, E. Martin, C. Winkelmann, A. Curioni,
    Improved coarse-grained model for molecular-dynamics simulations of water nucleation,
    The Journal of Chemical Physics 139(9) 094501, 2013.
  3. D. Mondal, S.Y. Li, L. Bellucci, T. Laino, A. Tafi, S. Guccione, S.D. Lepore,
    Stereoretentive Chlorination of Cyclic Alcohols Catalyzed by Titanium (IV) Tetrachloride: Evidence for a Front Side Attack Mechanism,
    The Journal of Organic Chemistry 78(5) 2118-2127, 2013.
  4. C. Tuma, T. Laino, E. Martin, S. Stolz, A. Curioni,
    Modeling the impact of solid surfaces in thermal degradation processes,
    ChemPhysChem 14(1) 88-91, 2013.
  5. S. Alam, C. Bekas, H. Boettiger, A. Curioni, G. Fourestey, W. Homberg, M. Knobloch, T. Laino, T. Maurer, B. Mohr, D. Pleiter, A. Schiller, T. Schulthess, V. Weber,
    Early experiences with scientific applications on the IBM Blue Gene/Q supercomputer,
    IBM Journal of Research and Development 57(1/2) 14:1-14:9 2013.

2012

  1. T. Laino,
    Multigrid QM/MM Approaches in ab initio Molecular Dynamics,
    Hierarchical Methods for Dynamics in Complex Molecular Systems, 279, 2012.
  2. H. Freedman, T. Laino, A. Curioni,
    Reaction dynamics of ATP hydrolysis in actin determined by ab initio molecular dynamics simulations,
    Journal of Chemical Theory and Computation 8(9) 3373-3383, 2012.
  3. C. Bekas, A. Curioni, P. Arbenz, C. Flaig, G. H. van Lenthe, R. Müller, A. J. Wirth,
    Combinatorial Scientific Computing,
    O. Schenk Chapman, U. Neumann (Eds.) Hall/CRC, pp. 407-425, 2012.
  4. C. Bekas, A. Curioni, I. Fedulova,
    Low Cost Data Uncertainty Quantification,
    Concurrency and Computation: Practice and Experience 24(8) 908-920, 2012.
  5. Y. Ineichen, A. Adelmann, C. Bekas, A. Curioni, P. Arbenz,
    A fast and scalable low dimensional solver for charged particle dynamics in large particle accelerators,
    Computer Science – Research and Development, 28(2-3) 185–192, 2012.
  6. T. Laino, A. Curioni,
    A new piece in the puzzle of lithium/air batteries: Computational study of the chemical stability of propylene carbonate in the presence of lithium peroxide,
    Chem. Eur. J. 18, 3510-3520, 2012.
  7. T. Laino, C. Tuma, P. Moor, E. Martin, S. Stolz, A. Curioni,
    Mechanisms of Propylene Glycol and Triacetin Pyrolysis,
    J. Phys. Chem. A, 116, 4602, 2012.
  8. Philip T. Shemella, Teodoro Laino, Oliver Fritz, Alessandro Curioni,
    Understanding the Self-Healing Hydrophobic Recovery of High-Voltage Insulators,
    J. Phys. Chem. B, 116 (24), 7351-7356, 2012.

2011

  1. G.N. Shumkin, A.M. Popov, A. Curioni, T. Laino,
    Ab initio simulation of a molecular switch on the base of an isomerization reaction,
    Mathematical Models and Computer Simulations 3(3), 375-381, 2011.
  2. M. Bokdam, P. A. Khomyakov, G. Brocks, P.J. Kelly,
    Electrostatic doping of graphene through ultrathin hexagonal boron nitride films,
    Nano Letters, 11, 4631, 2011.
  3. L. Gross, N. Moll, F. Mohn, A. Curioni, G. Meyer, F. Hanke, M. Persson,
    High-Resolution Molecular Orbital Imaging Using a p-Wave STM Tip,
    Phys. Rev. Lett. 107, 086101, 2011.
  4. V.M. Karpan, P.A. Khomyakov, A.A. Starikov, P.J. Kelly,
    Ni(111)|graphene|h-BN junctions as ideal spin injectors,
    Phys. Rev. B, 84, 153406, 2011.
  5. P.A. Khomyakov, W. Andreoni, N.D. Afify, A. Curioni,
    Large-scale simulations of a-Si:H: The origin of midgap states revisited,
    Phys. Rev. Lett. 107, 255502, 2011.
  6. T. Laino, C. Tuma, A. Curioni, E. Jochnowitz, S. Stolz,
    A Revisited Picture of the Mechanism of Glycerol Dehydration,
    J. Phys. Chem. A 115, 3592, 2011.
  7. G. Murdachaew, C. J. Mundy, G.K. Schenter, T. Laino, J. Hutter,
    Semiempirical Self-Consistent Polarization Description of Bulk Water, the Liquid-Vapor Interface, and Cubic Ice,
    J. Phys. Chem. A 115, 6046, 2011.
  8. B. Pereira, P.T. Shemella, G. Amitai, G. Belfort, S.K. Nayak, M. Belfort,
    Spontaneous Proton Transfer to a Conserved Intein Residue Determines On-Pathway Protein Splicing,
    J. Mol. Biol. 406, 430, 2011.
  9. H. Satoh, S. Manabe, Y. Ito, H.P. Lüthi, T. Laino, J. Hutter,
    Endocyclic Cleavage in Glycosides with 2,3-trans Cyclic Protecting Groups,
    J. Am. Chem. Soc. 133(14), 2011.
  10. P. Shemella, N. Topilina, I. Soga, B. Pereira, G. Belfort, M. Belfort, S. Nayak,
    Electronic Structure of Neighboring Extein Residue Modulates Intein C-Terminal Cleavage Activity,
    Biophys. J. 100, 2217, 2011.
  11. P.T. Shemella, T. Laino, O. Fritz, A. Curioni,
    Molecular Motion of Amorphous Silicone Polymers,
    J. Phys. Chem. B 115, 2831, 2011.
  12. P.T. Shemella, T. Laino, O. Fritz, A. Curioni,
    Surface Dynamics of amorphous polymers used for high-voltage insulators,
    J. Phys. Chem. B 115(46), 13508–13512, 2011.
  13. P. H.-L. Sit, F. Zipoli, J. Chen, R. Car, M. H. Cohen, A. Selloni,
    Oxidation State Changes and Electron Flow in Enzymatic Catalysis and Electrocatalysis through Wannier-Function Analysis,
    Chem. Eur. J. 17, 12136, 2011.
  14. M. Treier, C. A. Pignedoli, T. Laino, R. Rieger, K. Müllen, D. Passerone, R. Fasel,
    Surface-assisted cyclodehydrogenation provides a synthetic route towards easily processable and chemically tailored nanographenes,
    Nat. Chem. 3, 61, 2011.
  15. V. Weber, S. Merchant, D. Asthagiri,
    Regularizing binding energy distributions and thermodynamics of hydration. Application to water modeled with classical and ab initio simulations,
    J. Chem. Phys. 135, 181101, 2011.

2010

  1. C.A. Pignedoli, T. Laino, M. Treier, R. Fasel, D. Passerone,
    A simple approach for describing metal-supported cyclohexaphenylene dehydrogenation, The European Physical Journal B-Condensed Matter and Complex Systems 75(1) 65-70, 2010.
  2. G.N. Shumkin, M. Popov, A. Curioni, T. Laino,
    A multiscale modelling of naphthalocyanine-based molecular switch,
    Procedia Computer Science 1(1) 185-192, 2010.
  3. C. Bekas, A. Curioni,
    A new energy aware performance metric,
    Computer Science-Research and Development, Springer, 2010.
  4. C. Bekas and A. Curioni,
    Very Large Scale Wavefunction Orthogonalization in Density Functional Theory Electronic Structure Calculations,
    Computer Physics Communications 181(6) 1057-1068, 2010.
  5. C. Bekas, A. Curioni, P. Arbenz, C. Flaig, G. H. Van Lenthe, R. Mueller, A. Wirth,
    Extreme Scalability Challenges in Micro-Finite Element Simulations of Human Bone,
    Concurrency and Computation: Practice and Experience 22(6) 2282-2296, 2010.
  6. C. Bekas, P. D'Ambra, A. Grama, Y. Saad, P. Yanev,
    Special issue on Parallel Matrix Algorithms and Applications,
    Parallel Computing 36, 213-214, 2010.
  7. L. Bellucci, T. Laino, A. Tafi, M. Botta,
    Metadynamics simulations of enantioselective acylation give insights into the catalytic mechanism of Burkholderia cepacia lipase,
    J. Chem. Theory Comput. 6(4), 1145-1156, 2010.
  8. L. Gross, F. Mohn, N. Moll, G. Meyer, R. Ebel, W. M. Abdel-Mageed, M. Jaspars,
    Organic structure determination using atomic-resolution scanning probe microscopy,
    Nat. Chem. 2, 821, 2010.
  9. P. A. Khomyakov, A. A. Starikov, G. Brocks, P. J. Kelly,
    Nonlinear screening of charges induced in graphene by metal contacts,
    Phys. Rev. B, 82, 115437, 2010.
  10. N. Moll, L. Gross, F. Mohn, A. Curioni, G. Meyer,
    The mechanisms underlying the enhanced resolution of atomic force microscopy with functionalized tips,
    New J. Phys. 12, 125020, 2010.
  11. S. Schönenberger, T. Stöferle, N. Moll, R.F. Mahrt, M. S. Dahlem, T. Wahlbrink, J. Bolten, T. Mollenhauer, H. Kurz, B.J. Offrein,
    Ultrafast all-optical modulator with femtojoule absorbed switching energy in silicon-on-insulator,
    Opt. Express 18, 22485, 2010.
  12. C. Tuma, A. Curioni,
    Large scale computer simulations of strain distribution and electron effective masses in silicon <100> nanowires,
    Appl. Phys. Lett. 96, 193106, 2010.

2009

  1. N. Goldman, E. Reed, I.F.W. Kuo, L. Fried, C.J. Mundy, A. Curioni,
    Ab initio simulation of the equation of state and kinetics of shocked water,
    Journal of Chemical Physics 130(12), 124517, 2009.
  2. L. Gross, F. Mohn, N. Moll, P. Liljeroth, G. Meyer,
    The chemical structure of a molecule resolved by atomic force microscopy,
    Science, 325, 1110, 2009.
  3. P. Clausen, W. Andreoni , A. Curioni , E. Hughes,
    Adsorption of Low-Molecular-Weight Molecules on a Dry Clay Surface: an ab Initio Study,
    J. Phys. Chem. C, 113, 12293, 2009.
  4. P. Clausen, W. Andreoni , A. Curioni , E. Hughes,
    Water adsorption at a sodium smectite clay surface: an ab initio study of the first stage,
    J. Phys. Chem. C, 113, 15218, 2009.
  5. P. Schoen, B. Michel, A. Curioni, D. Poulikakos,
    Hydrogen-bond enhanced thermal energy transport at functionalized, hydrophobic and hydrophilic silica–water interfaces,
    Chem. Phys. Lett. 476, 271, 2009.

2008

  1. C. Bekas, A. Curioni,
    Atomic Wavefunction Inititalization in ab-initio Molecular Dynamics Using Distributed Lanczos,
    Parallel Computing 34(6-8) 441-450, 2008.
  2. P. Chatelain, A. Curioni, M. Bergdorf, D. Rossinelli, W. Andreoni, P. Koumoutsakos,
    Billion Vortex Particle Direct Numerical Simulations of Aircraft Wakes,
    Computer Methods in Applied Mechanics and Engineering 197(13-16), 1296-1304, 2008
  3. The Blue Gene Team Overview of the IBM Blue Gene/P Project,
    IBM Research & Development 52, 199, 2008.
  4. A. Curioni, R. Walshe,
    Supercomputing at Work,
    ERCIM news 74, 14, 2008.
  5. C.J. Mundy, A. Curioni, N.Goldman, I.-F. W. Kuo, E.J. Reed, L.E. Fried, M. Ianuzzi,
    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.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: Conference Series 125(1), 2008.
  7. V. Vitale, A.Curioni, W. Andreoni,
    Metal−Carbon Nanotube Contacts: The Link between Schottky Barrier and Chemical Bonding,
    J. Am. Chem. Soc. 130, 5848, 2008.
  8. Y. Zhang, X. Peng, Y. Chen, J. Chen, A. Curioni, W. Andreoni, S.K. Nayak, X.-C. Zhang,
    A First Principles Study of Terahertz (THz) Spectra of Acephate,
    Chem. Phys. Lett. 452, 59, 2008.

2007

  1. C. Bekas, A. Curioni, W. Andreoni,
    New Scalability Frontiers in ab-initio Electronic Structure Calculations Using the BG/L Supercomputer,
    In: Lecture Notes in Computer Science 4699, 1026 (2007).
  2. S. Billeter, A. Curioni, W. Andreoni,
    Towards a Parameter-Free Characterization of Charge Transfer via Hopping: The Case of Alq3,
    Phys. Rev. Lett. 98, 076803 (2007).
  3. C. Pignedoli, A. Curioni, W. Andreoni,
    Anomalous Behavior of the Dielectric Constant of Hafnium Silicates: A First Principles Study,
    Phys. Rev. Lett. 98, 037602 (2007).

2006

  1. G. Almasi, G. Bhanot, D. Chen, M. Eleftheriou, B. Fitch, A. Gara, R. Germain, J. Gunnels, M. Gupta, P. Heidelberg, M. Pitman, A. Rayshubskiy, J. Sexton, F. Suits, P. Vranas, B. Walkup, C. Ward, Y. Zhestkov, A. Curioni, W. Andreoni, C. Archer, J. Moreira, R. Loft, H. Tufo, T. Voran, K. Riley,
    Early Experience with Scientific Applications on the BG/L Supercomputer,
    In European Conference on Parallel Processing (Euro-Par 2005), pp. 560-570, 2006.
  2. W. Andreoni, A. Curioni, D. Fischer, S.R. Billeter, C.A. Pignedoli,
    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, pp. 203-214, 2006.
  3. S. Billeter, A.Curioni, D. Fischer, W. Andreoni,
    Ab initio derived augmented Tersoff potential for silicon oxynitride compounds and their interfaces with silicon,
    Phys. Rev. B 73, 2006.
  4. A. Callegari, P. Jamison, D. Neumayer, F. McFeely, J. Shepard, W. Andreoni, A. Curioni, C. Pignedoli,
    Electron Mobility Temperature Dependence of W/HfO2 Gate Stacks: The Role of the Interfacial Layer,
    Journal of Applied Physics 99, 023709, 2006.
  5. Ph. Ferrara, A. Curioni, E. Vangrevelinghe, T. Meyer, T. Mordasini, W. Andreoni, P. Acklin, E. Jakoby,
    New Scoring Functions for Virtual Screening from Molecular Dynamics Simulations with a Quantum Refined Force Field,
    J. Chem. Inf. Model. 46(1), 254–263, 2006.
  6. C.A. Pignedoli, A.Curioni, W. Andreoni,
    Reply to Comment on “Disproving a Silicon Analog of an Alkyne with the Aid of Topological Analyses of the Electronic Structure and Ab Initio Molecular Dynamics Calculations”,
    ChemPhysChem 7, 801, 2006.

2005

  1. J. Ribas-Ariño, A. Curioni, W. Andreoni, 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.
  2. M. Ashworth, I.J Bush, M.F. Guest, A.G. Sunderland, S. Booth, J. Hein, L. Smith, K. Stratford, A.Curioni,
    HPCx: Towards Capability Computing,
    J. Conc. and Comp. 3648, 560, 2005.
  3. S. Billeter, A. Curioni,
    Calculation of Non-Adiabatic Couplings in Density Functional Theory,
    J. Chem. Phys. 122, 034105, 2005.
  4. A. Curioni, T. Mordasini, W. Andreoni,
    Enhancing the accuracy of virtual screening: molecular dynamics with quantum-refined force fields,
    J. Comp. Aided Mol. Des. 18, 773 , 2005.
  5. J. Hutter, A. Curioni,
    Dual-level Parallelism for ab-initio Molecular Dynamics: Reaching Teraflop Performance with the CPMD Code,
    Parallel Computing 31(1), 1-17, 2005.
  6. J. Hutter, A. Curioni,
    Car-Parrinello Molecular Dynamics on Massively Parallel Computers,
    ChemPhysChem 6(9), 1788-1793, 2005.
  7. C. Pignedoli, A. Curioni, W. Andreoni,
    Disproving a Silicon Analog of an Alkyne with the Aid of Topological Analyses of the Electronic Structure and Ab Initio Molecular Dynamics Calculations,
    ChemPhysChem 6(9), 1795-1799, 2005.
  8. S.A. Shevlin, A. Curioni, W. Andreoni,
    Ab-initio Design of High-k Dielectrics: LaxY1-xAlO3,
    Phys. Rev. Lett. 94, 146401, 2005.